GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_rc1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303664 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635762 |
| Si1 | O46 | 1.634693 |
| Si1 | O40 | 1.603270 |
| Si1 | O73 | 1.602774 |
| Si2 | O42 | 1.633297 |
| Si2 | O39 | 1.624589 |
| Si2 | O58 | 1.623422 |
| Si2 | O49 | 1.606651 |
| Si3 | O36 | 1.625038 |
| Si3 | O35 | 1.623405 |
| Si3 | O54 | 1.622655 |
| Si3 | O37 | 1.613012 |
| Si4 | O31 | 1.638142 |
| Si4 | O43 | 1.626794 |
| Si4 | O75 | 1.620295 |
| Si4 | O41 | 1.592745 |
| Si5 | O72 | 1.628835 |
| Si5 | O45 | 1.619372 |
| Si5 | O29 | 1.618603 |
| Si5 | O51 | 1.618590 |
| Si6 | O34 | 1.626346 |
| Si6 | O71 | 1.625452 |
| Si6 | O35 | 1.619438 |
| Si6 | O95 | 1.613314 |
| Si7 | O32 | 1.630205 |
| Si7 | O64 | 1.626331 |
| Si7 | O44 | 1.614812 |
| Si7 | O96 | 1.614366 |
| Si8 | O41 | 1.637348 |
| Si8 | O33 | 1.628763 |
| Si8 | O39 | 1.625713 |
| Si8 | O67 | 1.593902 |
| Si9 | O69 | 1.642123 |
| Si9 | O53 | 1.621554 |
| Si9 | O44 | 1.616860 |
| Si9 | O48 | 1.605635 |
| Si10 | O47 | 1.651589 |
| Si10 | O43 | 1.622046 |
| Si10 | O34 | 1.614707 |
| Si10 | O50 | 1.606583 |
| Si11 | O68 | 1.624147 |
| Si11 | O51 | 1.622836 |
| Si11 | O38 | 1.618645 |
| Si11 | O28 | 1.617002 |
| Si12 | O52 | 1.638510 |
| Si12 | O96 | 1.632481 |
| Si12 | O29 | 1.624041 |
| Si12 | O27 | 1.601775 |
| Si13 | O63 | 1.620801 |
| Si13 | O57 | 1.617525 |
| Si13 | O55 | 1.613814 |
| Si13 | O68 | 1.611872 |
| Si14 | O61 | 1.619726 |
| Si14 | O66 | 1.615232 |
| Si14 | O54 | 1.611970 |
| Si14 | O74 | 1.610280 |
| Si15 | O30 | 1.647091 |
| Si15 | O59 | 1.616713 |
| Si15 | O57 | 1.610796 |
| Si15 | O60 | 1.607214 |
| Si16 | O70 | 1.625330 |
| Si16 | O64 | 1.614955 |
| Si16 | O63 | 1.613132 |
| Si16 | O72 | 1.609722 |
| Si17 | O75 | 1.615129 |
| Si17 | O94 | 1.614335 |
| Si17 | O61 | 1.610910 |
| Si17 | O71 | 1.609298 |
| Si18 | O62 | 1.656908 |
| Si18 | O58 | 1.612540 |
| Si18 | O70 | 1.605652 |
| Si18 | O69 | 1.603652 |
| Si19 | O78 | 1.630846 |
| Si19 | O55 | 1.627829 |
| Si19 | O89 | 1.616971 |
| Si19 | O92 | 1.611260 |
| Si20 | O83 | 1.634146 |
| Si20 | O76 | 1.626403 |
| Si20 | O59 | 1.620831 |
| Si20 | O81 | 1.608491 |
| Si21 | O85 | 1.636384 |
| Si21 | O86 | 1.635403 |
| Si21 | O84 | 1.604200 |
| Si21 | O65 | 1.600987 |
| Si22 | O80 | 1.652937 |
| Si22 | O88 | 1.619865 |
| Si22 | O36 | 1.615832 |
| Si22 | O87 | 1.606491 |
| Si23 | O82 | 1.639822 |
| Si23 | O89 | 1.629754 |
| Si23 | O28 | 1.625058 |
| Si23 | O77 | 1.601788 |
| Si24 | O60 | 1.638868 |
| Si24 | O90 | 1.622816 |
| Si24 | O92 | 1.621330 |
| Si24 | O85 | 1.604491 |
| Si25 | O93 | 1.641992 |
| Si25 | O79 | 1.630273 |
| Si25 | O76 | 1.625193 |
| Si25 | O56 | 1.591522 |
| Si26 | O91 | 1.639195 |
| Si26 | O88 | 1.629025 |
| Si26 | O66 | 1.623040 |
| Si26 | O93 | 1.589813 |
| O27 | H108 | 0.980283 |
| O30 | Zn100 | 1.900119 |
| O30 | Al97 | 1.798232 |
| O31 | H109 | 0.963316 |
| O32 | H110 | 0.973517 |
| O33 | H111 | 0.968970 |
| O37 | H112 | 0.983781 |
| O38 | H113 | 0.978409 |
| O40 | H114 | 0.962451 |
| O42 | H115 | 0.962893 |
| O45 | H116 | 0.979316 |
| O46 | H117 | 0.960492 |
| O47 | H118 | 0.958013 |
| O49 | H119 | 0.969125 |
| O50 | H120 | 0.974691 |
| O52 | H121 | 0.960726 |
| O53 | H122 | 0.976186 |
| O56 | Al97 | 1.695695 |
| O62 | Co99 | 1.923917 |
| O62 | Al98 | 1.791237 |
| O65 | Al97 | 1.671825 |
| O67 | Al98 | 1.694931 |
| O73 | Al98 | 1.673045 |
| O74 | Zn100 | 2.084134 |
| O74 | Al97 | 1.768777 |
| O77 | H123 | 0.980229 |
| O78 | H124 | 0.973080 |
| O79 | H125 | 0.969928 |
| O80 | H126 | 0.957678 |
| O81 | H127 | 0.969781 |
| O82 | H128 | 0.960072 |
| O83 | H129 | 0.962942 |
| O84 | H130 | 0.961569 |
| O86 | H131 | 0.959405 |
| O87 | H132 | 0.974767 |
| O90 | H133 | 0.976145 |
| O91 | H134 | 0.962869 |
| O94 | Al98 | 1.746273 |
| O95 | H135 | 0.983026 |
| Al97 | Zn100 | 2.654271 |
| Co99 | Zn100 | 2.526108 |
| Co99 | O102 | 1.608506 |
| Co99 | O101 | 1.601870 |
| Zn100 | O102 | 1.877209 |
| Zn100 | O101 | 1.848924 |
| C103 | H106 | 1.082585 |
| C103 | H104 | 1.082346 |
| C103 | H105 | 1.082216 |
| C103 | H107 | 1.080842 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.35230798 | Eh |
| Nuclear Repulsion | 45802.95966402 | Eh |
| Electronic Energy | -62438.31197200 | Eh |
| One Electron Energy | -114244.33571244 | Eh |
| Two Electron Energy | 51806.02374043 | Eh |
| Potential Energy | -33201.85529047 | Eh |
| Kinetic Energy | 16566.50298249 | Eh |
| Virial Ratio | 2.00415594 | |
| Dispersion correction | -0.263954440 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.29190 | 14.94638 | -2.34552 |
| y | -8.88919 | 7.46990 | -1.41929 |
| z | 8.74009 | -7.00591 | 1.73418 |
| μ [Debye] | 8.24547 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.35230798 | Eh |
| Nuclear Repulsion | 45802.95966402 | Eh |
| <S^2> | 3.764 | (expected value: 3.75) |
| Dispersion correction | -0.263954440 | Eh |
Report data
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