GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ma2o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303670 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643068 |
| Si1 | O46 | 1.634154 |
| Si1 | O40 | 1.607312 |
| Si1 | O73 | 1.597436 |
| Si2 | O42 | 1.634028 |
| Si2 | O58 | 1.624627 |
| Si2 | O39 | 1.620835 |
| Si2 | O49 | 1.607311 |
| Si3 | O36 | 1.628681 |
| Si3 | O54 | 1.621423 |
| Si3 | O35 | 1.621121 |
| Si3 | O37 | 1.615119 |
| Si4 | O31 | 1.640648 |
| Si4 | O43 | 1.631534 |
| Si4 | O75 | 1.616223 |
| Si4 | O41 | 1.595126 |
| Si5 | O72 | 1.629249 |
| Si5 | O51 | 1.620206 |
| Si5 | O45 | 1.617445 |
| Si5 | O29 | 1.616260 |
| Si6 | O34 | 1.627450 |
| Si6 | O35 | 1.620928 |
| Si6 | O71 | 1.617188 |
| Si6 | O95 | 1.612751 |
| Si7 | O64 | 1.631549 |
| Si7 | O32 | 1.630813 |
| Si7 | O96 | 1.612762 |
| Si7 | O44 | 1.608190 |
| Si8 | O41 | 1.638967 |
| Si8 | O33 | 1.631628 |
| Si8 | O39 | 1.631052 |
| Si8 | O67 | 1.590360 |
| Si9 | O69 | 1.640370 |
| Si9 | O44 | 1.622616 |
| Si9 | O53 | 1.620825 |
| Si9 | O48 | 1.601187 |
| Si10 | O47 | 1.652052 |
| Si10 | O43 | 1.621043 |
| Si10 | O34 | 1.613601 |
| Si10 | O50 | 1.607993 |
| Si11 | O68 | 1.628531 |
| Si11 | O51 | 1.620712 |
| Si11 | O38 | 1.616961 |
| Si11 | O28 | 1.615893 |
| Si12 | O52 | 1.638737 |
| Si12 | O96 | 1.630894 |
| Si12 | O29 | 1.624185 |
| Si12 | O27 | 1.600293 |
| Si13 | O63 | 1.634550 |
| Si13 | O55 | 1.616436 |
| Si13 | O57 | 1.612869 |
| Si13 | O68 | 1.604326 |
| Si14 | O74 | 1.619913 |
| Si14 | O66 | 1.616615 |
| Si14 | O54 | 1.616089 |
| Si14 | O61 | 1.603491 |
| Si15 | O30 | 1.639985 |
| Si15 | O57 | 1.618019 |
| Si15 | O59 | 1.612007 |
| Si15 | O60 | 1.607132 |
| Si16 | O63 | 1.632719 |
| Si16 | O64 | 1.615871 |
| Si16 | O70 | 1.614649 |
| Si16 | O72 | 1.605411 |
| Si17 | O75 | 1.619163 |
| Si17 | O71 | 1.612967 |
| Si17 | O61 | 1.608720 |
| Si17 | O94 | 1.598472 |
| Si18 | O62 | 1.640459 |
| Si18 | O70 | 1.620334 |
| Si18 | O58 | 1.613288 |
| Si18 | O69 | 1.601389 |
| Si19 | O55 | 1.632413 |
| Si19 | O78 | 1.631440 |
| Si19 | O89 | 1.612931 |
| Si19 | O92 | 1.607798 |
| Si20 | O83 | 1.634715 |
| Si20 | O59 | 1.623655 |
| Si20 | O76 | 1.622097 |
| Si20 | O81 | 1.606965 |
| Si21 | O85 | 1.639765 |
| Si21 | O86 | 1.633998 |
| Si21 | O84 | 1.606906 |
| Si21 | O65 | 1.598962 |
| Si22 | O80 | 1.653522 |
| Si22 | O88 | 1.620374 |
| Si22 | O36 | 1.614058 |
| Si22 | O87 | 1.608230 |
| Si23 | O82 | 1.638825 |
| Si23 | O89 | 1.630832 |
| Si23 | O28 | 1.624340 |
| Si23 | O77 | 1.600231 |
| Si24 | O60 | 1.635393 |
| Si24 | O92 | 1.624806 |
| Si24 | O90 | 1.621048 |
| Si24 | O85 | 1.603866 |
| Si25 | O93 | 1.638914 |
| Si25 | O79 | 1.630449 |
| Si25 | O76 | 1.627440 |
| Si25 | O56 | 1.593612 |
| Si26 | O91 | 1.638383 |
| Si26 | O88 | 1.630589 |
| Si26 | O66 | 1.618338 |
| Si26 | O93 | 1.594404 |
| O27 | H109 | 0.979377 |
| O30 | Zn100 | 1.868179 |
| O30 | Al97 | 1.793671 |
| O31 | H110 | 0.964394 |
| O32 | H111 | 0.971200 |
| O33 | H112 | 0.972024 |
| O37 | H113 | 0.981572 |
| O38 | H114 | 0.978637 |
| O40 | H115 | 0.964515 |
| O42 | H116 | 0.961697 |
| O45 | H117 | 0.978860 |
| O46 | H118 | 0.961014 |
| O47 | H119 | 0.955241 |
| O49 | H120 | 0.967579 |
| O50 | H121 | 0.972936 |
| O52 | H122 | 0.960330 |
| O53 | H123 | 0.974713 |
| O56 | Al97 | 1.701778 |
| O62 | Co99 | 1.872333 |
| O62 | Al98 | 1.789915 |
| O65 | Al97 | 1.676473 |
| O67 | Al98 | 1.711137 |
| O73 | Al98 | 1.681626 |
| O74 | Zn100 | 2.090814 |
| O74 | Al97 | 1.768959 |
| O77 | H124 | 0.979179 |
| O78 | H125 | 0.971985 |
| O79 | H126 | 0.970460 |
| O80 | H127 | 0.957841 |
| O81 | H128 | 0.967641 |
| O82 | H129 | 0.960248 |
| O83 | H130 | 0.961483 |
| O84 | H131 | 0.963182 |
| O86 | H132 | 0.962537 |
| O87 | H133 | 0.974837 |
| O90 | H134 | 0.975156 |
| O91 | H135 | 0.963209 |
| O94 | Al98 | 1.735313 |
| O95 | H136 | 0.977331 |
| Al97 | Zn100 | 2.688955 |
| Co99 | O107 | 2.090464 |
| Co99 | O108 | 1.810547 |
| Zn100 | O101 | 2.094662 |
| Zn100 | O107 | 1.877655 |
| Zn100 | O108 | 1.864351 |
| O101 | C102 | 1.444499 |
| O101 | H104 | 0.986807 |
| C102 | H103 | 1.092038 |
| C102 | H105 | 1.091508 |
| C102 | H106 | 1.088441 |
| O107 | O108 | 1.487102 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16710.40632892 | Eh |
| Nuclear Repulsion | 46772.64157186 | Eh |
| Electronic Energy | -63483.04790078 | Eh |
| One Electron Energy | -116288.34034342 | Eh |
| Two Electron Energy | 52805.29244264 | Eh |
| Potential Energy | -33351.70604427 | Eh |
| Kinetic Energy | 16641.29971535 | Eh |
| Virial Ratio | 2.00415272 | |
| Dispersion correction | -0.274957937 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.01785 | 10.51708 | -3.50076 |
| y | -8.68864 | 6.30370 | -2.38494 |
| z | 6.59500 | -3.37853 | 3.21647 |
| μ [Debye] | 13.51916 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16710.40632892 | Eh |
| Nuclear Repulsion | 46772.64157186 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Dispersion correction | -0.274957937 | Eh |
Report data
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