GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303700 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637945 |
| Si1 | O46 | 1.633364 |
| Si1 | O73 | 1.605169 |
| Si1 | O40 | 1.601932 |
| Si2 | O42 | 1.632002 |
| Si2 | O58 | 1.623784 |
| Si2 | O39 | 1.622841 |
| Si2 | O49 | 1.611780 |
| Si3 | O36 | 1.627839 |
| Si3 | O35 | 1.626528 |
| Si3 | O37 | 1.617313 |
| Si3 | O54 | 1.614514 |
| Si4 | O31 | 1.645284 |
| Si4 | O43 | 1.623204 |
| Si4 | O75 | 1.616668 |
| Si4 | O41 | 1.597190 |
| Si5 | O72 | 1.633813 |
| Si5 | O45 | 1.621250 |
| Si5 | O51 | 1.618185 |
| Si5 | O29 | 1.617531 |
| Si6 | O34 | 1.631501 |
| Si6 | O35 | 1.618213 |
| Si6 | O71 | 1.617672 |
| Si6 | O95 | 1.617471 |
| Si7 | O64 | 1.632312 |
| Si7 | O32 | 1.626960 |
| Si7 | O96 | 1.614546 |
| Si7 | O44 | 1.611701 |
| Si8 | O41 | 1.637270 |
| Si8 | O39 | 1.633604 |
| Si8 | O33 | 1.629820 |
| Si8 | O67 | 1.590242 |
| Si9 | O69 | 1.638115 |
| Si9 | O53 | 1.620658 |
| Si9 | O44 | 1.617907 |
| Si9 | O48 | 1.606315 |
| Si10 | O47 | 1.652113 |
| Si10 | O43 | 1.622933 |
| Si10 | O34 | 1.610766 |
| Si10 | O50 | 1.608953 |
| Si11 | O68 | 1.629396 |
| Si11 | O51 | 1.623144 |
| Si11 | O38 | 1.619951 |
| Si11 | O28 | 1.614871 |
| Si12 | O52 | 1.638481 |
| Si12 | O96 | 1.632190 |
| Si12 | O29 | 1.626018 |
| Si12 | O27 | 1.602345 |
| Si13 | O63 | 1.647432 |
| Si13 | O55 | 1.610485 |
| Si13 | O68 | 1.609256 |
| Si13 | O57 | 1.607129 |
| Si14 | O61 | 1.635898 |
| Si14 | O66 | 1.623363 |
| Si14 | O54 | 1.617728 |
| Si14 | O74 | 1.580480 |
| Si15 | O57 | 1.632554 |
| Si15 | O30 | 1.621354 |
| Si15 | O59 | 1.618385 |
| Si15 | O60 | 1.606499 |
| Si16 | O63 | 1.634802 |
| Si16 | O70 | 1.619470 |
| Si16 | O64 | 1.612594 |
| Si16 | O72 | 1.608449 |
| Si17 | O75 | 1.634392 |
| Si17 | O61 | 1.621909 |
| Si17 | O71 | 1.610007 |
| Si17 | O94 | 1.584709 |
| Si18 | O62 | 1.626085 |
| Si18 | O58 | 1.620995 |
| Si18 | O70 | 1.620640 |
| Si18 | O69 | 1.611005 |
| Si19 | O55 | 1.636096 |
| Si19 | O78 | 1.631943 |
| Si19 | O89 | 1.617645 |
| Si19 | O92 | 1.604322 |
| Si20 | O83 | 1.636664 |
| Si20 | O76 | 1.622901 |
| Si20 | O59 | 1.618348 |
| Si20 | O81 | 1.612516 |
| Si21 | O85 | 1.644398 |
| Si21 | O86 | 1.636853 |
| Si21 | O84 | 1.609493 |
| Si21 | O65 | 1.592283 |
| Si22 | O80 | 1.656463 |
| Si22 | O88 | 1.617162 |
| Si22 | O36 | 1.613562 |
| Si22 | O87 | 1.608980 |
| Si23 | O82 | 1.640508 |
| Si23 | O89 | 1.628365 |
| Si23 | O28 | 1.627644 |
| Si23 | O77 | 1.602085 |
| Si24 | O60 | 1.631986 |
| Si24 | O92 | 1.630472 |
| Si24 | O90 | 1.626041 |
| Si24 | O85 | 1.600702 |
| Si25 | O93 | 1.643924 |
| Si25 | O79 | 1.634766 |
| Si25 | O76 | 1.630523 |
| Si25 | O56 | 1.586194 |
| Si26 | O91 | 1.646366 |
| Si26 | O88 | 1.632052 |
| Si26 | O66 | 1.617117 |
| Si26 | O93 | 1.591477 |
| O27 | H108 | 0.984935 |
| O30 | Al97 | 1.785328 |
| O31 | H109 | 0.965276 |
| O32 | H110 | 0.972498 |
| O33 | H111 | 0.972653 |
| O37 | H112 | 0.985057 |
| O38 | H113 | 0.981462 |
| O40 | H114 | 0.963612 |
| O42 | H115 | 0.966400 |
| O45 | H116 | 0.982737 |
| O46 | H117 | 0.961784 |
| O47 | H118 | 0.957263 |
| O49 | H119 | 0.972557 |
| O50 | H120 | 0.976198 |
| O52 | H121 | 0.962059 |
| O53 | H122 | 0.975682 |
| O56 | Al97 | 1.714665 |
| O62 | Co99 | 1.997902 |
| O62 | Al98 | 1.782583 |
| O65 | Al97 | 1.689693 |
| O67 | Al98 | 1.707983 |
| O73 | Al98 | 1.709774 |
| O74 | Al97 | 1.733743 |
| O77 | H123 | 0.984170 |
| O78 | H124 | 0.973887 |
| O79 | H125 | 0.973980 |
| O80 | H126 | 0.958030 |
| O81 | H127 | 0.970179 |
| O82 | H128 | 0.961688 |
| O83 | H129 | 0.964625 |
| O84 | H130 | 0.965143 |
| O86 | H131 | 0.959907 |
| O87 | H132 | 0.975849 |
| O90 | H133 | 0.979519 |
| O91 | H134 | 0.965061 |
| O94 | Al98 | 1.709301 |
| O95 | H135 | 0.985554 |
| Al98 | Co99 | 2.586537 |
| Co99 | O101 | 1.668828 |
| O101 | C103 | 1.368695 |
| O102 | H105 | 0.963912 |
| O102 | H107 | 0.963712 |
| C103 | H106 | 1.119100 |
| C103 | H104 | 1.109851 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15070.76791882 | Eh |
| Nuclear Repulsion | 44964.21585495 | Eh |
| Electronic Energy | -60034.98377377 | Eh |
| One Electron Energy | -110470.43381480 | Eh |
| Two Electron Energy | 50435.45004103 | Eh |
| Potential Energy | -29943.32696484 | Eh |
| Kinetic Energy | 14872.55904602 | Eh |
| Virial Ratio | 2.01332715 | |
| Dispersion correction | -0.277944351 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.15287 | 0.76888 | -4.38399 |
| y | 18.31651 | -18.09089 | 0.22561 |
| z | 11.74052 | -8.83507 | 2.90546 |
| μ [Debye] | 13.38057 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15070.76791882 | Eh |
| Nuclear Repulsion | 44964.21585495 | Eh |
| <S^2> | 3.771 | (expected value: 3.75) |
| Dispersion correction | -0.277944351 | Eh |
Report data
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