GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_rc1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303834 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2O72Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.636426 |
| Si1 | O48 | 1.631992 |
| Si1 | O73 | 1.608065 |
| Si1 | O40 | 1.606041 |
| Si2 | O42 | 1.636316 |
| Si2 | O39 | 1.626728 |
| Si2 | O58 | 1.618321 |
| Si2 | O49 | 1.611121 |
| Si3 | O36 | 1.631104 |
| Si3 | O35 | 1.625839 |
| Si3 | O37 | 1.617672 |
| Si3 | O54 | 1.611076 |
| Si4 | O31 | 1.641128 |
| Si4 | O43 | 1.627107 |
| Si4 | O75 | 1.613123 |
| Si4 | O41 | 1.595401 |
| Si5 | O51 | 1.627815 |
| Si5 | O72 | 1.622551 |
| Si5 | O45 | 1.619538 |
| Si5 | O29 | 1.617682 |
| Si6 | O34 | 1.629557 |
| Si6 | O35 | 1.617979 |
| Si6 | O71 | 1.617187 |
| Si6 | O95 | 1.615874 |
| Si7 | O32 | 1.632895 |
| Si7 | O64 | 1.627044 |
| Si7 | O96 | 1.619769 |
| Si7 | O44 | 1.609712 |
| Si8 | O41 | 1.633150 |
| Si8 | O33 | 1.630993 |
| Si8 | O39 | 1.624565 |
| Si8 | O67 | 1.594482 |
| Si9 | O69 | 1.628939 |
| Si9 | O53 | 1.624946 |
| Si9 | O44 | 1.622250 |
| Si9 | O48 | 1.610855 |
| Si10 | O47 | 1.652840 |
| Si10 | O43 | 1.619839 |
| Si10 | O34 | 1.611521 |
| Si10 | O50 | 1.608283 |
| Si11 | O68 | 1.625858 |
| Si11 | O28 | 1.621841 |
| Si11 | O38 | 1.616810 |
| Si11 | O51 | 1.612583 |
| Si12 | O52 | 1.642103 |
| Si12 | O96 | 1.629712 |
| Si12 | O29 | 1.625649 |
| Si12 | O27 | 1.602049 |
| Si13 | O55 | 1.634141 |
| Si13 | O63 | 1.616205 |
| Si13 | O57 | 1.613027 |
| Si13 | O68 | 1.600280 |
| Si14 | O66 | 1.631135 |
| Si14 | O54 | 1.622734 |
| Si14 | O61 | 1.622086 |
| Si14 | O74 | 1.586714 |
| Si15 | O57 | 1.624200 |
| Si15 | O30 | 1.619081 |
| Si15 | O60 | 1.618729 |
| Si15 | O59 | 1.607570 |
| Si16 | O63 | 1.627873 |
| Si16 | O72 | 1.620249 |
| Si16 | O70 | 1.616483 |
| Si16 | O64 | 1.614484 |
| Si17 | O75 | 1.621731 |
| Si17 | O94 | 1.614029 |
| Si17 | O71 | 1.612854 |
| Si17 | O61 | 1.609335 |
| Si18 | O62 | 1.629765 |
| Si18 | O58 | 1.622612 |
| Si18 | O70 | 1.621217 |
| Si18 | O69 | 1.615057 |
| Si19 | O78 | 1.640448 |
| Si19 | O55 | 1.634753 |
| Si19 | O92 | 1.609821 |
| Si19 | O89 | 1.603771 |
| Si20 | O83 | 1.635043 |
| Si20 | O59 | 1.620703 |
| Si20 | O76 | 1.619078 |
| Si20 | O81 | 1.609098 |
| Si21 | O85 | 1.646306 |
| Si21 | O86 | 1.629093 |
| Si21 | O84 | 1.617308 |
| Si21 | O65 | 1.595519 |
| Si22 | O80 | 1.654786 |
| Si22 | O88 | 1.619067 |
| Si22 | O36 | 1.612955 |
| Si22 | O87 | 1.610154 |
| Si23 | O89 | 1.641171 |
| Si23 | O82 | 1.634584 |
| Si23 | O28 | 1.618864 |
| Si23 | O77 | 1.600560 |
| Si24 | O92 | 1.628382 |
| Si24 | O60 | 1.621305 |
| Si24 | O90 | 1.619393 |
| Si24 | O85 | 1.610696 |
| Si25 | O93 | 1.636250 |
| Si25 | O79 | 1.634411 |
| Si25 | O76 | 1.631760 |
| Si25 | O56 | 1.593535 |
| Si26 | O91 | 1.646421 |
| Si26 | O88 | 1.631542 |
| Si26 | O66 | 1.612492 |
| Si26 | O93 | 1.599339 |
| O27 | H108 | 0.982423 |
| O30 | Al97 | 1.781825 |
| O31 | H109 | 0.964297 |
| O32 | H110 | 0.972314 |
| O33 | H111 | 0.967453 |
| O37 | H112 | 0.982748 |
| O38 | H113 | 0.978495 |
| O40 | H114 | 0.964724 |
| O42 | H115 | 0.965131 |
| O45 | H116 | 0.980531 |
| O46 | H117 | 0.964166 |
| O47 | H118 | 0.957138 |
| O49 | H119 | 0.972397 |
| O50 | H120 | 0.972558 |
| O52 | H121 | 0.961598 |
| O53 | H122 | 0.979137 |
| O56 | Al97 | 1.709683 |
| O62 | Ag99 | 2.208198 |
| O62 | Al98 | 1.772843 |
| O65 | Al97 | 1.714765 |
| O67 | Al98 | 1.681812 |
| O73 | Al98 | 1.703760 |
| O74 | Al97 | 1.713919 |
| O77 | H123 | 0.981739 |
| O78 | H124 | 0.975203 |
| O79 | H125 | 0.973446 |
| O80 | H126 | 0.957392 |
| O81 | H127 | 0.969240 |
| O82 | H128 | 0.957692 |
| O83 | H129 | 0.960532 |
| O84 | H130 | 0.968863 |
| O86 | H131 | 0.963461 |
| O87 | H132 | 0.976077 |
| O90 | H133 | 0.973685 |
| O91 | H134 | 0.968052 |
| O94 | Ag99 | 2.248168 |
| O94 | Al98 | 1.749008 |
| O95 | H135 | 0.980787 |
| Al98 | Ag99 | 2.656646 |
| Ag99 | O102 | 1.788677 |
| Ag99 | O101 | 1.784380 |
| Sn100 | O102 | 2.370339 |
| C103 | H107 | 1.109245 |
| C103 | H105 | 1.108204 |
| C103 | H106 | 1.107512 |
| C103 | H104 | 1.086923 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13835.22062723 | Eh |
| Nuclear Repulsion | 43971.85983888 | Eh |
| Electronic Energy | -57807.08046611 | Eh |
| One Electron Energy | -106832.78619853 | Eh |
| Two Electron Energy | 49025.70573242 | Eh |
| Potential Energy | -27383.25814017 | Eh |
| Kinetic Energy | 13548.03751293 | Eh |
| Virial Ratio | 2.02119740 | |
| Dispersion correction | -0.274724195 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 155.93998 | -160.27178 | -4.33179 |
| y | 79.70019 | -82.33537 | -2.63518 |
| z | 68.59837 | -65.55699 | 3.04138 |
| μ [Debye] | 15.02858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13835.22062723 | Eh |
| Nuclear Repulsion | 43971.85983888 | Eh |
| <S^2> | 0.758 | (expected value: 0.75) |
| Dispersion correction | -0.274724195 | Eh |
Report data
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