GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303648 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643487 |
| Si1 | O46 | 1.637335 |
| Si1 | O40 | 1.609162 |
| Si1 | O73 | 1.590800 |
| Si2 | O42 | 1.635628 |
| Si2 | O58 | 1.620883 |
| Si2 | O39 | 1.618104 |
| Si2 | O49 | 1.609841 |
| Si3 | O36 | 1.631832 |
| Si3 | O54 | 1.628640 |
| Si3 | O37 | 1.620324 |
| Si3 | O35 | 1.614339 |
| Si4 | O31 | 1.646444 |
| Si4 | O43 | 1.636111 |
| Si4 | O75 | 1.621107 |
| Si4 | O41 | 1.591243 |
| Si5 | O51 | 1.628973 |
| Si5 | O72 | 1.623797 |
| Si5 | O45 | 1.620053 |
| Si5 | O29 | 1.616029 |
| Si6 | O35 | 1.631881 |
| Si6 | O34 | 1.626446 |
| Si6 | O95 | 1.617693 |
| Si6 | O71 | 1.609721 |
| Si7 | O32 | 1.632513 |
| Si7 | O64 | 1.631862 |
| Si7 | O96 | 1.618780 |
| Si7 | O44 | 1.602801 |
| Si8 | O41 | 1.648251 |
| Si8 | O33 | 1.637844 |
| Si8 | O39 | 1.632717 |
| Si8 | O67 | 1.583854 |
| Si9 | O69 | 1.632281 |
| Si9 | O44 | 1.629165 |
| Si9 | O53 | 1.625197 |
| Si9 | O48 | 1.600400 |
| Si10 | O47 | 1.656896 |
| Si10 | O34 | 1.616643 |
| Si10 | O43 | 1.615860 |
| Si10 | O50 | 1.610647 |
| Si11 | O68 | 1.651566 |
| Si11 | O38 | 1.624252 |
| Si11 | O28 | 1.622450 |
| Si11 | O51 | 1.613988 |
| Si12 | O52 | 1.641663 |
| Si12 | O29 | 1.629483 |
| Si12 | O96 | 1.627843 |
| Si12 | O27 | 1.602706 |
| Si13 | O57 | 1.636497 |
| Si13 | O55 | 1.621661 |
| Si13 | O63 | 1.615713 |
| Si13 | O68 | 1.611560 |
| Si14 | O66 | 1.623769 |
| Si14 | O74 | 1.621318 |
| Si14 | O54 | 1.616658 |
| Si14 | O61 | 1.612856 |
| Si15 | O30 | 1.631808 |
| Si15 | O57 | 1.629978 |
| Si15 | O59 | 1.611840 |
| Si15 | O60 | 1.607812 |
| Si16 | O63 | 1.635592 |
| Si16 | O72 | 1.616527 |
| Si16 | O64 | 1.614323 |
| Si16 | O70 | 1.601470 |
| Si17 | O61 | 1.636878 |
| Si17 | O71 | 1.626364 |
| Si17 | O75 | 1.624838 |
| Si17 | O94 | 1.573414 |
| Si18 | O70 | 1.622990 |
| Si18 | O62 | 1.617820 |
| Si18 | O69 | 1.613762 |
| Si18 | O58 | 1.610536 |
| Si19 | O78 | 1.630086 |
| Si19 | O55 | 1.628754 |
| Si19 | O92 | 1.617078 |
| Si19 | O89 | 1.608918 |
| Si20 | O83 | 1.634942 |
| Si20 | O59 | 1.631422 |
| Si20 | O76 | 1.617327 |
| Si20 | O81 | 1.605295 |
| Si21 | O85 | 1.639838 |
| Si21 | O86 | 1.631526 |
| Si21 | O84 | 1.605230 |
| Si21 | O65 | 1.599843 |
| Si22 | O80 | 1.652370 |
| Si22 | O88 | 1.623816 |
| Si22 | O36 | 1.612938 |
| Si22 | O87 | 1.609975 |
| Si23 | O82 | 1.638753 |
| Si23 | O89 | 1.637926 |
| Si23 | O28 | 1.626997 |
| Si23 | O77 | 1.602064 |
| Si24 | O60 | 1.639771 |
| Si24 | O92 | 1.619044 |
| Si24 | O90 | 1.618050 |
| Si24 | O85 | 1.605301 |
| Si25 | O93 | 1.631476 |
| Si25 | O76 | 1.628955 |
| Si25 | O79 | 1.628568 |
| Si25 | O56 | 1.593966 |
| Si26 | O91 | 1.637035 |
| Si26 | O88 | 1.624526 |
| Si26 | O66 | 1.616883 |
| Si26 | O93 | 1.599463 |
| O27 | H108 | 0.986961 |
| O30 | Zr100 | 2.105537 |
| O30 | Al97 | 1.757714 |
| O31 | H109 | 0.965999 |
| O32 | H110 | 0.972332 |
| O33 | H111 | 0.976674 |
| O37 | H112 | 0.989719 |
| O38 | H113 | 0.992651 |
| O40 | H114 | 0.964012 |
| O42 | H115 | 0.960277 |
| O45 | H116 | 0.985655 |
| O46 | H117 | 0.960552 |
| O47 | H118 | 0.957419 |
| O49 | H119 | 0.965866 |
| O50 | H120 | 0.980741 |
| O52 | H121 | 0.960556 |
| O53 | H122 | 0.975384 |
| O56 | Al97 | 1.693345 |
| O62 | Co99 | 1.862282 |
| O62 | Al98 | 1.779267 |
| O65 | Al97 | 1.685400 |
| O67 | Al98 | 1.725553 |
| O73 | Al98 | 1.689520 |
| O74 | Zr100 | 2.427181 |
| O74 | Al97 | 1.728616 |
| O77 | H123 | 0.987100 |
| O78 | H124 | 0.973205 |
| O79 | H125 | 0.969979 |
| O80 | H126 | 0.960894 |
| O81 | H127 | 0.969934 |
| O82 | H128 | 0.966347 |
| O83 | H129 | 0.966670 |
| O84 | H130 | 0.963701 |
| O86 | H131 | 0.962893 |
| O87 | H132 | 0.980204 |
| O90 | H133 | 0.976209 |
| O91 | H134 | 0.963506 |
| O94 | Al98 | 1.720673 |
| O95 | H135 | 0.986902 |
| Al97 | Zr100 | 2.949589 |
| Al98 | Co99 | 2.630377 |
| Co99 | Zr100 | 2.598249 |
| Co99 | O101 | 1.664458 |
| Zr100 | O101 | 1.903598 |
| Zr100 | O102 | 1.821075 |
| C103 | H105 | 1.104935 |
| C103 | H107 | 1.097272 |
| C103 | H106 | 1.091147 |
| C103 | H104 | 1.087680 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14903.69873425 | Eh |
| Nuclear Repulsion | 44199.64765106 | Eh |
| Electronic Energy | -59103.34638531 | Eh |
| One Electron Energy | -108644.18976554 | Eh |
| Two Electron Energy | 49540.84338023 | Eh |
| Potential Energy | -29709.69118307 | Eh |
| Kinetic Energy | 14805.99244881 | Eh |
| Virial Ratio | 2.00659910 | |
| Dispersion correction | -0.279890514 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.86271 | 21.58895 | -2.27376 |
| y | 52.98423 | -56.68502 | -3.70078 |
| z | 27.78234 | -24.63110 | 3.15124 |
| μ [Debye] | 13.63978 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14903.69873425 | Eh |
| Nuclear Repulsion | 44199.64765106 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Dispersion correction | -0.279890514 | Eh |
Report data
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