GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_2oh_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303687 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639342 |
| Si1 | O46 | 1.635039 |
| Si1 | O40 | 1.605210 |
| Si1 | O73 | 1.600438 |
| Si2 | O42 | 1.634118 |
| Si2 | O39 | 1.625706 |
| Si2 | O58 | 1.622077 |
| Si2 | O49 | 1.609127 |
| Si3 | O36 | 1.626587 |
| Si3 | O54 | 1.621950 |
| Si3 | O35 | 1.620642 |
| Si3 | O37 | 1.611648 |
| Si4 | O31 | 1.641306 |
| Si4 | O43 | 1.628007 |
| Si4 | O75 | 1.622202 |
| Si4 | O41 | 1.590494 |
| Si5 | O72 | 1.627449 |
| Si5 | O51 | 1.620092 |
| Si5 | O45 | 1.616878 |
| Si5 | O29 | 1.615542 |
| Si6 | O34 | 1.627199 |
| Si6 | O71 | 1.622536 |
| Si6 | O35 | 1.621049 |
| Si6 | O95 | 1.612002 |
| Si7 | O64 | 1.630704 |
| Si7 | O32 | 1.628776 |
| Si7 | O96 | 1.615866 |
| Si7 | O44 | 1.610057 |
| Si8 | O41 | 1.642277 |
| Si8 | O33 | 1.630826 |
| Si8 | O39 | 1.627849 |
| Si8 | O67 | 1.590448 |
| Si9 | O69 | 1.640707 |
| Si9 | O53 | 1.622092 |
| Si9 | O44 | 1.621734 |
| Si9 | O48 | 1.601869 |
| Si10 | O47 | 1.651870 |
| Si10 | O43 | 1.621294 |
| Si10 | O34 | 1.614260 |
| Si10 | O50 | 1.606121 |
| Si11 | O68 | 1.627346 |
| Si11 | O51 | 1.620417 |
| Si11 | O38 | 1.616901 |
| Si11 | O28 | 1.615402 |
| Si12 | O52 | 1.638586 |
| Si12 | O96 | 1.630152 |
| Si12 | O29 | 1.624862 |
| Si12 | O27 | 1.600769 |
| Si13 | O63 | 1.628954 |
| Si13 | O57 | 1.619470 |
| Si13 | O55 | 1.611300 |
| Si13 | O68 | 1.606904 |
| Si14 | O66 | 1.621472 |
| Si14 | O61 | 1.613157 |
| Si14 | O74 | 1.613106 |
| Si14 | O54 | 1.609143 |
| Si15 | O30 | 1.641200 |
| Si15 | O57 | 1.619381 |
| Si15 | O59 | 1.617364 |
| Si15 | O60 | 1.604635 |
| Si16 | O63 | 1.628514 |
| Si16 | O70 | 1.619334 |
| Si16 | O64 | 1.611316 |
| Si16 | O72 | 1.606735 |
| Si17 | O75 | 1.621429 |
| Si17 | O61 | 1.613632 |
| Si17 | O71 | 1.609546 |
| Si17 | O94 | 1.603388 |
| Si18 | O62 | 1.644427 |
| Si18 | O58 | 1.618128 |
| Si18 | O70 | 1.618066 |
| Si18 | O69 | 1.602391 |
| Si19 | O55 | 1.630961 |
| Si19 | O78 | 1.628867 |
| Si19 | O89 | 1.615536 |
| Si19 | O92 | 1.609451 |
| Si20 | O83 | 1.633545 |
| Si20 | O76 | 1.624916 |
| Si20 | O59 | 1.621846 |
| Si20 | O81 | 1.609122 |
| Si21 | O85 | 1.637660 |
| Si21 | O86 | 1.635695 |
| Si21 | O84 | 1.604663 |
| Si21 | O65 | 1.599605 |
| Si22 | O80 | 1.652303 |
| Si22 | O88 | 1.620699 |
| Si22 | O36 | 1.613998 |
| Si22 | O87 | 1.606835 |
| Si23 | O82 | 1.638797 |
| Si23 | O89 | 1.629337 |
| Si23 | O28 | 1.624699 |
| Si23 | O77 | 1.600643 |
| Si24 | O60 | 1.638917 |
| Si24 | O92 | 1.622169 |
| Si24 | O90 | 1.622112 |
| Si24 | O85 | 1.603269 |
| Si25 | O93 | 1.642734 |
| Si25 | O79 | 1.629571 |
| Si25 | O76 | 1.626478 |
| Si25 | O56 | 1.591184 |
| Si26 | O91 | 1.639656 |
| Si26 | O88 | 1.627365 |
| Si26 | O66 | 1.622104 |
| Si26 | O93 | 1.591327 |
| O27 | H105 | 0.978571 |
| O30 | Zn100 | 1.892796 |
| O30 | Al97 | 1.790114 |
| O31 | H106 | 0.962888 |
| O32 | H107 | 0.972221 |
| O33 | H108 | 0.971425 |
| O37 | H109 | 0.979392 |
| O38 | H110 | 0.975843 |
| O40 | H111 | 0.962619 |
| O42 | H112 | 0.964269 |
| O45 | H113 | 0.975958 |
| O46 | H114 | 0.959794 |
| O47 | H115 | 0.956388 |
| O49 | H116 | 0.970637 |
| O50 | H117 | 0.972145 |
| O52 | H118 | 0.959886 |
| O53 | H119 | 0.975332 |
| O56 | Al97 | 1.700749 |
| O62 | Co99 | 1.887261 |
| O62 | Al98 | 1.783381 |
| O65 | Al97 | 1.672817 |
| O67 | Al98 | 1.707576 |
| O73 | Al98 | 1.677867 |
| O74 | Zn100 | 2.106393 |
| O74 | Al97 | 1.777371 |
| O77 | H120 | 0.978425 |
| O78 | H121 | 0.972301 |
| O79 | H122 | 0.970173 |
| O80 | H123 | 0.956608 |
| O81 | H124 | 0.969258 |
| O82 | H125 | 0.960007 |
| O83 | H126 | 0.962455 |
| O84 | H127 | 0.962655 |
| O86 | H128 | 0.960284 |
| O87 | H129 | 0.974880 |
| O90 | H130 | 0.975482 |
| O91 | H131 | 0.962403 |
| O94 | Al98 | 1.753837 |
| O95 | H132 | 0.981282 |
| Al97 | Zn100 | 2.691733 |
| Co99 | Zn100 | 2.632538 |
| Co99 | O101 | 1.930124 |
| Co99 | O104 | 1.911897 |
| Zn100 | O104 | 1.862661 |
| Zn100 | O101 | 1.851352 |
| O101 | H103 | 0.959522 |
| H102 | O104 | 0.974157 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16596.20855406 | Eh |
| Nuclear Repulsion | 45203.82595580 | Eh |
| Electronic Energy | -61800.03450986 | Eh |
| One Electron Energy | -113000.83014951 | Eh |
| Two Electron Energy | 51200.79563965 | Eh |
| Potential Energy | -33123.84187491 | Eh |
| Kinetic Energy | 16527.63332085 | Eh |
| Virial Ratio | 2.00414913 | |
| Dispersion correction | -0.265262964 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.62196 | 0.30220 | -2.31976 |
| y | -0.85739 | -0.84834 | -1.70574 |
| z | 7.86330 | -5.71492 | 2.14839 |
| μ [Debye] | 9.13152 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16596.20855406 | Eh |
| Nuclear Repulsion | 45203.8259558 | Eh |
| <S^2> | 1.468 | (expected value: 0.75) |
| Dispersion correction | -0.265262964 | Eh |
Report data
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