GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crga_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303632 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CrGaO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643246 |
| Si1 | O46 | 1.636185 |
| Si1 | O40 | 1.610170 |
| Si1 | O73 | 1.594168 |
| Si2 | O42 | 1.634074 |
| Si2 | O58 | 1.627496 |
| Si2 | O39 | 1.617479 |
| Si2 | O49 | 1.613108 |
| Si3 | O36 | 1.627646 |
| Si3 | O54 | 1.621889 |
| Si3 | O35 | 1.620386 |
| Si3 | O37 | 1.615555 |
| Si4 | O31 | 1.642116 |
| Si4 | O43 | 1.630323 |
| Si4 | O75 | 1.619155 |
| Si4 | O41 | 1.592085 |
| Si5 | O72 | 1.645663 |
| Si5 | O45 | 1.624470 |
| Si5 | O29 | 1.619959 |
| Si5 | O51 | 1.619513 |
| Si6 | O34 | 1.630567 |
| Si6 | O71 | 1.626063 |
| Si6 | O35 | 1.623994 |
| Si6 | O95 | 1.619084 |
| Si7 | O64 | 1.634163 |
| Si7 | O32 | 1.627623 |
| Si7 | O96 | 1.615363 |
| Si7 | O44 | 1.606709 |
| Si8 | O41 | 1.644247 |
| Si8 | O39 | 1.633046 |
| Si8 | O33 | 1.632838 |
| Si8 | O67 | 1.586218 |
| Si9 | O69 | 1.642244 |
| Si9 | O44 | 1.624181 |
| Si9 | O53 | 1.621493 |
| Si9 | O48 | 1.597537 |
| Si10 | O47 | 1.655724 |
| Si10 | O43 | 1.621033 |
| Si10 | O34 | 1.615781 |
| Si10 | O50 | 1.609659 |
| Si11 | O68 | 1.628259 |
| Si11 | O51 | 1.622159 |
| Si11 | O38 | 1.619569 |
| Si11 | O28 | 1.616965 |
| Si12 | O52 | 1.641678 |
| Si12 | O96 | 1.631082 |
| Si12 | O29 | 1.629791 |
| Si12 | O27 | 1.602810 |
| Si13 | O63 | 1.635464 |
| Si13 | O55 | 1.613683 |
| Si13 | O57 | 1.612377 |
| Si13 | O68 | 1.611092 |
| Si14 | O61 | 1.631047 |
| Si14 | O66 | 1.618177 |
| Si14 | O54 | 1.612649 |
| Si14 | O74 | 1.599279 |
| Si15 | O30 | 1.632224 |
| Si15 | O57 | 1.624597 |
| Si15 | O59 | 1.617419 |
| Si15 | O60 | 1.606542 |
| Si16 | O63 | 1.632872 |
| Si16 | O70 | 1.631612 |
| Si16 | O72 | 1.617116 |
| Si16 | O64 | 1.614819 |
| Si17 | O61 | 1.627402 |
| Si17 | O75 | 1.622877 |
| Si17 | O71 | 1.621698 |
| Si17 | O94 | 1.601470 |
| Si18 | O70 | 1.650992 |
| Si18 | O58 | 1.621920 |
| Si18 | O69 | 1.606204 |
| Si18 | O62 | 1.602546 |
| Si19 | O55 | 1.632377 |
| Si19 | O78 | 1.631019 |
| Si19 | O89 | 1.616898 |
| Si19 | O92 | 1.607839 |
| Si20 | O83 | 1.634545 |
| Si20 | O76 | 1.623281 |
| Si20 | O59 | 1.619501 |
| Si20 | O81 | 1.610820 |
| Si21 | O85 | 1.641415 |
| Si21 | O86 | 1.635333 |
| Si21 | O84 | 1.607578 |
| Si21 | O65 | 1.595789 |
| Si22 | O80 | 1.653351 |
| Si22 | O88 | 1.620167 |
| Si22 | O36 | 1.614384 |
| Si22 | O87 | 1.608177 |
| Si23 | O82 | 1.639733 |
| Si23 | O89 | 1.630038 |
| Si23 | O28 | 1.628044 |
| Si23 | O77 | 1.602744 |
| Si24 | O60 | 1.636329 |
| Si24 | O92 | 1.625188 |
| Si24 | O90 | 1.623753 |
| Si24 | O85 | 1.602003 |
| Si25 | O93 | 1.641775 |
| Si25 | O79 | 1.631863 |
| Si25 | O76 | 1.628854 |
| Si25 | O56 | 1.589061 |
| Si26 | O91 | 1.642097 |
| Si26 | O88 | 1.629143 |
| Si26 | O66 | 1.618925 |
| Si26 | O93 | 1.590847 |
| O27 | H101 | 0.987122 |
| O30 | Ga100 | 2.243910 |
| O30 | Al97 | 1.784073 |
| O31 | H102 | 0.962988 |
| O32 | H103 | 0.969040 |
| O33 | H104 | 0.971019 |
| O37 | H105 | 0.984702 |
| O38 | H106 | 0.981769 |
| O40 | H107 | 0.969096 |
| O42 | H108 | 0.962886 |
| O45 | H109 | 0.990656 |
| O46 | H110 | 0.960000 |
| O47 | H111 | 0.959997 |
| O49 | H112 | 0.972245 |
| O50 | H113 | 0.979887 |
| O52 | H114 | 0.965563 |
| O53 | H115 | 0.973153 |
| O56 | Al97 | 1.705826 |
| O62 | Cr99 | 2.082527 |
| O62 | Al98 | 1.739075 |
| O65 | Al97 | 1.684109 |
| O67 | Al98 | 1.723667 |
| O73 | Al98 | 1.693691 |
| O74 | Al97 | 1.749166 |
| O77 | H116 | 0.985922 |
| O78 | H117 | 0.973233 |
| O79 | H118 | 0.970446 |
| O80 | H119 | 0.957385 |
| O81 | H120 | 0.969838 |
| O82 | H121 | 0.960373 |
| O83 | H122 | 0.962552 |
| O84 | H123 | 0.963872 |
| O86 | H124 | 0.959049 |
| O87 | H125 | 0.976109 |
| O90 | H126 | 0.976758 |
| O91 | H127 | 0.963707 |
| O94 | Al98 | 1.758616 |
| O95 | H128 | 0.991575 |
| Cr99 | Ga100 | 2.387446 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16251.92053270 | Eh |
| Nuclear Repulsion | 43223.74380498 | Eh |
| Electronic Energy | -59475.66433768 | Eh |
| One Electron Energy | -108562.14488738 | Eh |
| Two Electron Energy | 49086.48054970 | Eh |
| Potential Energy | -32435.71101624 | Eh |
| Kinetic Energy | 16183.79048354 | Eh |
| Virial Ratio | 2.00420977 | |
| Dispersion correction | -0.257408292 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.72955 | -3.87941 | -3.14986 |
| y | 0.52540 | -1.38649 | -0.86109 |
| z | 7.40599 | -4.51145 | 2.89454 |
| μ [Debye] | 11.09152 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16251.9205327 | Eh |
| Nuclear Repulsion | 43223.74380498 | Eh |
| <S^2> | 4.218 | (expected value: 3.75) |
| Dispersion correction | -0.257408292 | Eh |
Report data
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