Entry: 4f90f3fc-cb7c-45a5-9e36-e1a99c6ad872
Entry type: ORCA
Authors: A.A. Alves Jr
Contact: aalvesju@gmail.com
Description: Some molecules calculated using ORCA. Data kindly shared by Felipe Crastro.
Keywords: ORCA 5, molecule
Dataset: ORCA molecule - Example dataset
Upload date: 2026-03-10T00:05:22 UTC
Files: orca.out, orca.xyz, midb.xyz, midb.pdb
Published: True
User: aalvesju
Referenced in collections:
Elements (elements): H, C, O
Number of elements (number_of_elements): 3
Formula (formula): C6H40O2

  • SMILES : [H]Oc1c([H])c([H])c([H])c([H])c1O[H]
  • Reduced SMILES : Oc1ccccc1O
  • Kekulized SMILES : [H]OC1=C([H])C([H])=C([H])C([H])=C1O[H]
  • InChI : InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

  • Charge : 0
  • Enthalpy ( hartree/particle): -382.07377876
  • Entropy : 0.00012742810665772265
  • Energy
    • Alpha
      • Homo ( eV): -5.8342842230303
      • Gap ( eV): 5.7049757212727
    • Beta
      • Homo ( eV): -5.8342842230303
      • Gap ( eV): 5.7049757212727
    • Total ( eV): -10399.89352280648
    • Free energy ( hartree/particle): -382.11177144
  • Orbitals
    • Homos ( array[1])
      1. 28
    • Energies ( eV, array[1, 142])
      1. [-521.6770003472088, -521.6731091191467, -278.83372924948253, -278.824695069646, -277.10259535537165, -277.10090824949856, -277.0644449935316, -277.0551114884594, -29.00692829252425, -28.326698089044353, -22.805317582704003, -20.0461919841742, -19.79984731531655, -16.96382234263545, -16.53769205275245, -15.90502735033995, -13.84158802199845, -13.42672324552615, -12.269450250734701, -11.73270568062345, -11.63109836884675, -10.8188113137192, -10.6319779439659, -10.24957634985825, -9.980292483403451, -9.2748917487523, -8.9207627837116, -6.4966637579174, -5.8342842230303, -0.1293085017576, -0.0021224880339, 0.3749184632189, 2.00953357455745, 3.0527908659894, 3.68531951147665, 3.7763688058539504, 4.288895243270701, 4.5440291894995, 4.9999831573973, 7.119940532487651, 7.91717969168255, 8.28600280465025, 8.359963349216152, 9.2723883013277, 9.66415061189255, 11.02765869397795, 11.13519808769555, 12.620041735718901, 12.7532686769237, 12.8610257617217, 13.3955662096439, 14.3123177719784, 14.477545302002, 14.790394595921851, 14.84405544724045, 14.949907735084949, 15.647634859152, 15.932293158160052, 16.4034038675307, 16.82264967699605, 17.563670114677652, 18.04114828815, 19.2142310976555, 19.682783936831452, 19.7985139574491, 19.798922128224852, 20.4483218324431, 21.5458114142797, 22.1263935257065, 22.27777046073965, 24.712781251938903, 24.9553979610447, 25.684935194235198, 26.78207102806615, 27.7003192165784, 28.16098075408985, 29.36655395734505, 32.19583050653375, 32.592926248568396, 33.02060758739925, 33.60875446386995, 33.719804126259, 34.43598056938995, 35.279832831175504, 35.94354572393005, 37.5375070260039, 37.63364484938555, 40.46836367558425, 40.935501522737596, 41.20377856794555, 42.241865696218, 43.363219662743454, 44.751190779988804, 45.159905783439804, 46.2966886052886, 46.5150871816999, 47.602073168907204, 48.19639702978425, 48.38475423710035, 48.59134307239995, 48.6900387659763, 49.73340490294845, 51.15628822721295, 51.58905809504815, 51.6874272520039, 53.2872390018635, 54.50323416559285, 54.84919971511856, 56.682240246241705, 57.7971995372804, 58.36335961463071, 58.37242100585235, 59.49902676969245, 59.5547828976599, 60.71281781123276, 61.714441683538205, 61.7720753970741, 62.0585024361104, 63.38530235976335, 64.98895091491501, 67.65411560086716, 69.2614649043856, 71.04889915416496, 71.2642228440656, 72.40435266627554, 73.91316954452795, 74.5417253277979, 76.23171560771321, 77.29432019391571, 79.27250625289555, 80.0064245190791, 80.25293245624705, 82.546280776876, 82.59765587185039, 82.6096288812724, 85.90430174897126, 89.0581284876513, 90.50074006607706, 94.44807800420014, 98.85893467526495, 101.63787016211116, 105.23227643613575]
    • Molecular orbital symmetry ( array[1, 142])
      1. ['A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A', 'A']
    • Basis number : 142
    • Mo number : 142
  • Multiplicity : 1
  • Pressure ( atm): 1.0
  • Temperature ( kelvin): 298.15
  • Energies
    • Zero-point correction ( hartree/particle): 0.10782079
  • Partial charges
    • Mulliken
      1. 0.022829
      2. 0.02311
      3. -0.032419
      4. 0.091152
      5. 0.091314
      6. -0.032235
      7. -0.189532
      8. -0.189321
      9. -0.019362
      10. -0.019399
      11. -0.021326
      12. -0.021452
      13. 0.148305
      14. 0.148336
    • Lowdin
      1. -0.037768
      2. -0.037763
      3. -0.044661
      4. 0.010391
      5. 0.0104
      6. -0.044633
      7. -0.058278
      8. -0.058264
      9. 0.026685
      10. 0.026687
      11. 0.032154
      12. 0.03213
      13. 0.071474
      14. 0.071447
  • Total dipole moment ( a.u., array[2, 3])
    1. [0.0, 0.0, 0.0]
    2. [1.5112968908957, -0.5784251895611, -0.0122512168286]
  • Number of atoms : 14

  • Coords
    • 3d ( angstroms, array[8, 14, 3])
      1. 6.164034
      2. 8.759056
      3. 7.571553
      4. 5.663988
      5. 7.45859
      6. 7.447073
      7. 6.548483
      8. 6.381731
      9. 7.379001
      10. 7.932964
      11. 6.580975
      12. 7.433549
      13. 8.437412
      14. 7.892758
      15. 7.558693
      16. 7.542566
      17. 8.967107
      18. 7.626271
      19. 9.773016
      20. 8.193789
      21. 7.619755
      22. 8.723125
      23. 5.463578
      24. 7.360314
      25. 5.484745
      26. 9.613146
      27. 7.626182
      28. 4.587103
      29. 7.27904
      30. 7.4031
      31. 6.189913
      32. 5.354269
      33. 7.281976
      34. 7.964675
      35. 9.97019
      36. 7.722689
      37. 10.326791
      38. 7.407609
      39. 7.558943
      40. 9.661185
      41. 5.678163
      42. 7.409899
  • Mass ( daltons, array[14])
    1. 12.011
    2. 12.011
    3. 12.011
    4. 12.011
    5. 12.011
    6. 12.011
    7. 15.999
    8. 15.999
    9. 1.008
    10. 1.008
    11. 1.008
    12. 1.008
    13. 1.008
    14. 1.008
  • Elements
    • Number ( array[14])
      1. 6
      2. 6
      3. 6
      4. 6
      5. 6
      6. 6
      7. 8
      8. 8
      9. 1
      10. 1
      11. 1
      12. 1
      13. 1
      14. 1
    • Atom count : 14
    • Heavy atom count : 8
  • Core electrons ( array[14])
    1. 0
    2. 0
    3. 0
    4. 0
    5. 0
    6. 0
    7. 0
    8. 0
    9. 0
    10. 0
    11. 0
    12. 0
    13. 0
    14. 0

  • Done : True
  • Scf
    • Targets ( array[8, 3])
      1. [1e-08, 1e-07, 5e-09]
      2. [1e-08, 1e-07, 5e-09]
      3. [1e-08, 1e-07, 5e-09]
      4. [1e-08, 1e-07, 5e-09]
      5. [1e-08, 1e-07, 5e-09]
      6. [1e-08, 1e-07, 5e-09]
      7. [1e-08, 1e-07, 5e-09]
      8. [1e-08, 1e-07, 5e-09]
    • Values ( list(8, [12, 11, 11, 9, 8, 7, 7, 7], 3))
      1. [[0.0, 0.06595501, 0.00317021], [-0.102987791899, 0.03973691, 0.00216822], [-0.041879672346, 0.05829082, 0.00372152], [-0.06241729756, 0.02526735, 0.0013289], [-0.015201001662, 0.00944573, 0.00041176], [-0.000760134729, 0.00502424, 0.00016547], [-7.6328e-05, 0.000399, 0.001863], [7.99165e-05, 0.002094, 0.001407], [6.6055e-06, 0.00138, 0.000949], [-9.0783e-06, 8e-05, 9.8e-05], [1.94e-08, 4.6e-05, 6.2e-05], [-2.8767e-08, 1.3323e-15, 3.9043e-17]]
      2. [[0.0, 0.01790532, 0.00068866], [-0.0009372494, 0.001411, 0.049688], [-0.002096048, 0.004649, 0.008222], [9.52519e-05, 0.002732, 0.005268], [-0.0001995347, 0.00063, 0.00082], [4.975e-07, 0.000541, 0.000576], [-1.6877e-06, 0.000181, 0.000264], [2.3e-09, 7e-05, 0.000128], [-1.187e-07, 1.5e-05, 3e-05], [-4.3e-09, 1e-05, 1.6e-05], [-4.9374e-10, 1.7764e-15, 1.6e-05]]
      3. [[0.0, 0.00996667, 0.00033522], [-0.0005483384, 0.001149, 0.028649], [-0.0013762347, 0.001507, 0.002452], [-6.6775e-06, 0.000833, 0.002214], [-1.86776e-05, 0.000383, 0.000686], [-2.656e-07, 0.000298, 0.000315], [-7.259e-07, 0.000168, 0.000168], [2.37e-08, 7.8e-05, 0.00011], [-8e-08, 1.4e-05, 2.7e-05], [-2.5e-09, 8e-06, 1.5e-05], [-1.4159e-09, 4.4409e-15, 1.5e-05]]
      4. [[-382.1885793826, 0.002686, 0.013653], [-0.0003305796, 0.003058, 0.003229], [-1.09786e-05, 0.001936, 0.00127], [-1.13767e-05, 0.000574, 0.001049], [-2.1358e-06, 0.000161, 0.000392], [-1.713e-07, 0.000103, 0.000227], [-2.572e-07, 3.6e-05, 6.7e-05], [-2.7e-09, 1.7e-05, 3.4e-05], [-1.5597e-08, 2.6645e-15, 3.4e-05]]
      5. [[-382.1889820125, 0.000926, 0.00573], [-4.20766e-05, 0.001511, 0.001579], [6.123e-07, 0.000774, 0.00081], [-5.3307e-06, 0.000187, 0.000236], [2.76e-08, 0.000119, 0.000132], [-1.3e-07, 1.7e-05, 6e-05], [-2e-10, 7e-06, 1.5e-05], [-3.7681e-09, 3.5527e-15, 1.5e-05]]
      6. [[-382.1890338094, 0.00027, 0.002174], [-4.4221e-06, 0.00025, 0.000429], [-9.31e-08, 0.000101, 0.000317], [-3.404e-07, 1.9e-05, 0.000127], [-1.34e-08, 1.7e-05, 3e-05], [1.6e-09, 1.4e-05, 3.1e-05], [1.8587e-09, 3.2301e-15, 3.1e-05]]
      7. [[-382.1890388366, 0.000171, 0.000747], [-2.1068e-06, 0.000147, 0.000199], [-1.361e-07, 0.000158, 0.000146], [-4.4e-09, 8.4e-05, 8.7e-05], [-2.9e-08, 2.4e-05, 3.1e-05], [1.4e-09, 1.7e-05, 1.7e-05], [-3.039e-09, 3.9968e-15, 1.7e-05]]
      8. [[-382.1890370991, 0.000401, 0.001799], [-5.6058e-06, 0.000252, 0.000475], [-4.308e-07, 0.00015, 0.000122], [2.39e-08, 9e-05, 7.1e-05], [-4.46e-08, 1.8e-05, 2.6e-05], [2.4e-09, 1.2e-05, 1.6e-05], [-1.3528e-09, 4.4409e-15, 5.8906e-17]]
    • Scf energies ( eV, array[8])
      1. -10399.386111293112
      2. -10399.781189310945
      3. -10399.87558179609
      4. -10399.8905978547
      5. -10399.89316878636
      6. -10399.893422940697
      7. -10399.893479540378
      8. -10399.89352280648
  • Geometric targets ( array[5])
    1. 5e-06
    2. 0.0003
    3. 0.0001
    4. 0.004
    5. 0.002
  • Geometric values ( array[7, 5])
    1. [nan, 0.0394199238, 0.0130502187, 0.1035760182, 0.0284012567]
    2. [-0.0145188534, 0.0248717388, 0.0047269941, 0.1066914629, 0.0198255754]
    3. [-0.0034688592, 0.0080359181, 0.0022214208, 0.0440773326, 0.0079378441]
    4. [-0.0005518339, 0.0043483464, 0.0010256642, 0.0111786064, 0.0029189967]
    5. [-9.44758e-05, 0.001122596, 0.0002849766, 0.0025879569, 0.0009222837]
    6. [-9.3383e-06, 0.0003498692, 0.0001166722, 0.0017747391, 0.0006328756]
    7. [-2.0803e-06, 0.0002382639, 6.30121e-05, 0.0040661877, 0.0010779407]

  • Displacement ( delta angstrom, array[36, 14, 3])
    1. [[-0.000297, -0.000423, 0.005153], [2.7e-05, 0.000462, -0.005102], [-0.000185, -9.1e-05, -0.00019], [-0.000535, -0.000411, 0.006178], [-0.000177, 0.000758, -0.006426], [-0.000114, 0.000189, 0.000111], [-0.000423, -0.004308, 0.029191], [0.00198, 0.003599, -0.028826], [-0.000428, -0.000597, 0.006312], [3.8e-05, 0.000622, -0.006172], [-0.000517, -0.000947, 0.010093], [6.8e-05, 0.001093, -0.010099], [0.013978, 0.062284, -0.704889], [-0.022589, -0.056979, 0.702255]]
    2. [[-0.000564, -0.001101, 0.013341], [-0.000479, -0.001626, 0.018531], [0.000712, 0.002336, -0.028558], [0.000837, 0.002631, -0.031279], [0.000693, 0.002698, -0.03132], [0.000828, 0.003014, -0.035489], [-0.001641, -0.007896, 0.083388], [-0.002381, -0.006169, 0.075211], [-0.001233, -0.003014, 0.034803], [-0.001175, -0.003976, 0.0449], [0.000741, 0.00272, -0.032741], [0.001077, 0.003738, -0.044118], [0.017569, 0.06552, -0.690977], [0.022695, 0.063494, -0.699854]]
    3. [[0.004818, 0.015639, -0.183157], [-0.004992, -0.015432, 0.180917], [-0.006622, -0.020677, 0.243123], [3.4e-05, 0.00023, -0.002173], [-0.00014, -0.00054, 0.00635], [0.006332, 0.020289, -0.238771], [-0.007483, -0.024307, 0.284559], [0.008001, 0.025181, -0.294853], [0.009615, 0.030768, -0.360042], [-0.009615, -0.030244, 0.354558], [-0.010836, -0.034284, 0.40286], [0.010647, 0.033745, -0.397623], [-0.004304, -0.017124, 0.220667], [0.003072, 0.009102, -0.131967]]
    4. [[-0.003813, -0.012637, 0.148909], [-0.003972, -0.012584, 0.149143], [0.004637, 0.014995, -0.175439], [0.004816, 0.014789, -0.177491], [0.004873, 0.014828, -0.17734], [0.004853, 0.014697, -0.175574], [-0.003174, -0.008306, 0.110233], [-0.003161, -0.009951, 0.10994], [-0.01022, -0.033344, 0.392936], [-0.010487, -0.033351, 0.393408], [0.004421, 0.014928, -0.173965], [0.005045, 0.014491, -0.174271], [-0.008872, -0.039669, 0.463428], [-0.015094, -0.039453, 0.462988]]
    5. [[-0.022529, 0.01015, 0.000549], [-0.023545, 0.007484, 0.000754], [-0.051957, -0.039975, -0.005562], [-0.076607, 0.048453, 0.001278], [-0.089374, 0.015276, -0.001201], [-0.011756, 0.064538, 0.004692], [-0.01899, -0.38064, -0.03329], [0.241037, 0.295407, 0.032224], [-0.046112, -0.007924, -0.000833], [-0.028995, 0.036551, 0.004005], [-0.070981, -0.032616, -0.006178], [-0.030742, 0.071783, 0.005284], [-0.236633, -0.524706, -0.030919], [0.175076, 0.54754, 0.039469]]
    6. [[-0.070012, -0.17953, -0.016309], [-0.068384, -0.180135, -0.016514], [0.08114, 0.007872, 0.001339], [0.016427, 0.236433, 0.022095], [0.146315, 0.186558, 0.021179], [-0.055098, 0.060029, 0.002115], [0.25289, -0.118717, -0.003767], [-0.267308, 0.081082, -0.000627], [-0.13245, -0.227533, -0.021631], [-0.05418, -0.257611, -0.022582], [0.375483, -0.092163, -0.002029], [-0.340879, 0.182676, 0.002507], [-0.029035, -0.317102, -0.025919], [-0.19048, -0.254578, -0.026279]]
    7. [[0.002085, 0.005216, -0.075214], [0.001058, 0.005614, -0.075224], [-0.005201, -0.015122, 0.175886], [0.005721, 0.020515, -0.230729], [0.007131, 0.019987, -0.230677], [-0.004523, -0.015311, 0.175903], [7.9e-05, -0.004774, 0.053868], [-0.002497, -0.003627, 0.053974], [0.000546, -0.000369, -0.006881], [-0.000817, 0.000155, -0.006885], [-0.016175, -0.054277, 0.631173], [-0.018116, -0.053362, 0.631307], [0.001632, -0.004875, 0.069582], [-0.003426, -0.002976, 0.068761]]
    8. [[-0.114599, 0.129291, 0.006929], [0.171632, 0.019262, 0.006593], [0.216523, 0.059172, 0.011205], [0.158319, -0.006165, 0.001555], [-0.121747, 0.101202, 0.004558], [-0.121231, 0.188712, 0.013778], [-0.12739, -0.136538, -0.014557], [0.003157, -0.186709, -0.015073], [-0.27354, 0.005227, -0.007591], [0.206452, -0.179487, -0.00709], [0.180347, 0.073139, 0.01476], [-0.084948, 0.174908, 0.016345], [-0.385318, -0.310983, -0.038079], [0.077998, -0.488463, -0.039704]]
    9. [[-0.007083, -0.020618, 0.246289], [0.006945, 0.021206, -0.246162], [-0.003268, -0.011889, 0.142343], [-0.005522, -0.018738, 0.219185], [0.005479, 0.018896, -0.219272], [0.003449, 0.012545, -0.142309], [-0.002121, -0.00619, 0.065005], [0.002001, 0.005273, -0.065133], [-0.016662, -0.050201, 0.589789], [0.016195, 0.049932, -0.589827], [-0.001833, -0.006391, 0.078806], [0.001794, 0.007139, -0.078777], [-0.001125, -0.007764, 0.09437], [0.003542, 0.00513, -0.093194]]
    10. [[-0.308308, 0.10442, 0.000726], [-0.298967, 0.128817, 0.002838], [0.024004, 0.313087, 0.027334], [0.148076, -0.040708, -2.6e-05], [0.137246, -0.069019, -0.001488], [-0.1919, -0.248687, -0.026443], [0.202224, -0.047917, 0.001004], [0.182443, -0.09968, -0.003392], [-0.081038, 0.288062, 0.022359], [-0.253337, -0.159497, -0.020319], [-0.022807, 0.325539, 0.02696], [-0.234922, -0.226638, -0.025791], [0.15312, -0.084815, -0.001658], [0.170423, -0.039046, 0.001306]]
    11. [[-0.004538, -0.016033, 0.184719], [0.005128, 0.015637, -0.184617], [-0.003434, -0.011197, 0.131053], [0.008731, 0.027813, -0.324562], [-0.008664, -0.027682, 0.324486], [0.003779, 0.011005, -0.130982], [0.000646, 0.003285, -0.035662], [-0.001238, -0.002959, 0.035757], [-0.003159, -0.011696, 0.133874], [0.003769, 0.011664, -0.134864], [-0.014821, -0.04812, 0.564405], [0.015508, 0.047796, -0.565244], [-0.00218, 0.00117, -0.033703], [-0.001661, -0.000537, 0.03288]]
    12. [[0.001976, 0.005919, -0.069656], [0.001882, 0.00601, -0.069741], [0.001313, 0.00419, -0.048762], [-0.00159, -0.004889, 0.057724], [-0.001508, -0.005064, 0.057857], [0.001349, 0.003845, -0.048871], [0.000214, 0.001157, -0.012284], [0.000317, 0.001234, -0.012258], [-0.016013, -0.051648, 0.606673], [-0.01611, -0.051717, 0.606407], [-0.009245, -0.028972, 0.341536], [-0.008911, -0.029342, 0.341248], [5.6e-05, 0.002387, -0.029663], [0.001037, 0.002053, -0.029536]]
    13. [[0.060734, -0.050529, -0.00269], [0.078897, -0.00313, 0.002189], [0.232207, 0.22626, 0.025489], [0.089032, 0.121801, 0.012879], [-0.01553, -0.149974, -0.013781], [0.020889, -0.323486, -0.026634], [-0.248253, -0.045549, -0.010342], [-0.15381, 0.199943, 0.012865], [0.249258, 0.088925, 0.012434], [0.12546, -0.232393, -0.01739], [0.435908, 0.166016, 0.025071], [0.212652, -0.414908, -0.030213], [-0.0839, 0.076701, 0.003199], [-0.113248, -0.001296, -0.002786]]
    14. [[-0.212957, 0.234557, 0.014582], [0.315393, 0.031776, 0.010859], [0.022886, -0.171161, -0.014435], [-0.062377, -0.07735, -0.007854], [-0.005485, -0.099219, -0.008504], [-0.131719, -0.111935, -0.012356], [0.16912, 0.017481, 0.005581], [-0.113941, 0.126242, 0.007293], [-0.390546, 0.094695, -0.004011], [0.3534, -0.191399, -0.005497], [-0.224558, -0.079846, -0.009138], [0.113439, -0.208927, -0.018515], [0.314586, 0.11378, 0.021182], [-0.157267, 0.294194, 0.022643]]
    15. [[0.00111, 0.004513, -0.048914], [-0.0007, -0.004153, 0.048951], [-0.002831, -0.009264, 0.106067], [0.001604, 0.005183, -0.061875], [-0.00164, -0.005484, 0.061844], [0.002586, 0.008775, -0.10609], [0.000513, 0.001061, -0.010926], [-0.000544, -0.000771, 0.010957], [-0.008973, -0.026956, 0.317506], [0.009107, 0.026873, -0.317491], [0.016169, 0.052122, -0.614187], [-0.016385, -0.052443, 0.613917], [0.000242, 0.001906, -0.024372], [-0.00121, -0.00098, 0.024337]]
    16. [[-0.001707, -0.005595, 0.066178], [-0.001679, -0.005534, 0.066105], [0.002666, 0.008643, -0.103492], [-0.000858, -0.002601, 0.031425], [-0.00076, -0.002637, 0.031459], [0.002658, 0.008563, -0.103576], [0.000198, 0.000786, -0.007941], [0.000291, 0.000745, -0.007945], [0.010513, 0.032346, -0.375356], [0.009987, 0.03255, -0.374895], [-0.015898, -0.049602, 0.582067], [-0.015943, -0.049556, 0.582473], [-0.000865, 0.000203, -0.010197], [0.000625, -0.000229, -0.010137]]
    17. [[-0.002624, -0.008487, 0.099739], [0.002746, 0.008485, -0.099799], [-0.001286, -0.003959, 0.046637], [-0.000196, -0.00061, 0.006986], [0.000195, 0.00055, -0.007004], [0.001175, 0.003986, -0.04657], [4.4e-05, 0.000119, -0.001414], [-5.7e-05, -0.000113, 0.001421], [0.016616, 0.052522, -0.614901], [-0.016269, -0.052695, 0.615306], [0.008559, 0.027696, -0.325014], [-0.008939, -0.027431, 0.324592], [0.000201, 0.000251, -0.00174], [-9.3e-05, -2.6e-05, 0.001773]]
    18. [[0.062971, -0.15404, -0.011514], [0.150086, 0.072542, 0.01023], [-0.029597, 0.103865, 0.008056], [-0.023791, -0.019739, -0.002241], [-0.004312, 0.030928, 0.002393], [-0.091833, -0.058048, -0.007287], [0.015336, 0.003699, 0.000777], [0.009053, -0.012874, -0.000879], [-0.065975, -0.276474, -0.025229], [0.136147, 0.251208, 0.025164], [-0.531258, 0.291464, 0.010524], [-0.590514, 0.138479, -0.00475], [-0.077519, -0.062592, -0.007007], [-0.014911, 0.095394, 0.007264]]
    19. [[0.018306, 0.044826, 0.004253], [0.015718, 0.045227, 0.00416], [-0.050936, -0.129195, -0.012136], [0.029659, 0.067231, 0.006087], [0.023063, 0.06987, 0.00591], [-0.048246, -0.129855, -0.012056], [-0.000172, 0.03428, 0.003397], [0.023008, 0.025154, 0.003113], [0.254898, 0.227186, 0.026498], [-0.037564, 0.337603, 0.028367], [0.00238, -0.154493, -0.014283], [-0.102277, -0.11397, -0.01361], [-0.485606, -0.308285, -0.041164], [0.153874, -0.55132, -0.044091]]
    20. [[0.024328, 0.027041, 0.002927], [2.3e-05, 0.036171, 0.00307], [0.036745, -0.04425, -0.002827], [-0.009548, 0.001934, 0.000104], [0.008543, -0.005311, 7.1e-05], [-0.057074, -0.008014, -0.002239], [-0.017792, -0.032637, -0.003496], [-0.008635, -0.035743, -0.003455], [0.255779, 0.208375, 0.024775], [-0.050129, 0.324786, 0.026429], [0.481351, -0.205198, -0.004339], [-0.496661, 0.170612, 0.001124], [0.280209, 0.179634, 0.023826], [-0.08706, 0.316889, 0.025335]]
    21. [[0.033777, 0.04011, 0.004308], [-0.00178, -0.052512, -0.004513], [-0.012452, -0.00498, -0.000761], [-0.001135, -0.009184, -0.000805], [0.00531, 0.007579, 0.000777], [-0.005745, 0.012097, 0.0009], [-0.005905, 0.000476, -0.000101], [-0.004677, 0.003663, 0.000177], [0.482482, 0.396665, 0.047011], [0.092487, -0.618314, -0.050468], [-0.307184, 0.09954, 0.00032], [-0.293522, 0.131223, 0.003022], [-0.014004, -0.005605, -0.000882], [-0.006467, 0.012912, 0.000908]]
    22. [[1.8e-05, -0.02458, -0.002079], [0.016551, 0.018382, 0.002001], [0.048976, 0.028261, 0.003721], [-0.10097, -0.021967, -0.004182], [-0.060186, 0.083313, 0.00497], [0.01727, -0.053366, -0.004064], [0.053257, 0.049379, 0.005923], [0.006375, -0.072494, -0.006195], [0.132298, 0.074938, 0.009797], [0.047962, -0.143412, -0.010883], [0.254171, -0.039562, 0.003546], [0.211322, -0.138717, -0.006147], [-0.512951, -0.353407, -0.042425], [-0.145788, 0.609069, 0.046065]]
    23. [[-0.077789, 0.058481, 0.002857], [0.097091, -0.008536, 0.00186], [-0.12553, -0.049673, -0.007622], [-0.114118, 0.309821, 0.023486], [0.291907, 0.153919, 0.021105], [0.059946, -0.121071, -0.008733], [-0.181453, -0.0787, -0.011703], [0.082205, -0.179963, -0.013205], [-0.333342, -0.140373, -0.020922], [0.153618, -0.327658, -0.023793], [-0.198585, -0.018554, -0.006874], [0.135733, -0.147155, -0.008808], [0.283956, 0.265959, 0.030697], [-0.033109, 0.386916, 0.03238]]
    24. [[0.016536, 0.042805, 0.00409], [0.015287, 0.043082, 0.004087], [-0.05044, 0.038957, 0.001986], [-0.092277, -0.030873, -0.005275], [0.050325, -0.084594, -0.006098], [0.065118, -0.004618, 0.001388], [-0.005122, 0.033973, 0.002992], [0.025562, 0.022544, 0.002776], [-0.335086, -0.232181, -0.028804], [0.091418, -0.394064, -0.031204], [0.467533, -0.142305, 0.00038], [-0.447026, 0.209999, 0.005699], [-0.240701, -0.137029, -0.01928], [0.085239, -0.258167, -0.020463]]
    25. [[-0.117413, 0.014702, -0.00191], [-0.097321, 0.066426, 0.003075], [0.131029, -0.110061, -0.005845], [0.103147, -0.18561, -0.0128], [0.200066, 0.070873, 0.011116], [0.169423, -0.00564, 0.004055], [-0.104066, 0.009111, -0.001796], [-0.084005, 0.062078, 0.002872], [-0.206379, -0.035607, -0.00875], [-0.131635, 0.174955, 0.011499], [-0.42352, 0.07151, -0.005501], [-0.351606, 0.225341, 0.009855], [-0.374027, -0.176766, -0.024624], [-0.162136, 0.389783, 0.027955]]
    26. [[-0.12072, -0.142368, -0.015407], [0.005644, 0.186974, 0.016148], [0.114004, -0.036036, 6e-05], [-0.174015, -0.084407, -0.012311], [-0.072918, 0.178987, 0.013815], [0.109281, -0.049832, -0.001404], [0.00515, -0.037164, -0.003355], [0.028775, 0.024436, 0.003079], [0.223779, 0.121228, 0.016219], [0.08535, -0.242961, -0.018416], [0.085539, -0.022001, 6e-05], [0.076007, -0.040149, -0.00087], [0.488183, 0.310677, 0.039081], [0.155673, -0.560092, -0.04246]]
    27. [[-0.189731, -0.050754, -0.009415], [0.107088, -0.16402, -0.011122], [0.028772, 0.10881, 0.010062], [-0.175053, -0.003216, -0.005119], [0.127902, -0.119432, -0.006937], [0.051386, 0.100277, 0.009935], [-0.022359, 0.028454, 0.002031], [0.035727, 0.006285, 0.00165], [0.398634, 0.433557, 0.04777], [-0.004798, 0.587938, 0.050159], [0.026291, 0.139023, 0.012429], [0.074649, 0.120591, 0.01211], [-0.193369, -0.098901, -0.014748], [0.077867, -0.204396, -0.016057]]
    28. [[-0.00819, -0.131071, -0.011403], [0.081488, 0.103214, 0.010991], [-0.202277, 0.045634, -0.001568], [0.110804, -0.186346, -0.012838], [0.207144, 0.064394, 0.010981], [-0.1811, 0.10136, 0.003808], [-0.060481, -0.019894, -0.003282], [-0.031623, 0.05517, 0.003825], [0.305942, 0.089634, 0.015903], [0.167017, -0.272642, -0.018847], [0.487216, -0.211527, -0.004828], [0.503707, -0.169177, -0.00104], [-0.060157, -0.013679, -0.002688], [-0.035617, 0.05103, 0.003217]]
    29. [[0.207326, 0.254819, 0.027311], [-0.015888, -0.328879, -0.028482], [0.022233, 0.160108, 0.014264], [-0.168942, -0.301311, -0.030416], [0.075478, 0.33739, 0.030991], [-0.089029, -0.134302, -0.01384], [-0.029523, -0.04438, -0.004749], [0.007753, 0.052759, 0.004831], [-0.310515, -0.140686, -0.020262], [-0.135558, 0.313826, 0.02308], [0.116347, 0.149206, 0.01584], [-0.015384, -0.187681, -0.016368], [0.246513, 0.165473, 0.020982], [0.072621, -0.288066, -0.022519]]
    30. [[0.213531, 0.008762, 0.006472], [-0.152866, 0.147857, 0.008528], [0.344447, -0.133917, -0.0021], [-0.286976, 0.039728, -0.004496], [0.239754, -0.160802, -0.007467], [-0.345701, 0.130182, 0.001872], [-0.019057, 0.017333, 0.001159], [0.025895, 0.000363, 0.000872], [-0.040738, -0.215481, -0.019446], [-0.114939, -0.185722, -0.019041], [-0.380229, 0.127398, 0.000424], [0.367247, -0.160568, -0.00415], [-0.135323, -0.07604, -0.011318], [0.050206, -0.149513, -0.012187]]
    31. [[-0.033999, 0.041625, 0.002637], [0.052458, 0.008006, 0.002079], [-0.00999, -0.023836, -0.002294], [0.000899, -0.000228, 5e-06], [-0.000826, 0.000434, 1.5e-05], [-0.008609, -0.024615, -0.002318], [-6.2e-05, -9.3e-05, -1.1e-05], [-1.6e-05, -0.000111, -1.1e-05], [0.395534, -0.495599, -0.031657], [-0.618176, -0.101913, -0.025152], [0.105953, 0.292352, 0.02771], [0.118237, 0.29065, 0.027827], [-4.8e-05, 0.000726, 7.5e-05], [0.000526, 0.000505, 6.7e-05]]
    32. [[-0.022679, 0.032932, 0.002201], [-0.039123, -0.009343, -0.00184], [0.017375, 0.043074, 0.00413], [-0.00179, 0.000538, -4e-06], [-0.001655, 0.000771, 2.2e-05], [-0.015606, -0.042762, -0.004046], [0.000189, -5.9e-05, -0.0], [0.000183, -8.1e-05, -1e-06], [0.281131, -0.357513, -0.022953], [0.451161, 0.077771, 0.018649], [-0.183249, -0.507399, -0.048071], [0.199822, 0.489603, 0.046891], [0.0011, 0.000476, 6.8e-05], [0.000501, -0.001118, -8.1e-05]]
    33. [[-0.020189, 0.019613, 0.001132], [0.028489, 0.001141, 0.000857], [0.017816, 0.052388, 0.004934], [-0.003035, 1.7e-05, -8.1e-05], [0.00229, -0.002031, -0.000112], [0.022101, 0.051435, 0.004956], [-0.000204, 0.000188, 1.1e-05], [0.000274, 5e-06, 8e-06], [0.195956, -0.240577, -0.015263], [-0.310874, -0.048179, -0.012388], [-0.209764, -0.588584, -0.055684], [-0.241425, -0.584412, -0.056047], [-0.00155, -0.000397, -7.6e-05], [0.000875, -0.001324, -9e-05]]
    34. [[-0.03022, 0.038646, 0.002486], [-0.048726, -0.008518, -0.002026], [-0.012006, -0.039523, -0.003685], [0.002164, -0.000433, 2.3e-05], [0.001896, -0.001124, -4.6e-05], [0.017567, 0.03741, 0.003645], [-0.00027, 9.9e-05, 2e-06], [-0.000268, 0.000107, 1e-06], [0.330984, -0.417007, -0.026692], [0.529744, 0.088817, 0.021687], [0.151233, 0.429628, 0.040596], [-0.175698, -0.420639, -0.040395], [-0.001036, -0.000235, -5.5e-05], [-0.000618, 0.000879, 6.4e-05]]
    35. [[7.2e-05, 0.0001, 7e-06], [2.7e-05, -0.000116, -6e-06], [0.000185, 0.000176, 2.1e-05], [-0.000273, -0.001214, -0.000122], [0.000608, 0.001428, 0.000149], [8e-05, -0.000329, -2.5e-05], [-0.028971, 0.037928, 0.002873], [-0.038972, -0.007332, -0.001915], [-0.00014, -0.000246, -2.7e-05], [-2.1e-05, 0.000205, 1.9e-05], [0.000965, 9.5e-05, 3.2e-05], [0.000661, -0.000784, -4.2e-05], [0.446127, -0.622495, -0.047697], [0.622493, 0.137083, 0.032218]]
    36. [[-0.000145, 0.000172, 8e-06], [0.000222, 5.2e-05, 9e-06], [-0.000549, -9.1e-05, -1.9e-05], [0.001416, 0.001408, 0.00016], [-0.000206, 0.001765, 0.000147], [0.000337, -0.00038, -2.1e-05], [-0.024211, 0.031836, 0.002423], [0.047205, 0.008984, 0.002338], [9.3e-05, -0.00056, -4.9e-05], [-0.000449, -0.0004, -4.9e-05], [-0.000353, -0.000232, -1.9e-05], [-1.5e-05, -0.000274, -1.3e-05], [0.371574, -0.517255, -0.039847], [-0.748622, -0.164046, -0.038959]]
  • Frequencies ( 1/cm, array[36])
    1. -490.2
    2. 168.59
    3. 183.4
    4. 305.17
    5. 348.65
    6. 451.44
    7. 476.1
    8. 539.91
    9. 565.82
    10. 597.74
    11. 702.33
    12. 768.63
    13. 775.93
    14. 858.18
    15. 866.93
    16. 958.64
    17. 996.17
    18. 1053.16
    19. 1065.64
    20. 1151.55
    21. 1158.89
    22. 1203.51
    23. 1261.63
    24. 1314.56
    25. 1330.82
    26. 1393.42
    27. 1502.42
    28. 1544.16
    29. 1652.95
    30. 1673.35
    31. 3178.21
    32. 3188.91
    33. 3196.9
    34. 3203.57
    35. 3845.07
    36. 3845.52
  • Intensities
    • Ir ( km/mol, array[36])
      1. 0.0
      2. 187.15
      3. 0.17
      4. 19.04
      5. 7.64
      6. 5.4
      7. 3.42
      8. 1.65
      9. 0.0
      10. 2.05
      11. 0.0
      12. 52.83
      13. 33.86
      14. 7.45
      15. 0.0
      16. 3.52
      17. 0.0
      18. 17.52
      19. 20.4
      20. 56.8
      21. 0.09
      22. 200.33
      23. 106.8
      24. 11.5
      25. 58.38
      26. 57.5
      27. 2.92
      28. 173.38
      29. 67.14
      30. 8.96
      31. 0.37
      32. 7.96
      33. 9.03
      34. 5.12
      35. 61.51
      36. 1.57

  • Package : ORCA
  • Methods
    1. DFT
    2. DFT
    3. DFT
    4. DFT
    5. DFT
    6. DFT
    7. DFT
    8. DFT
  • Success : True
  • Num cpu : 32
  • Legacy package version : 5.0.3
  • Package version : 5.0.3
  • Basis set : def2-SVP
  • Warnings
    1. Geometry OptimizationSwitching off AutoStartFor restart on a previous wavefunction, please use MOREAD
  • Info
    1. the flag for use of the SHARK integral package has been found!
  • Input file name : orca.in
  • Input file contents : ! B3LYP DEF2-SVP OPT FREQ RIJCOSX TightSCF %pal nprocs 32 # Number of cores to use end * xyzfile 0 1 int.xyz
  • Coord type : xyzfile
  • Keywords
    1. B3LYP
    2. DEF2-SVP
    3. OPT
    4. FREQ
    5. RIJCOSX
    6. TightSCF
  • Coords
    1. Memory used : 3049600000
    2. Wall time
      1. 0:30:01.680000
    3. Cpu time
      1. 16:00:53.760000