GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma2o2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303792 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639918 |
| Si1 | O46 | 1.634993 |
| Si1 | O40 | 1.605372 |
| Si1 | O73 | 1.599649 |
| Si2 | O42 | 1.635603 |
| Si2 | O39 | 1.623724 |
| Si2 | O58 | 1.622006 |
| Si2 | O49 | 1.606301 |
| Si3 | O36 | 1.627937 |
| Si3 | O35 | 1.626885 |
| Si3 | O37 | 1.614875 |
| Si3 | O54 | 1.610956 |
| Si4 | O31 | 1.638474 |
| Si4 | O43 | 1.629020 |
| Si4 | O75 | 1.616540 |
| Si4 | O41 | 1.595291 |
| Si5 | O72 | 1.628669 |
| Si5 | O51 | 1.622344 |
| Si5 | O45 | 1.617786 |
| Si5 | O29 | 1.615865 |
| Si6 | O34 | 1.630411 |
| Si6 | O71 | 1.627716 |
| Si6 | O95 | 1.616701 |
| Si6 | O35 | 1.615942 |
| Si7 | O64 | 1.634273 |
| Si7 | O32 | 1.632071 |
| Si7 | O96 | 1.614782 |
| Si7 | O44 | 1.608895 |
| Si8 | O41 | 1.637417 |
| Si8 | O33 | 1.629924 |
| Si8 | O39 | 1.627718 |
| Si8 | O67 | 1.593343 |
| Si9 | O69 | 1.636843 |
| Si9 | O44 | 1.624309 |
| Si9 | O53 | 1.623126 |
| Si9 | O48 | 1.602391 |
| Si10 | O47 | 1.652633 |
| Si10 | O43 | 1.622589 |
| Si10 | O34 | 1.613670 |
| Si10 | O50 | 1.608236 |
| Si11 | O68 | 1.629372 |
| Si11 | O51 | 1.618989 |
| Si11 | O38 | 1.616460 |
| Si11 | O28 | 1.616199 |
| Si12 | O52 | 1.639473 |
| Si12 | O96 | 1.631067 |
| Si12 | O29 | 1.625582 |
| Si12 | O27 | 1.601224 |
| Si13 | O63 | 1.638375 |
| Si13 | O55 | 1.627707 |
| Si13 | O57 | 1.607305 |
| Si13 | O68 | 1.601755 |
| Si14 | O54 | 1.622368 |
| Si14 | O66 | 1.618973 |
| Si14 | O61 | 1.617604 |
| Si14 | O74 | 1.585746 |
| Si15 | O57 | 1.633084 |
| Si15 | O30 | 1.618964 |
| Si15 | O60 | 1.613996 |
| Si15 | O59 | 1.611927 |
| Si16 | O63 | 1.633268 |
| Si16 | O64 | 1.617670 |
| Si16 | O70 | 1.615080 |
| Si16 | O72 | 1.607565 |
| Si17 | O94 | 1.624698 |
| Si17 | O75 | 1.618762 |
| Si17 | O71 | 1.612078 |
| Si17 | O61 | 1.596781 |
| Si18 | O62 | 1.644410 |
| Si18 | O58 | 1.615886 |
| Si18 | O70 | 1.614147 |
| Si18 | O69 | 1.603778 |
| Si19 | O55 | 1.639594 |
| Si19 | O78 | 1.634510 |
| Si19 | O89 | 1.609882 |
| Si19 | O92 | 1.605827 |
| Si20 | O83 | 1.637704 |
| Si20 | O59 | 1.621417 |
| Si20 | O76 | 1.619872 |
| Si20 | O81 | 1.608378 |
| Si21 | O85 | 1.650257 |
| Si21 | O86 | 1.632382 |
| Si21 | O84 | 1.612061 |
| Si21 | O65 | 1.590865 |
| Si22 | O80 | 1.654581 |
| Si22 | O88 | 1.617739 |
| Si22 | O36 | 1.614613 |
| Si22 | O87 | 1.609352 |
| Si23 | O82 | 1.637827 |
| Si23 | O89 | 1.633647 |
| Si23 | O28 | 1.623783 |
| Si23 | O77 | 1.600570 |
| Si24 | O92 | 1.633949 |
| Si24 | O60 | 1.630011 |
| Si24 | O90 | 1.621658 |
| Si24 | O85 | 1.603362 |
| Si25 | O93 | 1.641538 |
| Si25 | O79 | 1.633785 |
| Si25 | O76 | 1.632389 |
| Si25 | O56 | 1.588835 |
| Si26 | O91 | 1.642629 |
| Si26 | O88 | 1.634880 |
| Si26 | O66 | 1.612822 |
| Si26 | O93 | 1.594446 |
| O27 | H109 | 0.982377 |
| O30 | Cd100 | 2.343599 |
| O30 | Al97 | 1.768017 |
| O31 | H110 | 0.963854 |
| O32 | H111 | 0.972955 |
| O33 | H112 | 0.971626 |
| O37 | H113 | 0.979491 |
| O38 | H114 | 0.979198 |
| O40 | H115 | 0.962148 |
| O42 | H116 | 0.964627 |
| O45 | H117 | 0.980168 |
| O46 | H118 | 0.962615 |
| O47 | H119 | 0.958984 |
| O49 | H120 | 0.968722 |
| O50 | H121 | 0.974627 |
| O52 | H122 | 0.961036 |
| O53 | H123 | 0.979451 |
| O56 | Al97 | 1.715763 |
| O62 | Co99 | 1.898959 |
| O62 | Al98 | 1.790736 |
| O65 | Al97 | 1.699221 |
| O67 | Al98 | 1.707652 |
| O73 | Al98 | 1.675651 |
| O74 | Al97 | 1.725786 |
| O77 | H124 | 0.982298 |
| O78 | H125 | 0.972708 |
| O79 | H126 | 0.972502 |
| O80 | H127 | 0.955747 |
| O81 | H128 | 0.968053 |
| O82 | H129 | 0.960009 |
| O83 | H130 | 0.963442 |
| O84 | H131 | 0.966566 |
| O86 | H132 | 0.960803 |
| O87 | H133 | 0.975536 |
| O90 | H134 | 0.978624 |
| O91 | H135 | 0.965844 |
| O94 | Co99 | 2.089329 |
| O94 | Al98 | 1.753296 |
| O95 | H136 | 0.984501 |
| Co99 | Cd100 | 2.449686 |
| Co99 | O107 | 1.742391 |
| Co99 | O108 | 1.640587 |
| Cd100 | O101 | 2.444890 |
| O101 | C102 | 1.440796 |
| O101 | H104 | 0.970883 |
| C102 | H105 | 1.094223 |
| C102 | H106 | 1.092161 |
| C102 | H103 | 1.089639 |
| O107 | O108 | 1.372889 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15099.25242543 | Eh |
| Nuclear Repulsion | 45678.48847883 | Eh |
| Electronic Energy | -60777.74090426 | Eh |
| One Electron Energy | -111918.89813740 | Eh |
| Two Electron Energy | 51141.15723314 | Eh |
| Potential Energy | -30028.73970137 | Eh |
| Kinetic Energy | 14929.48727594 | Eh |
| Virial Ratio | 2.01137113 | |
| Dispersion correction | -0.276517390 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.32539 | 10.21121 | -4.11417 |
| y | 25.55238 | -27.91741 | -2.36503 |
| z | 7.06894 | -3.32334 | 3.74560 |
| μ [Debye] | 15.36669 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15099.25242543 | Eh |
| Nuclear Repulsion | 45678.48847883 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
| Dispersion correction | -0.276517390 | Eh |
Report data
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