GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa3_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303677 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633641 |
| Si1 | O48 | 1.633304 |
| Si1 | O40 | 1.607279 |
| Si1 | O73 | 1.605921 |
| Si2 | O42 | 1.636058 |
| Si2 | O39 | 1.625868 |
| Si2 | O58 | 1.622541 |
| Si2 | O49 | 1.607047 |
| Si3 | O36 | 1.626164 |
| Si3 | O35 | 1.624667 |
| Si3 | O54 | 1.615935 |
| Si3 | O37 | 1.614018 |
| Si4 | O31 | 1.637266 |
| Si4 | O43 | 1.627719 |
| Si4 | O75 | 1.612024 |
| Si4 | O41 | 1.594358 |
| Si5 | O72 | 1.627961 |
| Si5 | O51 | 1.617218 |
| Si5 | O29 | 1.616709 |
| Si5 | O45 | 1.615989 |
| Si6 | O34 | 1.628326 |
| Si6 | O71 | 1.624692 |
| Si6 | O35 | 1.617316 |
| Si6 | O95 | 1.615750 |
| Si7 | O32 | 1.630506 |
| Si7 | O64 | 1.628003 |
| Si7 | O96 | 1.613935 |
| Si7 | O44 | 1.613537 |
| Si8 | O41 | 1.632799 |
| Si8 | O33 | 1.627930 |
| Si8 | O39 | 1.624586 |
| Si8 | O67 | 1.597625 |
| Si9 | O69 | 1.635106 |
| Si9 | O53 | 1.621668 |
| Si9 | O44 | 1.619556 |
| Si9 | O48 | 1.609927 |
| Si10 | O47 | 1.651450 |
| Si10 | O43 | 1.622502 |
| Si10 | O34 | 1.613824 |
| Si10 | O50 | 1.607328 |
| Si11 | O68 | 1.623296 |
| Si11 | O51 | 1.623175 |
| Si11 | O38 | 1.616295 |
| Si11 | O28 | 1.615842 |
| Si12 | O52 | 1.637705 |
| Si12 | O96 | 1.632589 |
| Si12 | O29 | 1.622816 |
| Si12 | O27 | 1.600685 |
| Si13 | O63 | 1.627829 |
| Si13 | O57 | 1.614010 |
| Si13 | O55 | 1.613758 |
| Si13 | O68 | 1.609751 |
| Si14 | O54 | 1.617913 |
| Si14 | O66 | 1.614536 |
| Si14 | O61 | 1.606883 |
| Si14 | O74 | 1.604928 |
| Si15 | O30 | 1.640632 |
| Si15 | O57 | 1.618122 |
| Si15 | O59 | 1.617127 |
| Si15 | O60 | 1.610097 |
| Si16 | O70 | 1.622696 |
| Si16 | O63 | 1.620208 |
| Si16 | O64 | 1.613865 |
| Si16 | O72 | 1.603724 |
| Si17 | O94 | 1.630915 |
| Si17 | O71 | 1.615129 |
| Si17 | O75 | 1.611460 |
| Si17 | O61 | 1.591800 |
| Si18 | O62 | 1.646124 |
| Si18 | O58 | 1.613969 |
| Si18 | O70 | 1.610741 |
| Si18 | O69 | 1.610196 |
| Si19 | O78 | 1.631762 |
| Si19 | O55 | 1.630234 |
| Si19 | O89 | 1.616851 |
| Si19 | O92 | 1.609645 |
| Si20 | O83 | 1.636512 |
| Si20 | O76 | 1.625195 |
| Si20 | O59 | 1.622514 |
| Si20 | O81 | 1.609302 |
| Si21 | O85 | 1.638329 |
| Si21 | O86 | 1.634683 |
| Si21 | O84 | 1.608261 |
| Si21 | O65 | 1.599439 |
| Si22 | O80 | 1.653117 |
| Si22 | O88 | 1.619770 |
| Si22 | O36 | 1.614839 |
| Si22 | O87 | 1.607279 |
| Si23 | O82 | 1.639583 |
| Si23 | O89 | 1.629316 |
| Si23 | O28 | 1.624480 |
| Si23 | O77 | 1.601083 |
| Si24 | O60 | 1.635423 |
| Si24 | O92 | 1.624687 |
| Si24 | O90 | 1.623443 |
| Si24 | O85 | 1.605535 |
| Si25 | O93 | 1.639340 |
| Si25 | O79 | 1.630413 |
| Si25 | O76 | 1.627871 |
| Si25 | O56 | 1.591818 |
| Si26 | O91 | 1.640309 |
| Si26 | O88 | 1.631773 |
| Si26 | O66 | 1.613281 |
| Si26 | O93 | 1.591456 |
| O27 | H109 | 0.977830 |
| O30 | Zn100 | 1.953208 |
| O30 | Al97 | 1.793394 |
| O31 | H110 | 0.963464 |
| O32 | H111 | 0.973525 |
| O33 | H112 | 0.964779 |
| O37 | H113 | 0.979826 |
| O38 | H114 | 0.975213 |
| O40 | H115 | 0.964276 |
| O42 | H116 | 0.965366 |
| O45 | H117 | 0.974519 |
| O46 | H118 | 0.962816 |
| O47 | H119 | 0.957506 |
| O49 | H120 | 0.970833 |
| O50 | H121 | 0.972847 |
| O52 | H122 | 0.959599 |
| O53 | H123 | 0.977317 |
| O56 | Al97 | 1.697462 |
| O62 | Co99 | 1.955544 |
| O62 | Al98 | 1.790586 |
| O65 | Al97 | 1.680993 |
| O67 | Al98 | 1.686108 |
| O73 | Al98 | 1.683838 |
| O74 | Zn100 | 2.138781 |
| O74 | Al97 | 1.756548 |
| O77 | H124 | 0.979119 |
| O78 | H125 | 0.972882 |
| O79 | H126 | 0.966905 |
| O80 | H127 | 0.955838 |
| O81 | H128 | 0.971268 |
| O82 | H129 | 0.959387 |
| O83 | H130 | 0.965077 |
| O84 | H131 | 0.963372 |
| O86 | H132 | 0.959997 |
| O87 | H133 | 0.972510 |
| O90 | H134 | 0.977644 |
| O91 | H135 | 0.963646 |
| O94 | Co99 | 1.991393 |
| O94 | Al98 | 1.761691 |
| O95 | H136 | 0.981716 |
| Al97 | Zn100 | 2.678596 |
| Al98 | Co99 | 2.587477 |
| Co99 | Zn100 | 2.559623 |
| Co99 | O101 | 1.809911 |
| Co99 | O107 | 1.771963 |
| Co99 | O108 | 1.668148 |
| Zn100 | O101 | 2.039037 |
| Zn100 | O108 | 1.803969 |
| O101 | C102 | 1.422694 |
| C102 | H106 | 1.096124 |
| C102 | H103 | 1.093810 |
| C102 | H105 | 1.093211 |
| H104 | O107 | 0.969291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16710.46034000 | Eh |
| Nuclear Repulsion | 46755.01200447 | Eh |
| Electronic Energy | -63465.47234447 | Eh |
| One Electron Energy | -116251.84251730 | Eh |
| Two Electron Energy | 52786.37017282 | Eh |
| Potential Energy | -33351.23471946 | Eh |
| Kinetic Energy | 16640.77437946 | Eh |
| Virial Ratio | 2.00418766 | |
| Dispersion correction | -0.272731882 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.62702 | 2.12329 | -3.50373 |
| y | -1.65222 | -0.04779 | -1.70001 |
| z | 6.13236 | -3.74945 | 2.38292 |
| μ [Debye] | 11.60477 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16710.46034 | Eh |
| Nuclear Repulsion | 46755.01200447 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| Dispersion correction | -0.272731882 | Eh |
Report data
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