GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_wto2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303778 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CdCoO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637396 |
| Si1 | O46 | 1.636045 |
| Si1 | O40 | 1.603160 |
| Si1 | O73 | 1.601038 |
| Si2 | O42 | 1.634831 |
| Si2 | O39 | 1.625980 |
| Si2 | O58 | 1.622273 |
| Si2 | O49 | 1.610287 |
| Si3 | O36 | 1.624261 |
| Si3 | O35 | 1.622461 |
| Si3 | O54 | 1.618706 |
| Si3 | O37 | 1.612969 |
| Si4 | O31 | 1.638963 |
| Si4 | O43 | 1.626043 |
| Si4 | O75 | 1.618751 |
| Si4 | O41 | 1.592128 |
| Si5 | O72 | 1.630777 |
| Si5 | O51 | 1.619673 |
| Si5 | O45 | 1.619164 |
| Si5 | O29 | 1.616847 |
| Si6 | O34 | 1.627755 |
| Si6 | O71 | 1.626869 |
| Si6 | O35 | 1.621027 |
| Si6 | O95 | 1.615686 |
| Si7 | O64 | 1.632468 |
| Si7 | O32 | 1.627503 |
| Si7 | O96 | 1.617249 |
| Si7 | O44 | 1.610780 |
| Si8 | O41 | 1.637479 |
| Si8 | O33 | 1.627908 |
| Si8 | O39 | 1.625773 |
| Si8 | O67 | 1.592220 |
| Si9 | O69 | 1.639518 |
| Si9 | O53 | 1.623501 |
| Si9 | O44 | 1.621057 |
| Si9 | O48 | 1.603686 |
| Si10 | O47 | 1.653205 |
| Si10 | O43 | 1.620684 |
| Si10 | O34 | 1.614347 |
| Si10 | O50 | 1.607560 |
| Si11 | O68 | 1.627997 |
| Si11 | O51 | 1.620942 |
| Si11 | O38 | 1.617816 |
| Si11 | O28 | 1.615333 |
| Si12 | O52 | 1.639071 |
| Si12 | O96 | 1.630563 |
| Si12 | O29 | 1.626374 |
| Si12 | O27 | 1.602064 |
| Si13 | O63 | 1.636064 |
| Si13 | O57 | 1.616223 |
| Si13 | O68 | 1.609253 |
| Si13 | O55 | 1.606896 |
| Si14 | O61 | 1.634234 |
| Si14 | O66 | 1.617288 |
| Si14 | O54 | 1.609277 |
| Si14 | O74 | 1.596781 |
| Si15 | O30 | 1.631837 |
| Si15 | O57 | 1.626990 |
| Si15 | O59 | 1.620908 |
| Si15 | O60 | 1.606223 |
| Si16 | O63 | 1.631492 |
| Si16 | O70 | 1.625239 |
| Si16 | O72 | 1.610817 |
| Si16 | O64 | 1.606642 |
| Si17 | O61 | 1.619746 |
| Si17 | O75 | 1.618551 |
| Si17 | O94 | 1.615727 |
| Si17 | O71 | 1.614386 |
| Si18 | O62 | 1.632818 |
| Si18 | O70 | 1.625482 |
| Si18 | O58 | 1.622219 |
| Si18 | O69 | 1.603844 |
| Si19 | O55 | 1.634254 |
| Si19 | O78 | 1.627957 |
| Si19 | O89 | 1.617369 |
| Si19 | O92 | 1.607388 |
| Si20 | O83 | 1.635091 |
| Si20 | O76 | 1.624990 |
| Si20 | O59 | 1.620461 |
| Si20 | O81 | 1.610168 |
| Si21 | O85 | 1.640984 |
| Si21 | O86 | 1.638128 |
| Si21 | O84 | 1.604525 |
| Si21 | O65 | 1.597634 |
| Si22 | O80 | 1.652863 |
| Si22 | O88 | 1.618973 |
| Si22 | O36 | 1.614623 |
| Si22 | O87 | 1.606480 |
| Si23 | O82 | 1.639327 |
| Si23 | O89 | 1.628416 |
| Si23 | O28 | 1.626279 |
| Si23 | O77 | 1.601477 |
| Si24 | O60 | 1.637311 |
| Si24 | O92 | 1.624958 |
| Si24 | O90 | 1.624026 |
| Si24 | O85 | 1.601549 |
| Si25 | O93 | 1.645034 |
| Si25 | O79 | 1.630512 |
| Si25 | O76 | 1.627638 |
| Si25 | O56 | 1.587285 |
| Si26 | O91 | 1.641009 |
| Si26 | O88 | 1.629144 |
| Si26 | O66 | 1.619404 |
| Si26 | O93 | 1.588537 |
| O27 | H106 | 0.982308 |
| O30 | Cd100 | 2.162611 |
| O30 | Al97 | 1.773989 |
| O31 | H107 | 0.962248 |
| O32 | H108 | 0.973338 |
| O33 | H109 | 0.968360 |
| O37 | H110 | 0.982574 |
| O38 | H111 | 0.977391 |
| O40 | H112 | 0.963375 |
| O42 | H113 | 0.966733 |
| O45 | H114 | 0.979041 |
| O46 | H115 | 0.959335 |
| O47 | H116 | 0.959034 |
| O49 | H117 | 0.972396 |
| O50 | H118 | 0.976204 |
| O52 | H119 | 0.961439 |
| O53 | H120 | 0.978253 |
| O56 | Al97 | 1.709721 |
| O62 | Co99 | 1.999548 |
| O62 | Al98 | 1.780817 |
| O65 | Al97 | 1.682725 |
| O67 | Al98 | 1.689995 |
| O73 | Al98 | 1.681415 |
| O74 | Cd100 | 2.417448 |
| O74 | Al97 | 1.745667 |
| O77 | H121 | 0.980738 |
| O78 | H122 | 0.972779 |
| O79 | H123 | 0.970176 |
| O80 | H124 | 0.956646 |
| O81 | H125 | 0.969868 |
| O82 | H126 | 0.960374 |
| O83 | H127 | 0.965107 |
| O84 | H128 | 0.963039 |
| O86 | H129 | 0.961997 |
| O87 | H130 | 0.972716 |
| O90 | H131 | 0.978277 |
| O91 | H132 | 0.963117 |
| O94 | Co99 | 2.060680 |
| O94 | Al98 | 1.766985 |
| O95 | H133 | 0.986964 |
| Al97 | Cd100 | 2.937391 |
| Al98 | Co99 | 2.542673 |
| Co99 | Cd100 | 2.535773 |
| Co99 | O104 | 1.800195 |
| Co99 | O105 | 1.669933 |
| Cd100 | O101 | 2.279683 |
| Cd100 | O104 | 2.156056 |
| O101 | H103 | 0.987967 |
| O101 | H102 | 0.970445 |
| O104 | O105 | 1.399416 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15060.03414434 | Eh |
| Nuclear Repulsion | 44976.32288326 | Eh |
| Electronic Energy | -60036.35702760 | Eh |
| One Electron Energy | -110464.66171664 | Eh |
| Two Electron Energy | 50428.30468905 | Eh |
| Potential Energy | -29950.99134116 | Eh |
| Kinetic Energy | 14890.95719682 | Eh |
| Virial Ratio | 2.01135434 | |
| Dispersion correction | -0.269814586 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.34188 | 23.52609 | -2.81579 |
| y | 51.33229 | -52.34666 | -1.01437 |
| z | 50.21395 | -47.73467 | 2.47928 |
| μ [Debye] | 9.87856 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15060.03414434 | Eh |
| Nuclear Repulsion | 44976.32288326 | Eh |
| <S^2> | 0.763 | (expected value: 0.75) |
| Dispersion correction | -0.269814586 | Eh |
Report data
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