GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_2oh_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303686 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637725 |
| Si1 | O46 | 1.634859 |
| Si1 | O40 | 1.605390 |
| Si1 | O73 | 1.599488 |
| Si2 | O42 | 1.632808 |
| Si2 | O39 | 1.623309 |
| Si2 | O58 | 1.623019 |
| Si2 | O49 | 1.608902 |
| Si3 | O36 | 1.626662 |
| Si3 | O35 | 1.622487 |
| Si3 | O54 | 1.622178 |
| Si3 | O37 | 1.613173 |
| Si4 | O31 | 1.640122 |
| Si4 | O43 | 1.627455 |
| Si4 | O75 | 1.622502 |
| Si4 | O41 | 1.590673 |
| Si5 | O72 | 1.630686 |
| Si5 | O51 | 1.619702 |
| Si5 | O45 | 1.619481 |
| Si5 | O29 | 1.617474 |
| Si6 | O34 | 1.626653 |
| Si6 | O71 | 1.624426 |
| Si6 | O35 | 1.620125 |
| Si6 | O95 | 1.612655 |
| Si7 | O64 | 1.629298 |
| Si7 | O32 | 1.628790 |
| Si7 | O96 | 1.615211 |
| Si7 | O44 | 1.610347 |
| Si8 | O41 | 1.641387 |
| Si8 | O33 | 1.630287 |
| Si8 | O39 | 1.626934 |
| Si8 | O67 | 1.590370 |
| Si9 | O69 | 1.642038 |
| Si9 | O53 | 1.621517 |
| Si9 | O44 | 1.619890 |
| Si9 | O48 | 1.601855 |
| Si10 | O47 | 1.652214 |
| Si10 | O43 | 1.621533 |
| Si10 | O34 | 1.614571 |
| Si10 | O50 | 1.606673 |
| Si11 | O68 | 1.628318 |
| Si11 | O51 | 1.621193 |
| Si11 | O38 | 1.618837 |
| Si11 | O28 | 1.616603 |
| Si12 | O52 | 1.639203 |
| Si12 | O96 | 1.630553 |
| Si12 | O29 | 1.625492 |
| Si12 | O27 | 1.601508 |
| Si13 | O63 | 1.628228 |
| Si13 | O57 | 1.617459 |
| Si13 | O55 | 1.612900 |
| Si13 | O68 | 1.609269 |
| Si14 | O66 | 1.620883 |
| Si14 | O61 | 1.619018 |
| Si14 | O54 | 1.611280 |
| Si14 | O74 | 1.608639 |
| Si15 | O30 | 1.637235 |
| Si15 | O57 | 1.618446 |
| Si15 | O59 | 1.617489 |
| Si15 | O60 | 1.605786 |
| Si16 | O63 | 1.625169 |
| Si16 | O70 | 1.620833 |
| Si16 | O64 | 1.613443 |
| Si16 | O72 | 1.609639 |
| Si17 | O75 | 1.619575 |
| Si17 | O61 | 1.616313 |
| Si17 | O71 | 1.608757 |
| Si17 | O94 | 1.607076 |
| Si18 | O62 | 1.637667 |
| Si18 | O70 | 1.617479 |
| Si18 | O58 | 1.615748 |
| Si18 | O69 | 1.602693 |
| Si19 | O55 | 1.630159 |
| Si19 | O78 | 1.629078 |
| Si19 | O89 | 1.615867 |
| Si19 | O92 | 1.608715 |
| Si20 | O83 | 1.633113 |
| Si20 | O76 | 1.624476 |
| Si20 | O59 | 1.621243 |
| Si20 | O81 | 1.609446 |
| Si21 | O85 | 1.637017 |
| Si21 | O86 | 1.635321 |
| Si21 | O84 | 1.605160 |
| Si21 | O65 | 1.598581 |
| Si22 | O80 | 1.653196 |
| Si22 | O88 | 1.620399 |
| Si22 | O36 | 1.614810 |
| Si22 | O87 | 1.607079 |
| Si23 | O82 | 1.639574 |
| Si23 | O89 | 1.629270 |
| Si23 | O28 | 1.625656 |
| Si23 | O77 | 1.601425 |
| Si24 | O60 | 1.638433 |
| Si24 | O90 | 1.622048 |
| Si24 | O92 | 1.621919 |
| Si24 | O85 | 1.602770 |
| Si25 | O93 | 1.643036 |
| Si25 | O79 | 1.630228 |
| Si25 | O76 | 1.626053 |
| Si25 | O56 | 1.589825 |
| Si26 | O91 | 1.640266 |
| Si26 | O88 | 1.627629 |
| Si26 | O66 | 1.623209 |
| Si26 | O93 | 1.590207 |
| O27 | H105 | 0.980627 |
| O30 | Zn100 | 1.892988 |
| O30 | Al97 | 1.785488 |
| O31 | H106 | 0.962589 |
| O32 | H107 | 0.971660 |
| O33 | H108 | 0.970230 |
| O37 | H109 | 0.983188 |
| O38 | H110 | 0.979219 |
| O40 | H111 | 0.963495 |
| O42 | H112 | 0.961458 |
| O45 | H113 | 0.980121 |
| O46 | H114 | 0.958731 |
| O47 | H115 | 0.957137 |
| O49 | H116 | 0.969053 |
| O50 | H117 | 0.974109 |
| O52 | H118 | 0.961135 |
| O53 | H119 | 0.974105 |
| O56 | Al97 | 1.700516 |
| O62 | Co99 | 1.962782 |
| O62 | Al98 | 1.777471 |
| O65 | Al97 | 1.672772 |
| O67 | Al98 | 1.703757 |
| O73 | Al98 | 1.675526 |
| O74 | Zn100 | 2.108891 |
| O74 | Al97 | 1.771953 |
| O77 | H120 | 0.980189 |
| O78 | H121 | 0.971905 |
| O79 | H122 | 0.969688 |
| O80 | H123 | 0.957628 |
| O81 | H124 | 0.969110 |
| O82 | H125 | 0.960763 |
| O83 | H126 | 0.961497 |
| O84 | H127 | 0.962397 |
| O86 | H128 | 0.958863 |
| O87 | H129 | 0.975318 |
| O90 | H130 | 0.974226 |
| O91 | H131 | 0.962321 |
| O94 | Al98 | 1.757541 |
| O95 | H132 | 0.982287 |
| Al97 | Zn100 | 2.673062 |
| Co99 | Zn100 | 2.681804 |
| Co99 | O101 | 2.073838 |
| Co99 | O104 | 2.048346 |
| Zn100 | O101 | 1.846044 |
| Zn100 | O104 | 1.837421 |
| O101 | H103 | 0.957546 |
| H102 | O104 | 0.966630 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16596.23030466 | Eh |
| Nuclear Repulsion | 45187.42698648 | Eh |
| Electronic Energy | -61783.65729114 | Eh |
| One Electron Energy | -112967.56834959 | Eh |
| Two Electron Energy | 51183.91105845 | Eh |
| Potential Energy | -33123.73766985 | Eh |
| Kinetic Energy | 16527.50736519 | Eh |
| Virial Ratio | 2.00415809 | |
| Dispersion correction | -0.264439498 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.55075 | -0.82074 | -2.37149 |
| y | -0.06276 | -1.21975 | -1.28251 |
| z | 8.26763 | -6.22165 | 2.04598 |
| μ [Debye] | 8.60272 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16596.23030466 | Eh |
| Nuclear Repulsion | 45187.42698648 | Eh |
| <S^2> | 3.753 | (expected value: 3.75) |
| Dispersion correction | -0.264439498 | Eh |
Report data
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