GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_rc1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303841 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2InO72Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.636736 |
| Si1 | O48 | 1.633916 |
| Si1 | O73 | 1.608215 |
| Si1 | O40 | 1.606719 |
| Si2 | O42 | 1.634197 |
| Si2 | O39 | 1.623698 |
| Si2 | O58 | 1.620675 |
| Si2 | O49 | 1.609826 |
| Si3 | O36 | 1.629113 |
| Si3 | O54 | 1.621811 |
| Si3 | O35 | 1.620008 |
| Si3 | O37 | 1.616116 |
| Si4 | O31 | 1.642600 |
| Si4 | O43 | 1.629471 |
| Si4 | O75 | 1.618061 |
| Si4 | O41 | 1.593905 |
| Si5 | O72 | 1.624864 |
| Si5 | O51 | 1.623334 |
| Si5 | O29 | 1.618119 |
| Si5 | O45 | 1.618063 |
| Si6 | O34 | 1.626738 |
| Si6 | O35 | 1.623410 |
| Si6 | O95 | 1.614295 |
| Si6 | O71 | 1.613701 |
| Si7 | O32 | 1.631987 |
| Si7 | O64 | 1.626349 |
| Si7 | O96 | 1.615303 |
| Si7 | O44 | 1.610539 |
| Si8 | O41 | 1.636364 |
| Si8 | O33 | 1.633659 |
| Si8 | O39 | 1.626118 |
| Si8 | O67 | 1.595149 |
| Si9 | O69 | 1.630934 |
| Si9 | O53 | 1.621799 |
| Si9 | O44 | 1.620815 |
| Si9 | O48 | 1.610240 |
| Si10 | O47 | 1.653150 |
| Si10 | O43 | 1.618805 |
| Si10 | O34 | 1.613424 |
| Si10 | O50 | 1.607567 |
| Si11 | O68 | 1.627129 |
| Si11 | O28 | 1.619489 |
| Si11 | O38 | 1.617708 |
| Si11 | O51 | 1.617590 |
| Si12 | O52 | 1.639987 |
| Si12 | O96 | 1.631011 |
| Si12 | O29 | 1.624129 |
| Si12 | O27 | 1.601138 |
| Si13 | O57 | 1.623428 |
| Si13 | O55 | 1.620769 |
| Si13 | O63 | 1.609867 |
| Si13 | O68 | 1.608944 |
| Si14 | O66 | 1.624012 |
| Si14 | O61 | 1.619976 |
| Si14 | O74 | 1.618529 |
| Si14 | O54 | 1.617361 |
| Si15 | O30 | 1.651088 |
| Si15 | O59 | 1.611538 |
| Si15 | O60 | 1.610472 |
| Si15 | O57 | 1.608308 |
| Si16 | O64 | 1.618538 |
| Si16 | O63 | 1.617643 |
| Si16 | O70 | 1.616124 |
| Si16 | O72 | 1.613686 |
| Si17 | O61 | 1.626631 |
| Si17 | O75 | 1.622214 |
| Si17 | O71 | 1.615203 |
| Si17 | O94 | 1.597686 |
| Si18 | O62 | 1.636237 |
| Si18 | O70 | 1.616854 |
| Si18 | O69 | 1.615617 |
| Si18 | O58 | 1.615155 |
| Si19 | O78 | 1.633055 |
| Si19 | O55 | 1.626719 |
| Si19 | O92 | 1.615129 |
| Si19 | O89 | 1.611252 |
| Si20 | O83 | 1.634044 |
| Si20 | O59 | 1.624179 |
| Si20 | O76 | 1.622040 |
| Si20 | O81 | 1.607566 |
| Si21 | O85 | 1.636728 |
| Si21 | O86 | 1.630072 |
| Si21 | O84 | 1.608604 |
| Si21 | O65 | 1.604275 |
| Si22 | O80 | 1.652798 |
| Si22 | O88 | 1.620810 |
| Si22 | O36 | 1.613626 |
| Si22 | O87 | 1.608708 |
| Si23 | O82 | 1.637442 |
| Si23 | O89 | 1.635562 |
| Si23 | O28 | 1.621957 |
| Si23 | O77 | 1.600688 |
| Si24 | O60 | 1.635086 |
| Si24 | O92 | 1.619518 |
| Si24 | O90 | 1.619400 |
| Si24 | O85 | 1.609232 |
| Si25 | O93 | 1.634237 |
| Si25 | O79 | 1.630928 |
| Si25 | O76 | 1.626944 |
| Si25 | O56 | 1.596252 |
| Si26 | O91 | 1.640296 |
| Si26 | O88 | 1.627220 |
| Si26 | O66 | 1.619795 |
| Si26 | O93 | 1.597012 |
| O27 | H108 | 0.979615 |
| O30 | In100 | 2.138002 |
| O30 | Al97 | 1.795777 |
| O31 | H109 | 0.965596 |
| O32 | H110 | 0.972383 |
| O33 | H111 | 0.969884 |
| O37 | H112 | 0.983221 |
| O38 | H113 | 0.978219 |
| O40 | H114 | 0.965284 |
| O42 | H115 | 0.961107 |
| O45 | H116 | 0.978699 |
| O46 | H117 | 0.967613 |
| O47 | H118 | 0.956649 |
| O49 | H119 | 0.970225 |
| O50 | H120 | 0.972749 |
| O52 | H121 | 0.960205 |
| O53 | H122 | 0.973997 |
| O56 | Al97 | 1.685428 |
| O62 | Ag99 | 2.101023 |
| O62 | Al98 | 1.784960 |
| O65 | Al97 | 1.689862 |
| O67 | Al98 | 1.687603 |
| O73 | Al98 | 1.701486 |
| O74 | Al97 | 1.745906 |
| O77 | H123 | 0.979217 |
| O78 | H124 | 0.972284 |
| O79 | H125 | 0.971225 |
| O80 | H126 | 0.958414 |
| O81 | H127 | 0.971923 |
| O82 | H128 | 0.959567 |
| O83 | H129 | 0.962664 |
| O84 | H130 | 0.963097 |
| O86 | H131 | 0.959610 |
| O87 | H132 | 0.976975 |
| O90 | H133 | 0.973231 |
| O91 | H134 | 0.964937 |
| O94 | Al98 | 1.736909 |
| O95 | H135 | 0.980419 |
| Al97 | In100 | 2.815231 |
| Al98 | Ag99 | 2.684745 |
| Ag99 | In100 | 2.913621 |
| Ag99 | O102 | 1.826540 |
| Ag99 | O101 | 1.819051 |
| In100 | O101 | 2.032466 |
| In100 | O102 | 2.010354 |
| C103 | H107 | 1.095101 |
| C103 | H104 | 1.092713 |
| C103 | H105 | 1.088458 |
| C103 | H106 | 1.086344 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13811.09600275 | Eh |
| Nuclear Repulsion | 43997.86804414 | Eh |
| Electronic Energy | -57808.96404689 | Eh |
| One Electron Energy | -106842.50163086 | Eh |
| Two Electron Energy | 49033.53758398 | Eh |
| Potential Energy | -27350.45438352 | Eh |
| Kinetic Energy | 13539.35838077 | Eh |
| Virial Ratio | 2.02007020 | |
| Dispersion correction | -0.274448743 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 96.77114 | -99.33255 | -2.56141 |
| y | 38.82015 | -42.27783 | -3.45767 |
| z | 91.74209 | -89.32528 | 2.41681 |
| μ [Debye] | 12.54457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13811.09600275 | Eh |
| Nuclear Repulsion | 43997.86804414 | Eh |
| Dispersion correction | -0.274448743 | Eh |
Report data
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