GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa3_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303827 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2Cd2O73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640082 |
| Si1 | O46 | 1.634194 |
| Si1 | O40 | 1.607645 |
| Si1 | O73 | 1.598090 |
| Si2 | O42 | 1.632473 |
| Si2 | O58 | 1.626466 |
| Si2 | O39 | 1.619451 |
| Si2 | O49 | 1.610768 |
| Si3 | O36 | 1.628415 |
| Si3 | O35 | 1.621550 |
| Si3 | O54 | 1.619225 |
| Si3 | O37 | 1.615808 |
| Si4 | O31 | 1.642489 |
| Si4 | O43 | 1.628876 |
| Si4 | O75 | 1.619405 |
| Si4 | O41 | 1.594797 |
| Si5 | O72 | 1.633602 |
| Si5 | O51 | 1.620474 |
| Si5 | O45 | 1.620250 |
| Si5 | O29 | 1.618796 |
| Si6 | O34 | 1.628541 |
| Si6 | O35 | 1.621933 |
| Si6 | O71 | 1.619353 |
| Si6 | O95 | 1.616001 |
| Si7 | O64 | 1.631241 |
| Si7 | O32 | 1.629420 |
| Si7 | O96 | 1.613990 |
| Si7 | O44 | 1.608405 |
| Si8 | O41 | 1.638619 |
| Si8 | O33 | 1.632382 |
| Si8 | O39 | 1.631486 |
| Si8 | O67 | 1.590779 |
| Si9 | O69 | 1.640605 |
| Si9 | O44 | 1.622365 |
| Si9 | O53 | 1.620891 |
| Si9 | O48 | 1.600994 |
| Si10 | O47 | 1.653754 |
| Si10 | O43 | 1.620985 |
| Si10 | O34 | 1.614098 |
| Si10 | O50 | 1.608501 |
| Si11 | O68 | 1.633207 |
| Si11 | O51 | 1.620514 |
| Si11 | O38 | 1.620256 |
| Si11 | O28 | 1.618729 |
| Si12 | O52 | 1.639697 |
| Si12 | O96 | 1.631617 |
| Si12 | O29 | 1.627046 |
| Si12 | O27 | 1.601659 |
| Si13 | O63 | 1.623678 |
| Si13 | O57 | 1.621744 |
| Si13 | O55 | 1.616382 |
| Si13 | O68 | 1.611968 |
| Si14 | O61 | 1.623498 |
| Si14 | O66 | 1.623116 |
| Si14 | O54 | 1.615886 |
| Si14 | O74 | 1.606977 |
| Si15 | O30 | 1.632415 |
| Si15 | O57 | 1.629539 |
| Si15 | O59 | 1.617596 |
| Si15 | O60 | 1.605759 |
| Si16 | O63 | 1.623450 |
| Si16 | O70 | 1.622941 |
| Si16 | O64 | 1.616360 |
| Si16 | O72 | 1.612060 |
| Si17 | O61 | 1.623723 |
| Si17 | O75 | 1.623548 |
| Si17 | O71 | 1.616274 |
| Si17 | O94 | 1.605681 |
| Si18 | O62 | 1.632329 |
| Si18 | O70 | 1.631176 |
| Si18 | O58 | 1.617150 |
| Si18 | O69 | 1.605150 |
| Si19 | O55 | 1.631341 |
| Si19 | O78 | 1.629437 |
| Si19 | O89 | 1.614080 |
| Si19 | O92 | 1.608361 |
| Si20 | O83 | 1.632431 |
| Si20 | O59 | 1.626307 |
| Si20 | O76 | 1.619780 |
| Si20 | O81 | 1.611275 |
| Si21 | O85 | 1.639509 |
| Si21 | O86 | 1.633959 |
| Si21 | O84 | 1.607419 |
| Si21 | O65 | 1.598394 |
| Si22 | O80 | 1.653702 |
| Si22 | O88 | 1.621100 |
| Si22 | O36 | 1.613897 |
| Si22 | O87 | 1.608319 |
| Si23 | O82 | 1.639700 |
| Si23 | O89 | 1.631439 |
| Si23 | O28 | 1.627136 |
| Si23 | O77 | 1.601670 |
| Si24 | O60 | 1.639819 |
| Si24 | O92 | 1.622254 |
| Si24 | O90 | 1.620829 |
| Si24 | O85 | 1.601476 |
| Si25 | O93 | 1.638518 |
| Si25 | O79 | 1.632203 |
| Si25 | O76 | 1.631338 |
| Si25 | O56 | 1.590923 |
| Si26 | O91 | 1.642558 |
| Si26 | O88 | 1.628430 |
| Si26 | O66 | 1.619234 |
| Si26 | O93 | 1.594774 |
| O27 | H109 | 0.983853 |
| O30 | Cd100 | 2.023488 |
| O30 | Al97 | 1.775091 |
| O31 | H110 | 0.963970 |
| O32 | H111 | 0.970556 |
| O33 | H112 | 0.971340 |
| O37 | H113 | 0.985150 |
| O38 | H114 | 0.982784 |
| O40 | H115 | 0.964363 |
| O42 | H116 | 0.961459 |
| O45 | H117 | 0.982840 |
| O46 | H118 | 0.959839 |
| O47 | H119 | 0.958075 |
| O49 | H120 | 0.970593 |
| O50 | H121 | 0.976670 |
| O52 | H122 | 0.962114 |
| O53 | H123 | 0.972768 |
| O56 | Al97 | 1.702764 |
| O62 | Cd99 | 2.018345 |
| O62 | Al98 | 1.774807 |
| O65 | Al97 | 1.683760 |
| O67 | Al98 | 1.703779 |
| O73 | Al98 | 1.683785 |
| O74 | Cd100 | 2.353842 |
| O74 | Al97 | 1.749143 |
| O77 | H124 | 0.983802 |
| O78 | H125 | 0.970683 |
| O79 | H126 | 0.971127 |
| O80 | H127 | 0.958039 |
| O81 | H128 | 0.970628 |
| O82 | H129 | 0.962016 |
| O83 | H130 | 0.961579 |
| O84 | H131 | 0.964103 |
| O86 | H132 | 0.960055 |
| O87 | H133 | 0.976412 |
| O90 | H134 | 0.972837 |
| O91 | H135 | 0.964090 |
| O94 | Cd99 | 2.372706 |
| O94 | Al98 | 1.748374 |
| O95 | H136 | 0.985405 |
| Al97 | Cd100 | 2.775611 |
| Al98 | Cd99 | 2.787718 |
| Cd99 | Cd100 | 2.792507 |
| Cd99 | O108 | 2.111673 |
| Cd99 | O101 | 2.057832 |
| Cd100 | O108 | 2.115544 |
| Cd100 | O101 | 2.054469 |
| O101 | C102 | 1.440969 |
| C102 | H106 | 1.098725 |
| C102 | H103 | 1.098513 |
| C102 | H105 | 1.094987 |
| H104 | O107 | 0.969503 |
| O107 | O108 | 1.461810 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13884.57561112 | Eh |
| Nuclear Repulsion | 44940.90592822 | Eh |
| Electronic Energy | -58825.48153934 | Eh |
| One Electron Energy | -108828.83190677 | Eh |
| Two Electron Energy | 50003.35036743 | Eh |
| Potential Energy | -27498.36477470 | Eh |
| Kinetic Energy | 13613.78916357 | Eh |
| Virial Ratio | 2.01989060 | |
| Dispersion correction | -0.279940637 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67734 | -0.11677 | -2.79411 |
| y | -2.20127 | 0.54796 | -1.65331 |
| z | 57.51234 | -54.19914 | 3.31319 |
| μ [Debye] | 11.79069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13884.57561112 | Eh |
| Nuclear Repulsion | 44940.90592822 | Eh |
| Dispersion correction | -0.279940637 | Eh |
Report data
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