GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303846 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2InO70Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.629955 |
| Si1 | O48 | 1.622989 |
| Si1 | O40 | 1.618697 |
| Si1 | O73 | 1.614398 |
| Si2 | O42 | 1.638131 |
| Si2 | O39 | 1.626866 |
| Si2 | O58 | 1.615642 |
| Si2 | O49 | 1.611098 |
| Si3 | O36 | 1.627282 |
| Si3 | O35 | 1.626490 |
| Si3 | O37 | 1.615460 |
| Si3 | O54 | 1.613090 |
| Si4 | O31 | 1.641854 |
| Si4 | O43 | 1.628235 |
| Si4 | O75 | 1.616103 |
| Si4 | O41 | 1.592413 |
| Si5 | O72 | 1.627592 |
| Si5 | O45 | 1.619917 |
| Si5 | O51 | 1.619908 |
| Si5 | O29 | 1.617923 |
| Si6 | O34 | 1.627161 |
| Si6 | O71 | 1.620424 |
| Si6 | O35 | 1.617467 |
| Si6 | O95 | 1.616610 |
| Si7 | O32 | 1.631288 |
| Si7 | O64 | 1.628534 |
| Si7 | O96 | 1.614338 |
| Si7 | O44 | 1.614280 |
| Si8 | O41 | 1.640997 |
| Si8 | O33 | 1.632000 |
| Si8 | O39 | 1.624725 |
| Si8 | O67 | 1.591814 |
| Si9 | O53 | 1.622584 |
| Si9 | O69 | 1.622557 |
| Si9 | O48 | 1.622327 |
| Si9 | O44 | 1.619270 |
| Si10 | O47 | 1.652550 |
| Si10 | O43 | 1.619852 |
| Si10 | O34 | 1.612584 |
| Si10 | O50 | 1.607572 |
| Si11 | O68 | 1.625368 |
| Si11 | O51 | 1.621535 |
| Si11 | O38 | 1.618976 |
| Si11 | O28 | 1.616199 |
| Si12 | O52 | 1.639131 |
| Si12 | O96 | 1.632635 |
| Si12 | O29 | 1.623761 |
| Si12 | O27 | 1.601998 |
| Si13 | O63 | 1.639570 |
| Si13 | O55 | 1.616032 |
| Si13 | O57 | 1.611642 |
| Si13 | O68 | 1.609451 |
| Si14 | O61 | 1.631003 |
| Si14 | O66 | 1.625412 |
| Si14 | O54 | 1.619128 |
| Si14 | O74 | 1.583425 |
| Si15 | O57 | 1.626036 |
| Si15 | O59 | 1.623685 |
| Si15 | O30 | 1.617650 |
| Si15 | O60 | 1.615525 |
| Si16 | O63 | 1.635796 |
| Si16 | O64 | 1.617864 |
| Si16 | O70 | 1.612820 |
| Si16 | O72 | 1.609467 |
| Si17 | O71 | 1.621660 |
| Si17 | O61 | 1.617761 |
| Si17 | O75 | 1.616191 |
| Si17 | O94 | 1.599424 |
| Si18 | O70 | 1.623910 |
| Si18 | O58 | 1.622896 |
| Si18 | O69 | 1.618783 |
| Si18 | O62 | 1.617607 |
| Si19 | O78 | 1.631551 |
| Si19 | O55 | 1.630217 |
| Si19 | O89 | 1.615447 |
| Si19 | O92 | 1.609497 |
| Si20 | O83 | 1.636805 |
| Si20 | O76 | 1.626803 |
| Si20 | O59 | 1.616206 |
| Si20 | O81 | 1.611266 |
| Si21 | O85 | 1.636461 |
| Si21 | O86 | 1.634249 |
| Si21 | O84 | 1.605669 |
| Si21 | O65 | 1.602037 |
| Si22 | O80 | 1.654491 |
| Si22 | O88 | 1.618259 |
| Si22 | O36 | 1.613484 |
| Si22 | O87 | 1.608546 |
| Si23 | O82 | 1.639554 |
| Si23 | O89 | 1.629696 |
| Si23 | O28 | 1.624317 |
| Si23 | O77 | 1.601570 |
| Si24 | O60 | 1.626829 |
| Si24 | O90 | 1.623832 |
| Si24 | O92 | 1.623454 |
| Si24 | O85 | 1.611293 |
| Si25 | O93 | 1.641295 |
| Si25 | O79 | 1.633097 |
| Si25 | O76 | 1.628254 |
| Si25 | O56 | 1.591067 |
| Si26 | O91 | 1.645180 |
| Si26 | O88 | 1.631022 |
| Si26 | O66 | 1.615583 |
| Si26 | O93 | 1.594691 |
| O27 | H101 | 0.982159 |
| O30 | Al97 | 1.752032 |
| O31 | H102 | 0.966139 |
| O32 | H103 | 0.973799 |
| O33 | H104 | 0.972317 |
| O37 | H105 | 0.982805 |
| O38 | H106 | 0.978898 |
| O40 | H107 | 0.971033 |
| O42 | H108 | 0.967011 |
| O45 | H109 | 0.980391 |
| O46 | H110 | 0.962130 |
| O47 | H111 | 0.957607 |
| O49 | H112 | 0.972129 |
| O50 | H113 | 0.973681 |
| O52 | H114 | 0.961274 |
| O53 | H115 | 0.979860 |
| O56 | Al97 | 1.723011 |
| O62 | Al98 | 1.740831 |
| O65 | Al97 | 1.708932 |
| O67 | Al98 | 1.709887 |
| O73 | Al98 | 1.724059 |
| O74 | Al97 | 1.719860 |
| O77 | H116 | 0.981135 |
| O78 | H117 | 0.973033 |
| O79 | H118 | 0.975144 |
| O80 | H119 | 0.957034 |
| O81 | H120 | 0.970793 |
| O82 | H121 | 0.960380 |
| O83 | H122 | 0.965621 |
| O84 | H123 | 0.965639 |
| O86 | H124 | 0.960697 |
| O87 | H125 | 0.975291 |
| O90 | H126 | 0.978784 |
| O91 | H127 | 0.965640 |
| O94 | Al98 | 1.730637 |
| O95 | H128 | 0.981728 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13620.54383527 | Eh |
| Nuclear Repulsion | 41538.46307772 | Eh |
| Electronic Energy | -55159.00691300 | Eh |
| One Electron Energy | -101677.23844855 | Eh |
| Two Electron Energy | 46518.23153555 | Eh |
| Potential Energy | -26970.44529183 | Eh |
| Kinetic Energy | 13349.90145656 | Eh |
| Virial Ratio | 2.02027299 | |
| Dispersion correction | -0.261405698 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 181.02672 | -184.87190 | -3.84519 |
| y | -58.04916 | 56.49320 | -1.55596 |
| z | 210.99510 | -208.40573 | 2.58937 |
| μ [Debye] | 12.42919 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13620.54383527 | Eh |
| Nuclear Repulsion | 41538.46307772 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Dispersion correction | -0.261405698 | Eh |
Report data
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