GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303805 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCoO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639444 |
| Si1 | O46 | 1.634947 |
| Si1 | O40 | 1.606041 |
| Si1 | O73 | 1.597447 |
| Si2 | O42 | 1.636307 |
| Si2 | O39 | 1.626600 |
| Si2 | O58 | 1.622498 |
| Si2 | O49 | 1.610060 |
| Si3 | O35 | 1.629134 |
| Si3 | O36 | 1.626616 |
| Si3 | O54 | 1.618659 |
| Si3 | O37 | 1.617838 |
| Si4 | O31 | 1.639858 |
| Si4 | O43 | 1.626192 |
| Si4 | O75 | 1.622953 |
| Si4 | O41 | 1.590409 |
| Si5 | O72 | 1.631087 |
| Si5 | O51 | 1.621084 |
| Si5 | O45 | 1.619262 |
| Si5 | O29 | 1.616430 |
| Si6 | O34 | 1.624203 |
| Si6 | O71 | 1.622613 |
| Si6 | O35 | 1.615797 |
| Si6 | O95 | 1.613712 |
| Si7 | O64 | 1.632833 |
| Si7 | O32 | 1.631868 |
| Si7 | O96 | 1.616005 |
| Si7 | O44 | 1.610136 |
| Si8 | O41 | 1.642600 |
| Si8 | O33 | 1.630478 |
| Si8 | O39 | 1.627503 |
| Si8 | O67 | 1.590711 |
| Si9 | O69 | 1.636544 |
| Si9 | O44 | 1.625087 |
| Si9 | O53 | 1.624224 |
| Si9 | O48 | 1.603913 |
| Si10 | O47 | 1.650823 |
| Si10 | O43 | 1.620409 |
| Si10 | O34 | 1.612666 |
| Si10 | O50 | 1.606392 |
| Si11 | O68 | 1.629290 |
| Si11 | O51 | 1.619694 |
| Si11 | O38 | 1.617726 |
| Si11 | O28 | 1.615115 |
| Si12 | O52 | 1.639309 |
| Si12 | O96 | 1.630735 |
| Si12 | O29 | 1.626519 |
| Si12 | O27 | 1.601808 |
| Si13 | O63 | 1.640723 |
| Si13 | O55 | 1.619497 |
| Si13 | O57 | 1.612468 |
| Si13 | O68 | 1.604482 |
| Si14 | O61 | 1.654126 |
| Si14 | O66 | 1.624051 |
| Si14 | O54 | 1.623200 |
| Si14 | O74 | 1.581082 |
| Si15 | O57 | 1.637397 |
| Si15 | O59 | 1.616554 |
| Si15 | O60 | 1.612566 |
| Si15 | O30 | 1.611240 |
| Si16 | O63 | 1.631115 |
| Si16 | O70 | 1.620081 |
| Si16 | O64 | 1.616138 |
| Si16 | O72 | 1.609517 |
| Si17 | O61 | 1.640179 |
| Si17 | O75 | 1.615172 |
| Si17 | O71 | 1.603553 |
| Si17 | O94 | 1.603080 |
| Si18 | O62 | 1.640445 |
| Si18 | O70 | 1.621153 |
| Si18 | O58 | 1.621075 |
| Si18 | O69 | 1.607017 |
| Si19 | O55 | 1.635052 |
| Si19 | O78 | 1.631125 |
| Si19 | O89 | 1.614029 |
| Si19 | O92 | 1.604636 |
| Si20 | O83 | 1.634442 |
| Si20 | O76 | 1.620052 |
| Si20 | O59 | 1.618266 |
| Si20 | O81 | 1.611519 |
| Si21 | O85 | 1.644725 |
| Si21 | O86 | 1.638153 |
| Si21 | O84 | 1.610547 |
| Si21 | O65 | 1.595787 |
| Si22 | O80 | 1.655942 |
| Si22 | O88 | 1.617649 |
| Si22 | O36 | 1.615695 |
| Si22 | O87 | 1.609267 |
| Si23 | O82 | 1.638675 |
| Si23 | O89 | 1.628761 |
| Si23 | O28 | 1.625966 |
| Si23 | O77 | 1.601086 |
| Si24 | O60 | 1.632677 |
| Si24 | O92 | 1.628529 |
| Si24 | O90 | 1.622670 |
| Si24 | O85 | 1.602164 |
| Si25 | O93 | 1.647125 |
| Si25 | O79 | 1.635279 |
| Si25 | O76 | 1.630173 |
| Si25 | O56 | 1.586686 |
| Si26 | O91 | 1.645057 |
| Si26 | O88 | 1.632347 |
| Si26 | O66 | 1.623052 |
| Si26 | O93 | 1.591479 |
| O27 | H101 | 0.982873 |
| O30 | Cd100 | 2.416645 |
| O30 | Al97 | 1.755526 |
| O31 | H102 | 0.963456 |
| O32 | H103 | 0.974828 |
| O33 | H104 | 0.972000 |
| O37 | H105 | 0.987600 |
| O38 | H106 | 0.979291 |
| O40 | H107 | 0.962708 |
| O42 | H108 | 0.968199 |
| O45 | H109 | 0.980657 |
| O46 | H110 | 0.960023 |
| O47 | H111 | 0.956810 |
| O49 | H112 | 0.972427 |
| O50 | H113 | 0.971708 |
| O52 | H114 | 0.961558 |
| O53 | H115 | 0.980986 |
| O56 | Al97 | 1.718728 |
| O62 | Co99 | 2.084390 |
| O62 | Al98 | 1.798216 |
| O65 | Al97 | 1.701107 |
| O67 | Al98 | 1.705220 |
| O73 | Al98 | 1.680152 |
| O74 | Al97 | 1.740442 |
| O77 | H116 | 0.981751 |
| O78 | H117 | 0.971637 |
| O79 | H118 | 0.975435 |
| O80 | H119 | 0.958969 |
| O81 | H120 | 0.968244 |
| O82 | H121 | 0.959953 |
| O83 | H122 | 0.960795 |
| O84 | H123 | 0.966237 |
| O86 | H124 | 0.966493 |
| O87 | H125 | 0.978900 |
| O90 | H126 | 0.974857 |
| O91 | H127 | 0.965644 |
| O94 | Al98 | 1.744112 |
| O95 | H128 | 0.980603 |
| Co99 | Cd100 | 2.376835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14833.59570923 | Eh |
| Nuclear Repulsion | 42429.50574131 | Eh |
| Electronic Energy | -57263.10145054 | Eh |
| One Electron Energy | -105068.69790521 | Eh |
| Two Electron Energy | 47805.59645467 | Eh |
| Potential Energy | -29498.65334785 | Eh |
| Kinetic Energy | 14665.05763862 | Eh |
| Virial Ratio | 2.01149249 | |
| Dispersion correction | -0.256139990 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.75698 | -34.13969 | -3.38271 |
| y | 84.00364 | -84.91453 | -0.91089 |
| z | 6.43473 | -3.90909 | 2.52564 |
| μ [Debye] | 10.97731 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14833.59570923 | Eh |
| Nuclear Repulsion | 42429.50574131 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Dispersion correction | -0.256139990 | Eh |
Report data
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