GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ma1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303771 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638027 |
| Si1 | O46 | 1.634758 |
| Si1 | O40 | 1.605834 |
| Si1 | O73 | 1.600285 |
| Si2 | O42 | 1.636803 |
| Si2 | O39 | 1.626945 |
| Si2 | O58 | 1.621224 |
| Si2 | O49 | 1.607729 |
| Si3 | O35 | 1.631337 |
| Si3 | O36 | 1.623830 |
| Si3 | O37 | 1.615393 |
| Si3 | O54 | 1.612877 |
| Si4 | O31 | 1.637077 |
| Si4 | O43 | 1.626578 |
| Si4 | O75 | 1.621801 |
| Si4 | O41 | 1.590086 |
| Si5 | O72 | 1.630117 |
| Si5 | O51 | 1.618603 |
| Si5 | O45 | 1.617697 |
| Si5 | O29 | 1.616916 |
| Si6 | O71 | 1.627956 |
| Si6 | O34 | 1.623097 |
| Si6 | O35 | 1.613608 |
| Si6 | O95 | 1.613381 |
| Si7 | O32 | 1.632516 |
| Si7 | O64 | 1.630850 |
| Si7 | O96 | 1.614002 |
| Si7 | O44 | 1.611631 |
| Si8 | O41 | 1.641214 |
| Si8 | O33 | 1.629866 |
| Si8 | O39 | 1.624432 |
| Si8 | O67 | 1.592107 |
| Si9 | O69 | 1.636233 |
| Si9 | O44 | 1.624291 |
| Si9 | O53 | 1.623525 |
| Si9 | O48 | 1.605499 |
| Si10 | O47 | 1.650376 |
| Si10 | O43 | 1.621563 |
| Si10 | O34 | 1.612653 |
| Si10 | O50 | 1.605368 |
| Si11 | O68 | 1.624635 |
| Si11 | O51 | 1.622259 |
| Si11 | O38 | 1.616468 |
| Si11 | O28 | 1.614887 |
| Si12 | O52 | 1.638471 |
| Si12 | O96 | 1.632303 |
| Si12 | O29 | 1.624118 |
| Si12 | O27 | 1.601041 |
| Si13 | O63 | 1.634126 |
| Si13 | O55 | 1.614997 |
| Si13 | O57 | 1.606873 |
| Si13 | O68 | 1.605906 |
| Si14 | O61 | 1.644201 |
| Si14 | O66 | 1.621059 |
| Si14 | O54 | 1.620224 |
| Si14 | O74 | 1.576260 |
| Si15 | O57 | 1.627869 |
| Si15 | O59 | 1.617517 |
| Si15 | O30 | 1.616429 |
| Si15 | O60 | 1.607868 |
| Si16 | O63 | 1.624748 |
| Si16 | O70 | 1.618377 |
| Si16 | O64 | 1.616085 |
| Si16 | O72 | 1.605317 |
| Si17 | O61 | 1.621844 |
| Si17 | O94 | 1.617780 |
| Si17 | O75 | 1.613235 |
| Si17 | O71 | 1.600424 |
| Si18 | O62 | 1.643412 |
| Si18 | O58 | 1.619057 |
| Si18 | O70 | 1.614308 |
| Si18 | O69 | 1.608100 |
| Si19 | O55 | 1.632431 |
| Si19 | O78 | 1.632054 |
| Si19 | O89 | 1.615248 |
| Si19 | O92 | 1.604312 |
| Si20 | O83 | 1.636031 |
| Si20 | O76 | 1.621032 |
| Si20 | O59 | 1.619536 |
| Si20 | O81 | 1.610890 |
| Si21 | O85 | 1.645276 |
| Si21 | O86 | 1.636470 |
| Si21 | O84 | 1.610763 |
| Si21 | O65 | 1.592699 |
| Si22 | O80 | 1.655142 |
| Si22 | O88 | 1.616934 |
| Si22 | O36 | 1.616206 |
| Si22 | O87 | 1.608283 |
| Si23 | O82 | 1.639162 |
| Si23 | O89 | 1.628960 |
| Si23 | O28 | 1.624716 |
| Si23 | O77 | 1.600465 |
| Si24 | O60 | 1.635623 |
| Si24 | O92 | 1.628631 |
| Si24 | O90 | 1.623222 |
| Si24 | O85 | 1.599287 |
| Si25 | O93 | 1.648727 |
| Si25 | O79 | 1.634955 |
| Si25 | O76 | 1.630744 |
| Si25 | O56 | 1.583822 |
| Si26 | O91 | 1.643896 |
| Si26 | O88 | 1.634624 |
| Si26 | O66 | 1.621000 |
| Si26 | O93 | 1.590207 |
| O27 | H108 | 0.979701 |
| O30 | Cu100 | 1.776071 |
| O30 | Al97 | 1.738053 |
| O31 | H109 | 0.963191 |
| O32 | H110 | 0.975694 |
| O33 | H111 | 0.971114 |
| O37 | H112 | 0.983947 |
| O38 | H113 | 0.975992 |
| O40 | H114 | 0.962594 |
| O42 | H115 | 0.967610 |
| O45 | H116 | 0.977631 |
| O46 | H117 | 0.961685 |
| O47 | H118 | 0.957811 |
| O49 | H119 | 0.970807 |
| O50 | H120 | 0.969572 |
| O52 | H121 | 0.960579 |
| O53 | H122 | 0.980670 |
| O56 | Al97 | 1.726996 |
| O62 | Co99 | 1.982161 |
| O62 | Al98 | 1.788319 |
| O65 | Al97 | 1.696408 |
| O67 | Al98 | 1.704880 |
| O73 | Al98 | 1.675929 |
| O74 | Al97 | 1.738839 |
| O77 | H123 | 0.978074 |
| O78 | H124 | 0.971325 |
| O79 | H125 | 0.975519 |
| O80 | H126 | 0.956915 |
| O81 | H127 | 0.969088 |
| O82 | H128 | 0.959042 |
| O83 | H129 | 0.962493 |
| O84 | H130 | 0.965396 |
| O86 | H131 | 0.961445 |
| O87 | H132 | 0.976188 |
| O90 | H133 | 0.974692 |
| O91 | H134 | 0.964535 |
| O94 | Co99 | 2.047214 |
| O94 | Al98 | 1.753235 |
| O95 | H135 | 0.979957 |
| Al97 | Cu100 | 2.677024 |
| Co99 | O102 | 1.562083 |
| Cu100 | O102 | 1.726595 |
| O101 | C103 | 1.438981 |
| O101 | H105 | 0.976463 |
| C103 | H106 | 1.092409 |
| C103 | H104 | 1.090922 |
| C103 | H107 | 1.087972 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16496.52516132 | Eh |
| Nuclear Repulsion | 45898.17234040 | Eh |
| Electronic Energy | -62394.69750172 | Eh |
| One Electron Energy | -114241.38455886 | Eh |
| Two Electron Energy | 51846.68705713 | Eh |
| Potential Energy | -32923.87667832 | Eh |
| Kinetic Energy | 16427.35151700 | Eh |
| Virial Ratio | 2.00421088 | |
| Dispersion correction | -0.272505379 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.82261 | 11.29363 | -3.52898 |
| y | -6.30410 | 4.99550 | -1.30860 |
| z | 8.19838 | -5.27989 | 2.91849 |
| μ [Debye] | 12.10593 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16496.52516132 | Eh |
| Nuclear Repulsion | 45898.1723404 | Eh |
| <S^2> | 2.468 | (expected value: 2) |
| Dispersion correction | -0.272505379 | Eh |
Report data
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