GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303750 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoGaO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.633542 |
| Si1 | O46 | 1.633190 |
| Si1 | O73 | 1.603754 |
| Si1 | O40 | 1.603236 |
| Si2 | O42 | 1.635540 |
| Si2 | O39 | 1.628350 |
| Si2 | O58 | 1.623679 |
| Si2 | O49 | 1.607840 |
| Si3 | O35 | 1.633529 |
| Si3 | O36 | 1.626667 |
| Si3 | O37 | 1.616739 |
| Si3 | O54 | 1.608396 |
| Si4 | O31 | 1.636868 |
| Si4 | O43 | 1.622703 |
| Si4 | O75 | 1.619908 |
| Si4 | O41 | 1.594011 |
| Si5 | O72 | 1.627474 |
| Si5 | O51 | 1.619845 |
| Si5 | O29 | 1.619693 |
| Si5 | O45 | 1.619684 |
| Si6 | O71 | 1.629476 |
| Si6 | O34 | 1.628566 |
| Si6 | O95 | 1.615627 |
| Si6 | O35 | 1.611336 |
| Si7 | O32 | 1.632733 |
| Si7 | O64 | 1.626926 |
| Si7 | O44 | 1.616694 |
| Si7 | O96 | 1.616005 |
| Si8 | O41 | 1.632848 |
| Si8 | O33 | 1.627391 |
| Si8 | O39 | 1.624152 |
| Si8 | O67 | 1.597079 |
| Si9 | O69 | 1.639681 |
| Si9 | O53 | 1.623642 |
| Si9 | O44 | 1.619265 |
| Si9 | O48 | 1.607709 |
| Si10 | O47 | 1.650255 |
| Si10 | O43 | 1.623058 |
| Si10 | O34 | 1.611601 |
| Si10 | O50 | 1.606580 |
| Si11 | O51 | 1.620233 |
| Si11 | O68 | 1.619832 |
| Si11 | O28 | 1.619185 |
| Si11 | O38 | 1.616868 |
| Si12 | O52 | 1.639454 |
| Si12 | O96 | 1.633398 |
| Si12 | O29 | 1.624067 |
| Si12 | O27 | 1.602517 |
| Si13 | O55 | 1.628198 |
| Si13 | O63 | 1.622377 |
| Si13 | O68 | 1.609376 |
| Si13 | O57 | 1.604045 |
| Si14 | O61 | 1.641655 |
| Si14 | O54 | 1.626786 |
| Si14 | O66 | 1.626402 |
| Si14 | O74 | 1.570720 |
| Si15 | O57 | 1.630565 |
| Si15 | O60 | 1.627173 |
| Si15 | O59 | 1.614555 |
| Si15 | O30 | 1.602430 |
| Si16 | O70 | 1.629416 |
| Si16 | O64 | 1.617655 |
| Si16 | O72 | 1.613861 |
| Si16 | O63 | 1.608970 |
| Si17 | O94 | 1.635795 |
| Si17 | O75 | 1.616481 |
| Si17 | O71 | 1.605660 |
| Si17 | O61 | 1.605042 |
| Si18 | O62 | 1.666867 |
| Si18 | O58 | 1.619943 |
| Si18 | O69 | 1.606518 |
| Si18 | O70 | 1.605501 |
| Si19 | O78 | 1.637003 |
| Si19 | O55 | 1.632474 |
| Si19 | O89 | 1.610980 |
| Si19 | O92 | 1.605989 |
| Si20 | O83 | 1.636398 |
| Si20 | O76 | 1.621098 |
| Si20 | O59 | 1.613767 |
| Si20 | O81 | 1.612325 |
| Si21 | O85 | 1.650141 |
| Si21 | O86 | 1.632537 |
| Si21 | O84 | 1.615336 |
| Si21 | O65 | 1.589835 |
| Si22 | O80 | 1.656816 |
| Si22 | O36 | 1.615749 |
| Si22 | O88 | 1.615163 |
| Si22 | O87 | 1.609464 |
| Si23 | O82 | 1.637796 |
| Si23 | O89 | 1.632920 |
| Si23 | O28 | 1.621438 |
| Si23 | O77 | 1.601005 |
| Si24 | O92 | 1.631071 |
| Si24 | O90 | 1.622244 |
| Si24 | O60 | 1.621814 |
| Si24 | O85 | 1.609098 |
| Si25 | O93 | 1.647046 |
| Si25 | O79 | 1.637135 |
| Si25 | O76 | 1.630472 |
| Si25 | O56 | 1.585251 |
| Si26 | O91 | 1.647433 |
| Si26 | O88 | 1.635157 |
| Si26 | O66 | 1.617729 |
| Si26 | O93 | 1.590680 |
| O27 | H108 | 0.982550 |
| O30 | Al97 | 1.753208 |
| O31 | H109 | 0.961700 |
| O32 | H110 | 0.974952 |
| O33 | H111 | 0.968182 |
| O37 | H112 | 0.983788 |
| O38 | H113 | 0.976659 |
| O40 | H114 | 0.961168 |
| O42 | H115 | 0.968221 |
| O45 | H116 | 0.979379 |
| O46 | H117 | 0.957398 |
| O47 | H118 | 0.958121 |
| O49 | H119 | 0.973217 |
| O50 | H120 | 0.972150 |
| O52 | H121 | 0.961098 |
| O53 | H122 | 0.981560 |
| O56 | Al97 | 1.721325 |
| O62 | Co99 | 1.835491 |
| O62 | Al98 | 1.822153 |
| O65 | Al97 | 1.711235 |
| O67 | Al98 | 1.684543 |
| O73 | Al98 | 1.670069 |
| O74 | Al97 | 1.724943 |
| O77 | H123 | 0.980313 |
| O78 | H124 | 0.975429 |
| O79 | H125 | 0.974265 |
| O80 | H126 | 0.957108 |
| O81 | H127 | 0.968732 |
| O82 | H128 | 0.957685 |
| O83 | H129 | 0.960601 |
| O84 | H130 | 0.969804 |
| O86 | H131 | 0.959901 |
| O87 | H132 | 0.977068 |
| O90 | H133 | 0.971990 |
| O91 | H134 | 0.966157 |
| O94 | Co99 | 1.945486 |
| O94 | Al98 | 1.762767 |
| O95 | H135 | 0.983081 |
| Al98 | Co99 | 2.535436 |
| Co99 | O102 | 1.772633 |
| Co99 | O101 | 1.616372 |
| O101 | O102 | 1.367152 |
| C103 | H105 | 1.086572 |
| C103 | H104 | 1.086320 |
| C103 | H107 | 1.085498 |
| C103 | H106 | 1.081457 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16780.69798532 | Eh |
| Nuclear Repulsion | 45676.63218687 | Eh |
| Electronic Energy | -62457.33017219 | Eh |
| One Electron Energy | -114197.31307042 | Eh |
| Two Electron Energy | 51739.98289823 | Eh |
| Potential Energy | -33492.69255990 | Eh |
| Kinetic Energy | 16711.99457458 | Eh |
| Virial Ratio | 2.00411102 | |
| Dispersion correction | -0.269955012 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.37327 | -2.25035 | -4.62362 |
| y | 5.74179 | -7.15420 | -1.41241 |
| z | 6.51710 | -3.72116 | 2.79594 |
| μ [Debye] | 14.19544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16780.69798532 | Eh |
| Nuclear Repulsion | 45676.63218687 | Eh |
| Dispersion correction | -0.269955012 | Eh |
Report data
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