GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_rc2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303840 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2InO71Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.632493 |
| Si1 | O48 | 1.631780 |
| Si1 | O40 | 1.616813 |
| Si1 | O73 | 1.614159 |
| Si2 | O42 | 1.638404 |
| Si2 | O39 | 1.626685 |
| Si2 | O58 | 1.617243 |
| Si2 | O49 | 1.611409 |
| Si3 | O36 | 1.627569 |
| Si3 | O35 | 1.625563 |
| Si3 | O37 | 1.619303 |
| Si3 | O54 | 1.613465 |
| Si4 | O31 | 1.643909 |
| Si4 | O43 | 1.628973 |
| Si4 | O75 | 1.615025 |
| Si4 | O41 | 1.594939 |
| Si5 | O72 | 1.628697 |
| Si5 | O45 | 1.619768 |
| Si5 | O29 | 1.618939 |
| Si5 | O51 | 1.618931 |
| Si6 | O34 | 1.628913 |
| Si6 | O95 | 1.619598 |
| Si6 | O35 | 1.619032 |
| Si6 | O71 | 1.614589 |
| Si7 | O32 | 1.634000 |
| Si7 | O64 | 1.629012 |
| Si7 | O96 | 1.614027 |
| Si7 | O44 | 1.612369 |
| Si8 | O41 | 1.636489 |
| Si8 | O33 | 1.633123 |
| Si8 | O39 | 1.626321 |
| Si8 | O67 | 1.595423 |
| Si9 | O69 | 1.624303 |
| Si9 | O53 | 1.623402 |
| Si9 | O44 | 1.622978 |
| Si9 | O48 | 1.615946 |
| Si10 | O47 | 1.653132 |
| Si10 | O43 | 1.620078 |
| Si10 | O34 | 1.612078 |
| Si10 | O50 | 1.609174 |
| Si11 | O68 | 1.624862 |
| Si11 | O51 | 1.622344 |
| Si11 | O38 | 1.618808 |
| Si11 | O28 | 1.616758 |
| Si12 | O52 | 1.639283 |
| Si12 | O96 | 1.633552 |
| Si12 | O29 | 1.623596 |
| Si12 | O27 | 1.602291 |
| Si13 | O63 | 1.640327 |
| Si13 | O55 | 1.615342 |
| Si13 | O68 | 1.610713 |
| Si13 | O57 | 1.607891 |
| Si14 | O61 | 1.634372 |
| Si14 | O66 | 1.624903 |
| Si14 | O54 | 1.623591 |
| Si14 | O74 | 1.585872 |
| Si15 | O57 | 1.635684 |
| Si15 | O59 | 1.623134 |
| Si15 | O60 | 1.613595 |
| Si15 | O30 | 1.610515 |
| Si16 | O63 | 1.631464 |
| Si16 | O64 | 1.618099 |
| Si16 | O70 | 1.614832 |
| Si16 | O72 | 1.609789 |
| Si17 | O75 | 1.621532 |
| Si17 | O61 | 1.621467 |
| Si17 | O71 | 1.618777 |
| Si17 | O94 | 1.595604 |
| Si18 | O70 | 1.626428 |
| Si18 | O58 | 1.622988 |
| Si18 | O62 | 1.619870 |
| Si18 | O69 | 1.617144 |
| Si19 | O78 | 1.634960 |
| Si19 | O55 | 1.632028 |
| Si19 | O89 | 1.616236 |
| Si19 | O92 | 1.605361 |
| Si20 | O83 | 1.638327 |
| Si20 | O76 | 1.623617 |
| Si20 | O59 | 1.615721 |
| Si20 | O81 | 1.613812 |
| Si21 | O85 | 1.643627 |
| Si21 | O86 | 1.633960 |
| Si21 | O84 | 1.615018 |
| Si21 | O65 | 1.591261 |
| Si22 | O80 | 1.655965 |
| Si22 | O88 | 1.616866 |
| Si22 | O36 | 1.613982 |
| Si22 | O87 | 1.610296 |
| Si23 | O82 | 1.640424 |
| Si23 | O89 | 1.629930 |
| Si23 | O28 | 1.624709 |
| Si23 | O77 | 1.602041 |
| Si24 | O92 | 1.630454 |
| Si24 | O60 | 1.626940 |
| Si24 | O90 | 1.624956 |
| Si24 | O85 | 1.605682 |
| Si25 | O93 | 1.646424 |
| Si25 | O79 | 1.635353 |
| Si25 | O76 | 1.630069 |
| Si25 | O56 | 1.587158 |
| Si26 | O91 | 1.646070 |
| Si26 | O88 | 1.632971 |
| Si26 | O66 | 1.616977 |
| Si26 | O93 | 1.593151 |
| O27 | H107 | 0.982856 |
| O30 | Al97 | 1.756727 |
| O31 | H108 | 0.966334 |
| O32 | H109 | 0.974043 |
| O33 | H110 | 0.971308 |
| O37 | H111 | 0.983013 |
| O38 | H112 | 0.979003 |
| O40 | H113 | 0.969102 |
| O42 | H114 | 0.967256 |
| O45 | H115 | 0.980510 |
| O46 | H116 | 0.967695 |
| O47 | H117 | 0.957534 |
| O49 | H118 | 0.972974 |
| O50 | H119 | 0.974100 |
| O52 | H120 | 0.961147 |
| O53 | H121 | 0.980046 |
| O56 | Al97 | 1.719146 |
| O62 | Al98 | 1.755645 |
| O65 | Al97 | 1.701833 |
| O67 | Al98 | 1.693423 |
| O73 | Al98 | 1.739122 |
| O74 | Al97 | 1.742380 |
| O77 | H122 | 0.982067 |
| O78 | H123 | 0.973286 |
| O79 | H124 | 0.975431 |
| O80 | H125 | 0.957849 |
| O81 | H126 | 0.971994 |
| O82 | H127 | 0.960362 |
| O83 | H128 | 0.965343 |
| O84 | H129 | 0.966102 |
| O86 | H130 | 0.960743 |
| O87 | H131 | 0.977842 |
| O90 | H132 | 0.979155 |
| O91 | H133 | 0.965816 |
| O94 | Al98 | 1.733368 |
| O95 | H134 | 0.982695 |
| Al98 | Ag99 | 2.710858 |
| O101 | C102 | 1.442909 |
| O101 | H104 | 0.977409 |
| C102 | H106 | 1.091248 |
| C102 | H103 | 1.090632 |
| C102 | H105 | 1.089371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13736.18355759 | Eh |
| Nuclear Repulsion | 43274.28090466 | Eh |
| Electronic Energy | -57010.46446226 | Eh |
| One Electron Energy | -105299.72581484 | Eh |
| Two Electron Energy | 48289.26135259 | Eh |
| Potential Energy | -27200.68390775 | Eh |
| Kinetic Energy | 13464.50035015 | Eh |
| Virial Ratio | 2.02017774 | |
| Dispersion correction | -0.277299155 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 117.24558 | -122.00544 | -4.75986 |
| y | -58.35024 | 57.04538 | -1.30486 |
| z | 88.44369 | -85.98621 | 2.45749 |
| μ [Debye] | 14.01409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13736.18355759 | Eh |
| Nuclear Repulsion | 43274.28090466 | Eh |
| Dispersion correction | -0.277299155 | Eh |
Report data
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