GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303787 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633912 |
| Si1 | O48 | 1.633399 |
| Si1 | O73 | 1.605378 |
| Si1 | O40 | 1.602601 |
| Si2 | O42 | 1.631543 |
| Si2 | O39 | 1.626567 |
| Si2 | O58 | 1.620688 |
| Si2 | O49 | 1.607731 |
| Si3 | O35 | 1.626408 |
| Si3 | O36 | 1.625828 |
| Si3 | O37 | 1.610355 |
| Si3 | O54 | 1.609748 |
| Si4 | O31 | 1.638194 |
| Si4 | O43 | 1.623520 |
| Si4 | O75 | 1.617145 |
| Si4 | O41 | 1.593764 |
| Si5 | O72 | 1.626625 |
| Si5 | O29 | 1.619177 |
| Si5 | O45 | 1.618965 |
| Si5 | O51 | 1.616641 |
| Si6 | O71 | 1.629712 |
| Si6 | O34 | 1.627458 |
| Si6 | O35 | 1.616655 |
| Si6 | O95 | 1.613797 |
| Si7 | O32 | 1.630138 |
| Si7 | O64 | 1.624899 |
| Si7 | O44 | 1.617207 |
| Si7 | O96 | 1.613919 |
| Si8 | O41 | 1.635640 |
| Si8 | O33 | 1.625546 |
| Si8 | O39 | 1.624037 |
| Si8 | O67 | 1.596452 |
| Si9 | O69 | 1.643344 |
| Si9 | O53 | 1.620906 |
| Si9 | O44 | 1.614967 |
| Si9 | O48 | 1.607597 |
| Si10 | O47 | 1.651478 |
| Si10 | O43 | 1.622894 |
| Si10 | O34 | 1.612814 |
| Si10 | O50 | 1.605625 |
| Si11 | O51 | 1.624082 |
| Si11 | O68 | 1.620733 |
| Si11 | O38 | 1.618636 |
| Si11 | O28 | 1.617071 |
| Si12 | O52 | 1.637726 |
| Si12 | O96 | 1.632707 |
| Si12 | O29 | 1.622498 |
| Si12 | O27 | 1.601818 |
| Si13 | O63 | 1.620576 |
| Si13 | O68 | 1.615746 |
| Si13 | O55 | 1.614085 |
| Si13 | O57 | 1.613485 |
| Si14 | O66 | 1.634938 |
| Si14 | O61 | 1.627302 |
| Si14 | O54 | 1.610922 |
| Si14 | O74 | 1.576293 |
| Si15 | O59 | 1.640692 |
| Si15 | O57 | 1.620677 |
| Si15 | O30 | 1.614062 |
| Si15 | O60 | 1.605444 |
| Si16 | O70 | 1.631427 |
| Si16 | O64 | 1.616081 |
| Si16 | O72 | 1.609918 |
| Si16 | O63 | 1.605400 |
| Si17 | O94 | 1.635987 |
| Si17 | O75 | 1.618569 |
| Si17 | O71 | 1.607892 |
| Si17 | O61 | 1.599056 |
| Si18 | O62 | 1.663822 |
| Si18 | O58 | 1.616637 |
| Si18 | O70 | 1.603353 |
| Si18 | O69 | 1.602962 |
| Si19 | O78 | 1.631075 |
| Si19 | O55 | 1.627444 |
| Si19 | O89 | 1.617946 |
| Si19 | O92 | 1.608007 |
| Si20 | O76 | 1.632875 |
| Si20 | O83 | 1.629845 |
| Si20 | O81 | 1.616794 |
| Si20 | O59 | 1.613306 |
| Si21 | O85 | 1.640352 |
| Si21 | O86 | 1.637000 |
| Si21 | O84 | 1.608822 |
| Si21 | O65 | 1.592967 |
| Si22 | O80 | 1.651685 |
| Si22 | O88 | 1.621043 |
| Si22 | O36 | 1.612762 |
| Si22 | O87 | 1.605831 |
| Si23 | O82 | 1.640409 |
| Si23 | O89 | 1.627457 |
| Si23 | O28 | 1.624502 |
| Si23 | O77 | 1.601789 |
| Si24 | O60 | 1.637570 |
| Si24 | O90 | 1.624377 |
| Si24 | O92 | 1.623121 |
| Si24 | O85 | 1.600309 |
| Si25 | O93 | 1.649878 |
| Si25 | O76 | 1.636741 |
| Si25 | O79 | 1.630562 |
| Si25 | O56 | 1.581415 |
| Si26 | O91 | 1.648051 |
| Si26 | O88 | 1.626390 |
| Si26 | O66 | 1.616119 |
| Si26 | O93 | 1.591358 |
| O27 | H103 | 0.978644 |
| O30 | Cd100 | 2.406876 |
| O30 | Al97 | 1.744584 |
| O31 | H104 | 0.962069 |
| O32 | H105 | 0.974343 |
| O33 | H106 | 0.967232 |
| O37 | H107 | 0.978820 |
| O38 | H108 | 0.975730 |
| O40 | H109 | 0.962506 |
| O42 | H110 | 0.962558 |
| O45 | H111 | 0.976031 |
| O46 | H112 | 0.959424 |
| O47 | H113 | 0.958806 |
| O49 | H114 | 0.969793 |
| O50 | H115 | 0.972120 |
| O52 | H116 | 0.959948 |
| O53 | H117 | 0.975508 |
| O56 | Al97 | 1.741152 |
| O62 | Al98 | 1.814196 |
| O62 | Co99 | 1.805198 |
| O65 | Al97 | 1.682250 |
| O67 | Al98 | 1.692350 |
| O73 | Al98 | 1.668767 |
| O74 | Al97 | 1.733644 |
| O77 | H118 | 0.978239 |
| O78 | H119 | 0.971644 |
| O79 | H120 | 0.969369 |
| O80 | H121 | 0.953905 |
| O81 | H122 | 0.972292 |
| O82 | H123 | 0.959633 |
| O83 | H124 | 0.961402 |
| O84 | H125 | 0.963811 |
| O86 | H126 | 0.957549 |
| O87 | H127 | 0.971622 |
| O90 | H128 | 0.973312 |
| O91 | H129 | 0.965025 |
| O94 | Co99 | 1.993754 |
| O94 | Al98 | 1.776174 |
| O95 | H130 | 0.982875 |
| Al98 | Co99 | 2.579130 |
| Co99 | O102 | 1.737288 |
| Co99 | O101 | 1.626036 |
| O101 | O102 | 1.355409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14983.66659056 | Eh |
| Nuclear Repulsion | 43873.31021735 | Eh |
| Electronic Energy | -58856.97680791 | Eh |
| One Electron Energy | -108156.19445217 | Eh |
| Two Electron Energy | 49299.21764426 | Eh |
| Potential Energy | -29799.18349656 | Eh |
| Kinetic Energy | 14815.51690600 | Eh |
| Virial Ratio | 2.01134957 | |
| Dispersion correction | -0.262792102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -177.80026 | 175.50451 | -2.29576 |
| y | 40.94138 | -41.10756 | -0.16618 |
| z | 19.85215 | -18.04546 | 1.80669 |
| μ [Debye] | 7.43763 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14983.66659056 | Eh |
| Nuclear Repulsion | 43873.31021735 | Eh |
| <S^2> | 3.761 | (expected value: 3.75) |
| Dispersion correction | -0.262792102 | Eh |
Report data
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