GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_rc1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303665 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635957 |
| Si1 | O48 | 1.634756 |
| Si1 | O73 | 1.605640 |
| Si1 | O40 | 1.603068 |
| Si2 | O42 | 1.635205 |
| Si2 | O39 | 1.629671 |
| Si2 | O58 | 1.620411 |
| Si2 | O49 | 1.608855 |
| Si3 | O36 | 1.623586 |
| Si3 | O54 | 1.622790 |
| Si3 | O35 | 1.622539 |
| Si3 | O37 | 1.612040 |
| Si4 | O31 | 1.637865 |
| Si4 | O43 | 1.625413 |
| Si4 | O75 | 1.619980 |
| Si4 | O41 | 1.591034 |
| Si5 | O72 | 1.625511 |
| Si5 | O51 | 1.619418 |
| Si5 | O45 | 1.619302 |
| Si5 | O29 | 1.618131 |
| Si6 | O71 | 1.628283 |
| Si6 | O34 | 1.626569 |
| Si6 | O35 | 1.620323 |
| Si6 | O95 | 1.614351 |
| Si7 | O32 | 1.629837 |
| Si7 | O64 | 1.625762 |
| Si7 | O96 | 1.616897 |
| Si7 | O44 | 1.615755 |
| Si8 | O41 | 1.637797 |
| Si8 | O33 | 1.627378 |
| Si8 | O39 | 1.622997 |
| Si8 | O67 | 1.594808 |
| Si9 | O69 | 1.638832 |
| Si9 | O53 | 1.623418 |
| Si9 | O44 | 1.618001 |
| Si9 | O48 | 1.608417 |
| Si10 | O47 | 1.652164 |
| Si10 | O43 | 1.621515 |
| Si10 | O34 | 1.615059 |
| Si10 | O50 | 1.606453 |
| Si11 | O68 | 1.622511 |
| Si11 | O51 | 1.621571 |
| Si11 | O38 | 1.618516 |
| Si11 | O28 | 1.616844 |
| Si12 | O52 | 1.639006 |
| Si12 | O96 | 1.631533 |
| Si12 | O29 | 1.623715 |
| Si12 | O27 | 1.602390 |
| Si13 | O57 | 1.620165 |
| Si13 | O63 | 1.619346 |
| Si13 | O55 | 1.612050 |
| Si13 | O68 | 1.611536 |
| Si14 | O61 | 1.627961 |
| Si14 | O66 | 1.613391 |
| Si14 | O54 | 1.607541 |
| Si14 | O74 | 1.602913 |
| Si15 | O30 | 1.651075 |
| Si15 | O59 | 1.621240 |
| Si15 | O57 | 1.611151 |
| Si15 | O60 | 1.605559 |
| Si16 | O70 | 1.624846 |
| Si16 | O63 | 1.614753 |
| Si16 | O64 | 1.613104 |
| Si16 | O72 | 1.611161 |
| Si17 | O94 | 1.619833 |
| Si17 | O61 | 1.615344 |
| Si17 | O75 | 1.614521 |
| Si17 | O71 | 1.611111 |
| Si18 | O62 | 1.654842 |
| Si18 | O58 | 1.620423 |
| Si18 | O70 | 1.607568 |
| Si18 | O69 | 1.606686 |
| Si19 | O78 | 1.631015 |
| Si19 | O55 | 1.626979 |
| Si19 | O89 | 1.617989 |
| Si19 | O92 | 1.612693 |
| Si20 | O83 | 1.634928 |
| Si20 | O76 | 1.628167 |
| Si20 | O59 | 1.619969 |
| Si20 | O81 | 1.609988 |
| Si21 | O85 | 1.638527 |
| Si21 | O86 | 1.637848 |
| Si21 | O84 | 1.603889 |
| Si21 | O65 | 1.600701 |
| Si22 | O80 | 1.652505 |
| Si22 | O88 | 1.619593 |
| Si22 | O36 | 1.615607 |
| Si22 | O87 | 1.605911 |
| Si23 | O82 | 1.639410 |
| Si23 | O89 | 1.629364 |
| Si23 | O28 | 1.624233 |
| Si23 | O77 | 1.602187 |
| Si24 | O60 | 1.640047 |
| Si24 | O90 | 1.624605 |
| Si24 | O92 | 1.621438 |
| Si24 | O85 | 1.604738 |
| Si25 | O93 | 1.645594 |
| Si25 | O79 | 1.629122 |
| Si25 | O76 | 1.626289 |
| Si25 | O56 | 1.589271 |
| Si26 | O91 | 1.639819 |
| Si26 | O88 | 1.628514 |
| Si26 | O66 | 1.621504 |
| Si26 | O93 | 1.588020 |
| O27 | H108 | 0.979924 |
| O30 | Zn100 | 2.050105 |
| O30 | Al97 | 1.794770 |
| O31 | H109 | 0.962305 |
| O32 | H110 | 0.974847 |
| O33 | H111 | 0.967989 |
| O37 | H112 | 0.982308 |
| O38 | H113 | 0.976178 |
| O40 | H114 | 0.963380 |
| O42 | H115 | 0.967256 |
| O45 | H116 | 0.977476 |
| O46 | H117 | 0.961273 |
| O47 | H118 | 0.958613 |
| O49 | H119 | 0.973401 |
| O50 | H120 | 0.975261 |
| O52 | H121 | 0.960330 |
| O53 | H122 | 0.979329 |
| O56 | Al97 | 1.704231 |
| O62 | Co99 | 1.915252 |
| O62 | Al98 | 1.799325 |
| O65 | Al97 | 1.676289 |
| O67 | Al98 | 1.686519 |
| O73 | Al98 | 1.677780 |
| O74 | Zn100 | 2.232631 |
| O74 | Al97 | 1.758651 |
| O77 | H123 | 0.979240 |
| O78 | H124 | 0.974821 |
| O79 | H125 | 0.970286 |
| O80 | H126 | 0.957007 |
| O81 | H127 | 0.971485 |
| O82 | H128 | 0.959558 |
| O83 | H129 | 0.965900 |
| O84 | H130 | 0.962755 |
| O86 | H131 | 0.962103 |
| O87 | H132 | 0.973329 |
| O90 | H133 | 0.979364 |
| O91 | H134 | 0.963271 |
| O94 | Co99 | 2.056676 |
| O94 | Al98 | 1.768661 |
| O95 | H135 | 0.985790 |
| Al98 | Co99 | 2.598209 |
| Co99 | Zn100 | 2.384986 |
| Co99 | O102 | 1.734640 |
| Co99 | O101 | 1.655579 |
| Zn100 | O102 | 2.247280 |
| Zn100 | O101 | 2.124832 |
| O101 | O102 | 1.392970 |
| C103 | H106 | 1.082519 |
| C103 | H104 | 1.081968 |
| C103 | H105 | 1.081773 |
| C103 | H107 | 1.080880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.29115511 | Eh |
| Nuclear Repulsion | 45804.11259821 | Eh |
| Electronic Energy | -62439.40375332 | Eh |
| One Electron Energy | -114248.83668436 | Eh |
| Two Electron Energy | 51809.43293104 | Eh |
| Potential Energy | -33201.50561131 | Eh |
| Kinetic Energy | 16566.21445620 | Eh |
| Virial Ratio | 2.00416973 | |
| Dispersion correction | -0.262888673 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.13284 | 11.02909 | -2.10375 |
| y | -10.79521 | 9.60651 | -1.18870 |
| z | 10.16981 | -8.89156 | 1.27825 |
| μ [Debye] | 6.94831 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.29115511 | Eh |
| Nuclear Repulsion | 45804.11259821 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
| Dispersion correction | -0.262888673 | Eh |
Report data
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