GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303656 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO73Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639239 |
| Si1 | O46 | 1.634903 |
| Si1 | O40 | 1.604080 |
| Si1 | O73 | 1.598769 |
| Si2 | O42 | 1.634195 |
| Si2 | O58 | 1.624890 |
| Si2 | O39 | 1.622676 |
| Si2 | O49 | 1.610751 |
| Si3 | O36 | 1.628749 |
| Si3 | O54 | 1.623654 |
| Si3 | O35 | 1.620682 |
| Si3 | O37 | 1.615301 |
| Si4 | O31 | 1.643475 |
| Si4 | O43 | 1.628428 |
| Si4 | O75 | 1.614768 |
| Si4 | O41 | 1.593854 |
| Si5 | O72 | 1.629957 |
| Si5 | O51 | 1.619757 |
| Si5 | O45 | 1.618665 |
| Si5 | O29 | 1.615679 |
| Si6 | O34 | 1.628228 |
| Si6 | O35 | 1.623511 |
| Si6 | O71 | 1.616449 |
| Si6 | O95 | 1.614405 |
| Si7 | O64 | 1.633968 |
| Si7 | O32 | 1.627349 |
| Si7 | O96 | 1.615985 |
| Si7 | O44 | 1.609629 |
| Si8 | O41 | 1.636940 |
| Si8 | O39 | 1.631614 |
| Si8 | O33 | 1.629895 |
| Si8 | O67 | 1.591357 |
| Si9 | O69 | 1.639849 |
| Si9 | O53 | 1.622281 |
| Si9 | O44 | 1.622154 |
| Si9 | O48 | 1.602019 |
| Si10 | O47 | 1.653170 |
| Si10 | O43 | 1.620342 |
| Si10 | O34 | 1.613060 |
| Si10 | O50 | 1.607613 |
| Si11 | O68 | 1.628747 |
| Si11 | O51 | 1.621266 |
| Si11 | O38 | 1.618792 |
| Si11 | O28 | 1.615254 |
| Si12 | O52 | 1.638654 |
| Si12 | O96 | 1.630224 |
| Si12 | O29 | 1.626294 |
| Si12 | O27 | 1.601401 |
| Si13 | O63 | 1.637820 |
| Si13 | O57 | 1.621014 |
| Si13 | O68 | 1.610131 |
| Si13 | O55 | 1.606235 |
| Si14 | O66 | 1.620260 |
| Si14 | O74 | 1.616578 |
| Si14 | O54 | 1.612929 |
| Si14 | O61 | 1.612679 |
| Si15 | O30 | 1.638871 |
| Si15 | O57 | 1.623348 |
| Si15 | O59 | 1.620512 |
| Si15 | O60 | 1.604779 |
| Si16 | O63 | 1.635683 |
| Si16 | O70 | 1.620630 |
| Si16 | O72 | 1.608960 |
| Si16 | O64 | 1.608354 |
| Si17 | O75 | 1.623027 |
| Si17 | O61 | 1.618484 |
| Si17 | O71 | 1.614072 |
| Si17 | O94 | 1.593897 |
| Si18 | O62 | 1.637198 |
| Si18 | O70 | 1.624179 |
| Si18 | O58 | 1.615368 |
| Si18 | O69 | 1.605145 |
| Si19 | O55 | 1.634749 |
| Si19 | O78 | 1.627241 |
| Si19 | O89 | 1.617243 |
| Si19 | O92 | 1.608788 |
| Si20 | O83 | 1.634051 |
| Si20 | O76 | 1.624638 |
| Si20 | O59 | 1.622485 |
| Si20 | O81 | 1.611542 |
| Si21 | O85 | 1.637974 |
| Si21 | O86 | 1.635900 |
| Si21 | O84 | 1.602954 |
| Si21 | O65 | 1.600747 |
| Si22 | O80 | 1.653394 |
| Si22 | O88 | 1.620801 |
| Si22 | O36 | 1.612994 |
| Si22 | O87 | 1.607380 |
| Si23 | O82 | 1.639313 |
| Si23 | O89 | 1.629254 |
| Si23 | O28 | 1.626637 |
| Si23 | O77 | 1.601530 |
| Si24 | O60 | 1.639579 |
| Si24 | O92 | 1.623148 |
| Si24 | O90 | 1.623142 |
| Si24 | O85 | 1.602573 |
| Si25 | O93 | 1.637230 |
| Si25 | O79 | 1.628388 |
| Si25 | O76 | 1.628054 |
| Si25 | O56 | 1.590590 |
| Si26 | O91 | 1.641032 |
| Si26 | O88 | 1.626386 |
| Si26 | O66 | 1.616721 |
| Si26 | O93 | 1.592880 |
| O27 | H106 | 0.981783 |
| O30 | Zn100 | 1.919516 |
| O30 | Al97 | 1.800145 |
| O31 | H107 | 0.963766 |
| O32 | H108 | 0.972489 |
| O33 | H109 | 0.969880 |
| O37 | H110 | 0.985553 |
| O38 | H111 | 0.977992 |
| O40 | H112 | 0.963949 |
| O42 | H113 | 0.965131 |
| O45 | H114 | 0.977844 |
| O46 | H115 | 0.958861 |
| O47 | H116 | 0.956582 |
| O49 | H117 | 0.971002 |
| O50 | H118 | 0.973165 |
| O52 | H119 | 0.960867 |
| O53 | H120 | 0.977059 |
| O56 | Al97 | 1.690464 |
| O62 | Co99 | 1.877590 |
| O62 | Al98 | 1.808730 |
| O65 | Al97 | 1.676312 |
| O67 | Al98 | 1.699910 |
| O73 | Al98 | 1.683212 |
| O74 | Zn100 | 2.063963 |
| O74 | Al97 | 1.763963 |
| O77 | H121 | 0.981603 |
| O78 | H122 | 0.972522 |
| O79 | H123 | 0.967917 |
| O80 | H124 | 0.958328 |
| O81 | H125 | 0.971668 |
| O82 | H126 | 0.961080 |
| O83 | H127 | 0.965639 |
| O84 | H128 | 0.962839 |
| O86 | H129 | 0.958941 |
| O87 | H130 | 0.973971 |
| O90 | H131 | 0.977724 |
| O91 | H132 | 0.962377 |
| O94 | Al98 | 1.731946 |
| O95 | H133 | 0.983286 |
| Al97 | Zn100 | 2.617529 |
| Al98 | Co99 | 2.568194 |
| Co99 | O105 | 2.096151 |
| Co99 | O104 | 1.783016 |
| Zn100 | O101 | 2.168084 |
| Zn100 | O104 | 1.871214 |
| Zn100 | O105 | 1.850519 |
| O101 | H103 | 0.992378 |
| O101 | H102 | 0.965738 |
| O104 | O105 | 1.481891 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16671.18247566 | Eh |
| Nuclear Repulsion | 45982.52360482 | Eh |
| Electronic Energy | -62653.70608048 | Eh |
| One Electron Energy | -114659.13198694 | Eh |
| Two Electron Energy | 52005.42590646 | Eh |
| Potential Energy | -33273.61972128 | Eh |
| Kinetic Energy | 16602.43724562 | Eh |
| Virial Ratio | 2.00414067 | |
| Dispersion correction | -0.267393808 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.41488 | -8.80603 | -2.39115 |
| y | 3.42126 | -5.08148 | -1.66022 |
| z | 12.87370 | -9.69836 | 3.17534 |
| μ [Debye] | 10.94942 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16671.18247566 | Eh |
| Nuclear Repulsion | 45982.52360482 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Dispersion correction | -0.267393808 | Eh |
Report data
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