GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_rc2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303663 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636516 |
| Si1 | O46 | 1.635461 |
| Si1 | O73 | 1.604308 |
| Si1 | O40 | 1.602848 |
| Si2 | O42 | 1.634888 |
| Si2 | O39 | 1.627447 |
| Si2 | O58 | 1.623422 |
| Si2 | O49 | 1.608270 |
| Si3 | O36 | 1.624488 |
| Si3 | O35 | 1.623726 |
| Si3 | O54 | 1.620672 |
| Si3 | O37 | 1.612612 |
| Si4 | O31 | 1.638357 |
| Si4 | O43 | 1.625604 |
| Si4 | O75 | 1.617707 |
| Si4 | O41 | 1.592634 |
| Si5 | O72 | 1.627791 |
| Si5 | O45 | 1.619521 |
| Si5 | O29 | 1.618321 |
| Si5 | O51 | 1.618115 |
| Si6 | O71 | 1.628376 |
| Si6 | O34 | 1.628055 |
| Si6 | O35 | 1.619169 |
| Si6 | O95 | 1.614897 |
| Si7 | O32 | 1.630199 |
| Si7 | O64 | 1.626803 |
| Si7 | O96 | 1.615873 |
| Si7 | O44 | 1.615700 |
| Si8 | O41 | 1.636586 |
| Si8 | O33 | 1.626969 |
| Si8 | O39 | 1.625434 |
| Si8 | O67 | 1.595170 |
| Si9 | O69 | 1.641788 |
| Si9 | O53 | 1.622749 |
| Si9 | O44 | 1.617521 |
| Si9 | O48 | 1.606322 |
| Si10 | O47 | 1.652165 |
| Si10 | O43 | 1.622106 |
| Si10 | O34 | 1.614573 |
| Si10 | O50 | 1.606705 |
| Si11 | O51 | 1.623039 |
| Si11 | O68 | 1.622215 |
| Si11 | O38 | 1.618572 |
| Si11 | O28 | 1.616197 |
| Si12 | O52 | 1.638417 |
| Si12 | O96 | 1.632661 |
| Si12 | O29 | 1.623785 |
| Si12 | O27 | 1.602114 |
| Si13 | O63 | 1.625125 |
| Si13 | O57 | 1.615484 |
| Si13 | O55 | 1.612222 |
| Si13 | O68 | 1.611846 |
| Si14 | O61 | 1.624943 |
| Si14 | O66 | 1.614411 |
| Si14 | O54 | 1.610966 |
| Si14 | O74 | 1.600322 |
| Si15 | O30 | 1.639279 |
| Si15 | O59 | 1.621857 |
| Si15 | O57 | 1.617018 |
| Si15 | O60 | 1.606949 |
| Si16 | O70 | 1.627410 |
| Si16 | O63 | 1.615326 |
| Si16 | O64 | 1.613365 |
| Si16 | O72 | 1.609571 |
| Si17 | O94 | 1.618243 |
| Si17 | O75 | 1.615288 |
| Si17 | O71 | 1.612399 |
| Si17 | O61 | 1.608668 |
| Si18 | O62 | 1.660648 |
| Si18 | O58 | 1.617474 |
| Si18 | O70 | 1.607434 |
| Si18 | O69 | 1.604165 |
| Si19 | O78 | 1.631499 |
| Si19 | O55 | 1.628305 |
| Si19 | O89 | 1.618431 |
| Si19 | O92 | 1.610123 |
| Si20 | O83 | 1.635111 |
| Si20 | O76 | 1.627314 |
| Si20 | O59 | 1.618389 |
| Si20 | O81 | 1.610862 |
| Si21 | O85 | 1.639923 |
| Si21 | O86 | 1.638124 |
| Si21 | O84 | 1.605503 |
| Si21 | O65 | 1.598956 |
| Si22 | O80 | 1.653509 |
| Si22 | O88 | 1.619173 |
| Si22 | O36 | 1.615480 |
| Si22 | O87 | 1.606368 |
| Si23 | O82 | 1.639959 |
| Si23 | O89 | 1.628625 |
| Si23 | O28 | 1.624823 |
| Si23 | O77 | 1.601947 |
| Si24 | O60 | 1.637168 |
| Si24 | O90 | 1.625021 |
| Si24 | O92 | 1.623717 |
| Si24 | O85 | 1.604382 |
| Si25 | O93 | 1.646275 |
| Si25 | O79 | 1.629641 |
| Si25 | O76 | 1.626735 |
| Si25 | O56 | 1.588187 |
| Si26 | O91 | 1.640891 |
| Si26 | O88 | 1.629776 |
| Si26 | O66 | 1.619397 |
| Si26 | O93 | 1.588390 |
| O27 | H107 | 0.980361 |
| O30 | Zn100 | 2.085705 |
| O30 | Al97 | 1.785298 |
| O31 | H108 | 0.962825 |
| O32 | H109 | 0.974597 |
| O33 | H110 | 0.968166 |
| O37 | H111 | 0.982007 |
| O38 | H112 | 0.977069 |
| O40 | H113 | 0.963089 |
| O42 | H114 | 0.967158 |
| O45 | H115 | 0.978434 |
| O46 | H116 | 0.960780 |
| O47 | H117 | 0.958537 |
| O49 | H118 | 0.972845 |
| O50 | H119 | 0.974980 |
| O52 | H120 | 0.960540 |
| O53 | H121 | 0.978614 |
| O56 | Al97 | 1.707207 |
| O62 | Co99 | 1.874925 |
| O62 | Al98 | 1.800607 |
| O65 | Al97 | 1.680926 |
| O67 | Al98 | 1.690917 |
| O73 | Al98 | 1.677968 |
| O74 | Al97 | 1.758591 |
| O77 | H122 | 0.979717 |
| O78 | H123 | 0.974107 |
| O79 | H124 | 0.969762 |
| O80 | H125 | 0.956908 |
| O81 | H126 | 0.970867 |
| O82 | H127 | 0.959774 |
| O83 | H128 | 0.964599 |
| O84 | H129 | 0.963728 |
| O86 | H130 | 0.961827 |
| O87 | H131 | 0.973767 |
| O90 | H132 | 0.978750 |
| O91 | H133 | 0.963563 |
| O94 | Co99 | 2.166575 |
| O94 | Al98 | 1.756198 |
| O95 | H134 | 0.985834 |
| Al98 | Co99 | 2.660790 |
| Co99 | Zn100 | 2.280548 |
| Co99 | O101 | 1.504435 |
| Zn100 | O101 | 1.990818 |
| C102 | H104 | 1.083140 |
| C102 | H103 | 1.082545 |
| C102 | H105 | 1.082038 |
| C102 | H106 | 1.081044 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16560.24580110 | Eh |
| Nuclear Repulsion | 44997.78265567 | Eh |
| Electronic Energy | -61558.02845677 | Eh |
| One Electron Energy | -112535.50516648 | Eh |
| Two Electron Energy | 50977.47670971 | Eh |
| Potential Energy | -33051.77092139 | Eh |
| Kinetic Energy | 16491.52512028 | Eh |
| Virial Ratio | 2.00416703 | |
| Dispersion correction | -0.260713420 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.14094 | 11.76470 | -2.37624 |
| y | -8.71492 | 7.81798 | -0.89694 |
| z | 8.77149 | -7.17550 | 1.59599 |
| μ [Debye] | 7.62463 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16560.2458011 | Eh |
| Nuclear Repulsion | 44997.78265567 | Eh |
| <S^2> | 1.256 | (expected value: 0.75) |
| Dispersion correction | -0.260713420 | Eh |
Report data
This HTML file
