GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa0_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303830 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2Cd2O72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638307 |
| Si1 | O46 | 1.634256 |
| Si1 | O40 | 1.608481 |
| Si1 | O73 | 1.599420 |
| Si2 | O42 | 1.632992 |
| Si2 | O58 | 1.626525 |
| Si2 | O39 | 1.619654 |
| Si2 | O49 | 1.609639 |
| Si3 | O36 | 1.627268 |
| Si3 | O35 | 1.622087 |
| Si3 | O54 | 1.621943 |
| Si3 | O37 | 1.616757 |
| Si4 | O31 | 1.640546 |
| Si4 | O43 | 1.629102 |
| Si4 | O75 | 1.620665 |
| Si4 | O41 | 1.593550 |
| Si5 | O72 | 1.635366 |
| Si5 | O51 | 1.620272 |
| Si5 | O45 | 1.620254 |
| Si5 | O29 | 1.618323 |
| Si6 | O34 | 1.627466 |
| Si6 | O35 | 1.622361 |
| Si6 | O71 | 1.622078 |
| Si6 | O95 | 1.616978 |
| Si7 | O64 | 1.632560 |
| Si7 | O32 | 1.627607 |
| Si7 | O96 | 1.614836 |
| Si7 | O44 | 1.608593 |
| Si8 | O41 | 1.639018 |
| Si8 | O33 | 1.632372 |
| Si8 | O39 | 1.629657 |
| Si8 | O67 | 1.591362 |
| Si9 | O69 | 1.639589 |
| Si9 | O44 | 1.621182 |
| Si9 | O53 | 1.620861 |
| Si9 | O48 | 1.601899 |
| Si10 | O47 | 1.653815 |
| Si10 | O43 | 1.620009 |
| Si10 | O34 | 1.615080 |
| Si10 | O50 | 1.608355 |
| Si11 | O68 | 1.635203 |
| Si11 | O51 | 1.620478 |
| Si11 | O38 | 1.620265 |
| Si11 | O28 | 1.618316 |
| Si12 | O52 | 1.639920 |
| Si12 | O96 | 1.630806 |
| Si12 | O29 | 1.627920 |
| Si12 | O27 | 1.601958 |
| Si13 | O63 | 1.631137 |
| Si13 | O57 | 1.624123 |
| Si13 | O68 | 1.612839 |
| Si13 | O55 | 1.612165 |
| Si14 | O61 | 1.628474 |
| Si14 | O66 | 1.620099 |
| Si14 | O54 | 1.617578 |
| Si14 | O74 | 1.606431 |
| Si15 | O57 | 1.634032 |
| Si15 | O30 | 1.630240 |
| Si15 | O59 | 1.615836 |
| Si15 | O60 | 1.605763 |
| Si16 | O63 | 1.631012 |
| Si16 | O70 | 1.624498 |
| Si16 | O72 | 1.612614 |
| Si16 | O64 | 1.612174 |
| Si17 | O61 | 1.628501 |
| Si17 | O75 | 1.620330 |
| Si17 | O71 | 1.618213 |
| Si17 | O94 | 1.606029 |
| Si18 | O70 | 1.634353 |
| Si18 | O62 | 1.630213 |
| Si18 | O58 | 1.615467 |
| Si18 | O69 | 1.605652 |
| Si19 | O55 | 1.632571 |
| Si19 | O78 | 1.627691 |
| Si19 | O89 | 1.614938 |
| Si19 | O92 | 1.608629 |
| Si20 | O83 | 1.633085 |
| Si20 | O59 | 1.626303 |
| Si20 | O76 | 1.619903 |
| Si20 | O81 | 1.609647 |
| Si21 | O85 | 1.638052 |
| Si21 | O86 | 1.634213 |
| Si21 | O84 | 1.608432 |
| Si21 | O65 | 1.599474 |
| Si22 | O80 | 1.653682 |
| Si22 | O88 | 1.619980 |
| Si22 | O36 | 1.614997 |
| Si22 | O87 | 1.608230 |
| Si23 | O82 | 1.639971 |
| Si23 | O89 | 1.630753 |
| Si23 | O28 | 1.627981 |
| Si23 | O77 | 1.602001 |
| Si24 | O60 | 1.639321 |
| Si24 | O92 | 1.621319 |
| Si24 | O90 | 1.620916 |
| Si24 | O85 | 1.602008 |
| Si25 | O93 | 1.639130 |
| Si25 | O79 | 1.632315 |
| Si25 | O76 | 1.629432 |
| Si25 | O56 | 1.591404 |
| Si26 | O91 | 1.640488 |
| Si26 | O88 | 1.629022 |
| Si26 | O66 | 1.620712 |
| Si26 | O93 | 1.593360 |
| O27 | H108 | 0.984850 |
| O30 | Cd100 | 2.052297 |
| O30 | Al97 | 1.767871 |
| O31 | H109 | 0.963710 |
| O32 | H110 | 0.970184 |
| O33 | H111 | 0.970736 |
| O37 | H112 | 0.986076 |
| O38 | H113 | 0.984103 |
| O40 | H114 | 0.964762 |
| O42 | H115 | 0.961081 |
| O45 | H116 | 0.984070 |
| O46 | H117 | 0.961341 |
| O47 | H118 | 0.958647 |
| O49 | H119 | 0.970332 |
| O50 | H120 | 0.977457 |
| O52 | H121 | 0.962502 |
| O53 | H122 | 0.973417 |
| O56 | Al97 | 1.701603 |
| O62 | Cd99 | 2.049854 |
| O62 | Al98 | 1.767605 |
| O65 | Al97 | 1.686778 |
| O67 | Al98 | 1.701766 |
| O73 | Al98 | 1.687297 |
| O74 | Cd100 | 2.379414 |
| O74 | Al97 | 1.753817 |
| O77 | H123 | 0.984972 |
| O78 | H124 | 0.970267 |
| O79 | H125 | 0.970645 |
| O80 | H126 | 0.958493 |
| O81 | H127 | 0.970345 |
| O82 | H128 | 0.962505 |
| O83 | H129 | 0.961221 |
| O84 | H130 | 0.964612 |
| O86 | H131 | 0.961216 |
| O87 | H132 | 0.977203 |
| O90 | H133 | 0.973590 |
| O91 | H134 | 0.963656 |
| O94 | Cd99 | 2.393260 |
| O94 | Al98 | 1.753623 |
| O95 | H135 | 0.986431 |
| Al97 | Cd100 | 2.786609 |
| Al98 | Cd99 | 2.791065 |
| Cd99 | Cd100 | 2.790572 |
| Cd99 | O101 | 2.092894 |
| Cd99 | O102 | 2.074024 |
| Cd100 | O101 | 2.095087 |
| Cd100 | O102 | 2.073302 |
| O101 | C103 | 1.441988 |
| O102 | H105 | 0.970323 |
| C103 | H107 | 1.098365 |
| C103 | H104 | 1.098306 |
| C103 | H106 | 1.097412 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13809.58753365 | Eh |
| Nuclear Repulsion | 44159.20733727 | Eh |
| Electronic Energy | -57968.79487092 | Eh |
| One Electron Energy | -107164.39629319 | Eh |
| Two Electron Energy | 49195.60142227 | Eh |
| Potential Energy | -27348.56736018 | Eh |
| Kinetic Energy | 13538.97982653 | Eh |
| Virial Ratio | 2.01998730 | |
| Dispersion correction | -0.276529994 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.61569 | -15.74052 | -3.12483 |
| y | 6.86062 | -8.65581 | -1.79519 |
| z | 47.33284 | -44.62310 | 2.70975 |
| μ [Debye] | 11.46066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13809.58753365 | Eh |
| Nuclear Repulsion | 44159.20733727 | Eh |
| Dispersion correction | -0.276529994 | Eh |
Report data
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