GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_o1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303669 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636213 |
| Si1 | O46 | 1.635271 |
| Si1 | O73 | 1.604459 |
| Si1 | O40 | 1.603402 |
| Si2 | O42 | 1.634472 |
| Si2 | O39 | 1.627309 |
| Si2 | O58 | 1.623249 |
| Si2 | O49 | 1.607951 |
| Si3 | O36 | 1.624376 |
| Si3 | O35 | 1.623999 |
| Si3 | O54 | 1.620604 |
| Si3 | O37 | 1.612627 |
| Si4 | O31 | 1.638195 |
| Si4 | O43 | 1.625651 |
| Si4 | O75 | 1.617984 |
| Si4 | O41 | 1.592469 |
| Si5 | O72 | 1.627913 |
| Si5 | O45 | 1.619431 |
| Si5 | O51 | 1.618195 |
| Si5 | O29 | 1.618162 |
| Si6 | O71 | 1.628633 |
| Si6 | O34 | 1.627944 |
| Si6 | O35 | 1.618933 |
| Si6 | O95 | 1.614957 |
| Si7 | O32 | 1.629795 |
| Si7 | O64 | 1.627034 |
| Si7 | O44 | 1.615631 |
| Si7 | O96 | 1.615516 |
| Si8 | O41 | 1.636467 |
| Si8 | O33 | 1.626769 |
| Si8 | O39 | 1.624979 |
| Si8 | O67 | 1.594674 |
| Si9 | O69 | 1.641657 |
| Si9 | O53 | 1.622594 |
| Si9 | O44 | 1.617694 |
| Si9 | O48 | 1.606540 |
| Si10 | O47 | 1.651936 |
| Si10 | O43 | 1.622006 |
| Si10 | O34 | 1.614336 |
| Si10 | O50 | 1.606569 |
| Si11 | O51 | 1.622981 |
| Si11 | O68 | 1.622254 |
| Si11 | O38 | 1.618398 |
| Si11 | O28 | 1.616122 |
| Si12 | O52 | 1.638542 |
| Si12 | O96 | 1.632222 |
| Si12 | O29 | 1.623636 |
| Si12 | O27 | 1.601812 |
| Si13 | O63 | 1.624714 |
| Si13 | O57 | 1.615844 |
| Si13 | O55 | 1.612279 |
| Si13 | O68 | 1.611886 |
| Si14 | O61 | 1.624826 |
| Si14 | O66 | 1.614744 |
| Si14 | O54 | 1.610909 |
| Si14 | O74 | 1.600243 |
| Si15 | O30 | 1.639685 |
| Si15 | O59 | 1.621497 |
| Si15 | O57 | 1.616742 |
| Si15 | O60 | 1.606686 |
| Si16 | O70 | 1.627411 |
| Si16 | O63 | 1.615177 |
| Si16 | O64 | 1.613641 |
| Si16 | O72 | 1.609670 |
| Si17 | O94 | 1.619255 |
| Si17 | O75 | 1.615214 |
| Si17 | O71 | 1.612087 |
| Si17 | O61 | 1.608751 |
| Si18 | O62 | 1.660379 |
| Si18 | O58 | 1.617572 |
| Si18 | O70 | 1.607699 |
| Si18 | O69 | 1.604505 |
| Si19 | O78 | 1.631207 |
| Si19 | O55 | 1.628650 |
| Si19 | O89 | 1.618002 |
| Si19 | O92 | 1.610110 |
| Si20 | O83 | 1.634944 |
| Si20 | O76 | 1.626910 |
| Si20 | O59 | 1.618665 |
| Si20 | O81 | 1.610658 |
| Si21 | O85 | 1.639736 |
| Si21 | O86 | 1.637913 |
| Si21 | O84 | 1.605746 |
| Si21 | O65 | 1.598801 |
| Si22 | O80 | 1.653236 |
| Si22 | O88 | 1.618844 |
| Si22 | O36 | 1.615352 |
| Si22 | O87 | 1.606345 |
| Si23 | O82 | 1.639956 |
| Si23 | O89 | 1.628331 |
| Si23 | O28 | 1.624614 |
| Si23 | O77 | 1.601770 |
| Si24 | O60 | 1.637457 |
| Si24 | O90 | 1.624891 |
| Si24 | O92 | 1.623702 |
| Si24 | O85 | 1.604512 |
| Si25 | O93 | 1.646332 |
| Si25 | O79 | 1.629751 |
| Si25 | O76 | 1.626652 |
| Si25 | O56 | 1.588179 |
| Si26 | O91 | 1.640841 |
| Si26 | O88 | 1.630025 |
| Si26 | O66 | 1.619475 |
| Si26 | O93 | 1.588312 |
| O27 | H102 | 0.980052 |
| O30 | Zn100 | 2.076600 |
| O30 | Al97 | 1.785267 |
| O31 | H103 | 0.962335 |
| O32 | H104 | 0.974685 |
| O33 | H105 | 0.967968 |
| O37 | H106 | 0.982168 |
| O38 | H107 | 0.976605 |
| O40 | H108 | 0.963485 |
| O42 | H109 | 0.966761 |
| O45 | H110 | 0.978134 |
| O46 | H111 | 0.960832 |
| O47 | H112 | 0.958552 |
| O49 | H113 | 0.972317 |
| O50 | H114 | 0.974583 |
| O52 | H115 | 0.960606 |
| O53 | H116 | 0.978490 |
| O56 | Al97 | 1.707685 |
| O62 | Co99 | 1.877514 |
| O62 | Al98 | 1.799480 |
| O65 | Al97 | 1.680834 |
| O67 | Al98 | 1.691065 |
| O73 | Al98 | 1.677628 |
| O74 | Al97 | 1.758510 |
| O77 | H117 | 0.979314 |
| O78 | H118 | 0.974188 |
| O79 | H119 | 0.969683 |
| O80 | H120 | 0.956867 |
| O81 | H121 | 0.970497 |
| O82 | H122 | 0.959744 |
| O83 | H123 | 0.964370 |
| O84 | H124 | 0.963876 |
| O86 | H125 | 0.961725 |
| O87 | H126 | 0.973598 |
| O90 | H127 | 0.978527 |
| O91 | H128 | 0.963546 |
| O94 | Co99 | 2.152828 |
| O94 | Al98 | 1.757909 |
| O95 | H129 | 0.985846 |
| Al98 | Co99 | 2.663914 |
| Co99 | Zn100 | 2.282185 |
| Co99 | O101 | 1.504571 |
| Zn100 | O101 | 1.981813 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16519.82658854 | Eh |
| Nuclear Repulsion | 44227.22425121 | Eh |
| Electronic Energy | -60747.05083975 | Eh |
| One Electron Energy | -110944.34493838 | Eh |
| Two Electron Energy | 50197.29409864 | Eh |
| Potential Energy | -32971.51889305 | Eh |
| Kinetic Energy | 16451.69230452 | Eh |
| Virial Ratio | 2.00414148 | |
| Dispersion correction | -0.256181323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.55703 | -4.97065 | -2.41362 |
| y | 0.07019 | -1.00401 | -0.93382 |
| z | 9.31163 | -7.69697 | 1.61466 |
| μ [Debye] | 7.75341 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16519.82658854 | Eh |
| Nuclear Repulsion | 44227.22425121 | Eh |
| <S^2> | 1.248 | (expected value: 0.75) |
| Dispersion correction | -0.256181323 | Eh |
Report data
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