GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crcd_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303643 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCrO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638653 |
| Si1 | O46 | 1.635293 |
| Si1 | O40 | 1.604477 |
| Si1 | O73 | 1.597927 |
| Si2 | O42 | 1.635338 |
| Si2 | O39 | 1.628056 |
| Si2 | O58 | 1.622362 |
| Si2 | O49 | 1.608724 |
| Si3 | O35 | 1.630804 |
| Si3 | O36 | 1.624796 |
| Si3 | O54 | 1.619009 |
| Si3 | O37 | 1.616893 |
| Si4 | O31 | 1.639006 |
| Si4 | O43 | 1.624600 |
| Si4 | O75 | 1.622460 |
| Si4 | O41 | 1.590399 |
| Si5 | O72 | 1.631407 |
| Si5 | O51 | 1.619774 |
| Si5 | O45 | 1.618855 |
| Si5 | O29 | 1.616361 |
| Si6 | O34 | 1.622845 |
| Si6 | O71 | 1.621771 |
| Si6 | O35 | 1.613947 |
| Si6 | O95 | 1.612279 |
| Si7 | O64 | 1.632665 |
| Si7 | O32 | 1.631256 |
| Si7 | O96 | 1.615510 |
| Si7 | O44 | 1.611616 |
| Si8 | O41 | 1.643130 |
| Si8 | O33 | 1.629446 |
| Si8 | O39 | 1.626998 |
| Si8 | O67 | 1.590975 |
| Si9 | O69 | 1.639200 |
| Si9 | O53 | 1.623983 |
| Si9 | O44 | 1.623134 |
| Si9 | O48 | 1.603486 |
| Si10 | O47 | 1.649610 |
| Si10 | O43 | 1.620832 |
| Si10 | O34 | 1.612219 |
| Si10 | O50 | 1.605821 |
| Si11 | O68 | 1.627571 |
| Si11 | O51 | 1.620883 |
| Si11 | O38 | 1.617244 |
| Si11 | O28 | 1.614324 |
| Si12 | O52 | 1.638831 |
| Si12 | O96 | 1.631222 |
| Si12 | O29 | 1.625983 |
| Si12 | O27 | 1.601701 |
| Si13 | O63 | 1.643844 |
| Si13 | O55 | 1.618873 |
| Si13 | O57 | 1.610747 |
| Si13 | O68 | 1.604821 |
| Si14 | O61 | 1.664417 |
| Si14 | O66 | 1.624196 |
| Si14 | O54 | 1.623189 |
| Si14 | O74 | 1.577841 |
| Si15 | O57 | 1.639315 |
| Si15 | O59 | 1.618459 |
| Si15 | O60 | 1.612783 |
| Si15 | O30 | 1.608521 |
| Si16 | O63 | 1.628003 |
| Si16 | O70 | 1.623108 |
| Si16 | O64 | 1.616313 |
| Si16 | O72 | 1.608257 |
| Si17 | O61 | 1.650330 |
| Si17 | O75 | 1.618422 |
| Si17 | O94 | 1.601928 |
| Si17 | O71 | 1.600442 |
| Si18 | O62 | 1.647139 |
| Si18 | O58 | 1.622686 |
| Si18 | O70 | 1.619275 |
| Si18 | O69 | 1.605359 |
| Si19 | O55 | 1.635783 |
| Si19 | O78 | 1.631097 |
| Si19 | O89 | 1.615377 |
| Si19 | O92 | 1.603738 |
| Si20 | O83 | 1.635065 |
| Si20 | O76 | 1.621592 |
| Si20 | O59 | 1.616703 |
| Si20 | O81 | 1.612313 |
| Si21 | O85 | 1.644721 |
| Si21 | O86 | 1.638678 |
| Si21 | O84 | 1.610468 |
| Si21 | O65 | 1.594415 |
| Si22 | O80 | 1.656503 |
| Si22 | O88 | 1.616614 |
| Si22 | O36 | 1.616206 |
| Si22 | O87 | 1.608790 |
| Si23 | O82 | 1.638967 |
| Si23 | O89 | 1.627966 |
| Si23 | O28 | 1.626391 |
| Si23 | O77 | 1.601191 |
| Si24 | O60 | 1.631760 |
| Si24 | O92 | 1.630279 |
| Si24 | O90 | 1.623698 |
| Si24 | O85 | 1.601425 |
| Si25 | O93 | 1.650742 |
| Si25 | O79 | 1.635720 |
| Si25 | O76 | 1.629420 |
| Si25 | O56 | 1.584905 |
| Si26 | O91 | 1.645013 |
| Si26 | O88 | 1.633148 |
| Si26 | O66 | 1.625373 |
| Si26 | O93 | 1.589278 |
| O27 | H101 | 0.982260 |
| O30 | Cd100 | 2.481535 |
| O30 | Al97 | 1.751029 |
| O31 | H102 | 0.963338 |
| O32 | H103 | 0.975476 |
| O33 | H104 | 0.972918 |
| O37 | H105 | 0.987220 |
| O38 | H106 | 0.978302 |
| O40 | H107 | 0.961503 |
| O42 | H108 | 0.968244 |
| O45 | H109 | 0.979655 |
| O46 | H110 | 0.960599 |
| O47 | H111 | 0.956228 |
| O49 | H112 | 0.971637 |
| O50 | H113 | 0.971038 |
| O52 | H114 | 0.961426 |
| O53 | H115 | 0.981412 |
| O56 | Al97 | 1.722217 |
| O62 | Cr99 | 2.028740 |
| O62 | Al98 | 1.810048 |
| O65 | Al97 | 1.699594 |
| O67 | Al98 | 1.708148 |
| O73 | Al98 | 1.674763 |
| O74 | Al97 | 1.744938 |
| O77 | H116 | 0.981412 |
| O78 | H117 | 0.971875 |
| O79 | H118 | 0.976263 |
| O80 | H119 | 0.959001 |
| O81 | H120 | 0.968589 |
| O82 | H121 | 0.959650 |
| O83 | H122 | 0.961285 |
| O84 | H123 | 0.965910 |
| O86 | H124 | 0.965264 |
| O87 | H125 | 0.978597 |
| O90 | H126 | 0.975443 |
| O91 | H127 | 0.965056 |
| O94 | Al98 | 1.751440 |
| O95 | H128 | 0.979114 |
| Al98 | Cr99 | 2.703759 |
| Cr99 | Cd100 | 2.493798 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14495.25296715 | Eh |
| Nuclear Repulsion | 42146.84611953 | Eh |
| Electronic Energy | -56642.09908669 | Eh |
| One Electron Energy | -104025.41668834 | Eh |
| Two Electron Energy | 47383.31760165 | Eh |
| Potential Energy | -28821.75620330 | Eh |
| Kinetic Energy | 14326.50323615 | Eh |
| Virial Ratio | 2.01177885 | |
| Dispersion correction | -0.259840046 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.23309 | -33.70631 | -3.47322 |
| y | 73.89403 | -74.09546 | -0.20143 |
| z | -0.77452 | 3.09438 | 2.31986 |
| μ [Debye] | 10.62871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -14495.25296715 | Eh |
| Nuclear Repulsion | 42146.84611953 | Eh |
| Dispersion correction | -0.259840046 | Eh |
Report data
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