GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_o2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303821 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Cd2O72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635546 |
| Si1 | O48 | 1.634251 |
| Si1 | O40 | 1.604263 |
| Si1 | O73 | 1.599307 |
| Si2 | O42 | 1.632000 |
| Si2 | O39 | 1.629620 |
| Si2 | O58 | 1.616131 |
| Si2 | O49 | 1.608023 |
| Si3 | O36 | 1.624003 |
| Si3 | O35 | 1.620566 |
| Si3 | O54 | 1.620531 |
| Si3 | O37 | 1.610460 |
| Si4 | O31 | 1.638867 |
| Si4 | O43 | 1.624891 |
| Si4 | O75 | 1.623718 |
| Si4 | O41 | 1.591995 |
| Si5 | O72 | 1.625026 |
| Si5 | O51 | 1.620459 |
| Si5 | O45 | 1.618918 |
| Si5 | O29 | 1.618478 |
| Si6 | O34 | 1.624052 |
| Si6 | O35 | 1.620599 |
| Si6 | O71 | 1.620522 |
| Si6 | O95 | 1.610479 |
| Si7 | O32 | 1.630408 |
| Si7 | O64 | 1.625656 |
| Si7 | O96 | 1.615517 |
| Si7 | O44 | 1.613495 |
| Si8 | O41 | 1.643291 |
| Si8 | O33 | 1.628969 |
| Si8 | O39 | 1.625939 |
| Si8 | O67 | 1.590719 |
| Si9 | O69 | 1.640901 |
| Si9 | O53 | 1.622250 |
| Si9 | O44 | 1.618118 |
| Si9 | O48 | 1.603835 |
| Si10 | O47 | 1.650690 |
| Si10 | O43 | 1.620313 |
| Si10 | O34 | 1.614155 |
| Si10 | O50 | 1.605387 |
| Si11 | O68 | 1.625033 |
| Si11 | O51 | 1.620424 |
| Si11 | O38 | 1.618896 |
| Si11 | O28 | 1.618504 |
| Si12 | O52 | 1.639278 |
| Si12 | O96 | 1.630121 |
| Si12 | O29 | 1.623635 |
| Si12 | O27 | 1.601726 |
| Si13 | O57 | 1.621190 |
| Si13 | O55 | 1.615709 |
| Si13 | O63 | 1.613667 |
| Si13 | O68 | 1.612302 |
| Si14 | O66 | 1.628854 |
| Si14 | O61 | 1.624269 |
| Si14 | O74 | 1.605273 |
| Si14 | O54 | 1.604489 |
| Si15 | O30 | 1.647475 |
| Si15 | O59 | 1.627785 |
| Si15 | O57 | 1.608477 |
| Si15 | O60 | 1.604011 |
| Si16 | O70 | 1.621218 |
| Si16 | O64 | 1.615735 |
| Si16 | O63 | 1.613659 |
| Si16 | O72 | 1.612252 |
| Si17 | O75 | 1.628775 |
| Si17 | O61 | 1.624175 |
| Si17 | O94 | 1.605365 |
| Si17 | O71 | 1.604584 |
| Si18 | O62 | 1.647436 |
| Si18 | O58 | 1.627780 |
| Si18 | O70 | 1.608403 |
| Si18 | O69 | 1.603999 |
| Si19 | O78 | 1.630388 |
| Si19 | O55 | 1.625661 |
| Si19 | O89 | 1.615470 |
| Si19 | O92 | 1.613469 |
| Si20 | O83 | 1.632024 |
| Si20 | O76 | 1.629514 |
| Si20 | O59 | 1.616019 |
| Si20 | O81 | 1.607979 |
| Si21 | O86 | 1.635567 |
| Si21 | O85 | 1.634313 |
| Si21 | O84 | 1.604248 |
| Si21 | O65 | 1.599313 |
| Si22 | O80 | 1.650718 |
| Si22 | O88 | 1.620233 |
| Si22 | O36 | 1.614173 |
| Si22 | O87 | 1.605389 |
| Si23 | O82 | 1.639304 |
| Si23 | O89 | 1.630133 |
| Si23 | O28 | 1.623588 |
| Si23 | O77 | 1.601727 |
| Si24 | O60 | 1.640967 |
| Si24 | O90 | 1.622328 |
| Si24 | O92 | 1.618109 |
| Si24 | O85 | 1.603901 |
| Si25 | O93 | 1.643350 |
| Si25 | O79 | 1.628969 |
| Si25 | O76 | 1.625808 |
| Si25 | O56 | 1.590683 |
| Si26 | O91 | 1.638891 |
| Si26 | O88 | 1.624973 |
| Si26 | O66 | 1.623740 |
| Si26 | O93 | 1.591955 |
| O27 | H103 | 0.978864 |
| O30 | Cd100 | 2.030236 |
| O30 | Al97 | 1.776758 |
| O31 | H104 | 0.963108 |
| O32 | H105 | 0.973713 |
| O33 | H106 | 0.972892 |
| O37 | H107 | 0.980084 |
| O38 | H108 | 0.977327 |
| O40 | H109 | 0.960355 |
| O42 | H110 | 0.964278 |
| O45 | H111 | 0.977361 |
| O46 | H112 | 0.960272 |
| O47 | H113 | 0.956596 |
| O49 | H114 | 0.968673 |
| O50 | H115 | 0.974160 |
| O52 | H116 | 0.960274 |
| O53 | H117 | 0.974783 |
| O56 | Al97 | 1.716544 |
| O62 | Cd99 | 2.029849 |
| O62 | Al98 | 1.776752 |
| O65 | Al97 | 1.665352 |
| O67 | Al98 | 1.716685 |
| O73 | Al98 | 1.665303 |
| O74 | Cd100 | 2.309007 |
| O74 | Al97 | 1.762370 |
| O77 | H118 | 0.978857 |
| O78 | H119 | 0.973780 |
| O79 | H120 | 0.972892 |
| O80 | H121 | 0.956572 |
| O81 | H122 | 0.968604 |
| O82 | H123 | 0.960238 |
| O83 | H124 | 0.964252 |
| O84 | H125 | 0.960353 |
| O86 | H126 | 0.960284 |
| O87 | H127 | 0.974133 |
| O90 | H128 | 0.974745 |
| O91 | H129 | 0.963102 |
| O94 | Cd99 | 2.308672 |
| O94 | Al98 | 1.762406 |
| O95 | H130 | 0.980158 |
| Al97 | Cd100 | 2.782113 |
| Al98 | Cd99 | 2.781602 |
| Cd99 | O102 | 2.080390 |
| Cd99 | O101 | 1.971651 |
| Cd100 | O102 | 2.079818 |
| Cd100 | O101 | 1.971835 |
| O101 | O102 | 1.567688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13768.98004793 | Eh |
| Nuclear Repulsion | 43208.12330758 | Eh |
| Electronic Energy | -56977.10335551 | Eh |
| One Electron Energy | -105211.59150228 | Eh |
| Two Electron Energy | 48234.48814678 | Eh |
| Potential Energy | -27268.76600516 | Eh |
| Kinetic Energy | 13499.78595723 | Eh |
| Virial Ratio | 2.01994062 | |
| Dispersion correction | -0.266734237 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -148.27376 | 146.46835 | -1.80542 |
| y | -85.90440 | 84.86962 | -1.03478 |
| z | 70.29664 | -69.28237 | 1.01427 |
| μ [Debye] | 5.88416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13768.98004793 | Eh |
| Nuclear Repulsion | 43208.12330758 | Eh |
| Dispersion correction | -0.266734237 | Eh |
Report data
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