GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_wto1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303779 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640383 |
| Si1 | O46 | 1.635725 |
| Si1 | O40 | 1.603238 |
| Si1 | O73 | 1.598824 |
| Si2 | O42 | 1.633599 |
| Si2 | O58 | 1.626461 |
| Si2 | O39 | 1.621212 |
| Si2 | O49 | 1.609969 |
| Si3 | O36 | 1.624773 |
| Si3 | O35 | 1.622613 |
| Si3 | O54 | 1.617230 |
| Si3 | O37 | 1.613449 |
| Si4 | O31 | 1.641674 |
| Si4 | O43 | 1.627155 |
| Si4 | O75 | 1.616600 |
| Si4 | O41 | 1.594766 |
| Si5 | O72 | 1.632000 |
| Si5 | O45 | 1.618280 |
| Si5 | O51 | 1.617497 |
| Si5 | O29 | 1.615857 |
| Si6 | O34 | 1.628324 |
| Si6 | O35 | 1.621838 |
| Si6 | O71 | 1.621713 |
| Si6 | O95 | 1.615953 |
| Si7 | O64 | 1.633409 |
| Si7 | O32 | 1.626471 |
| Si7 | O96 | 1.614466 |
| Si7 | O44 | 1.609629 |
| Si8 | O41 | 1.637038 |
| Si8 | O39 | 1.631248 |
| Si8 | O33 | 1.629454 |
| Si8 | O67 | 1.591226 |
| Si9 | O69 | 1.641833 |
| Si9 | O53 | 1.621434 |
| Si9 | O44 | 1.620637 |
| Si9 | O48 | 1.601280 |
| Si10 | O47 | 1.652932 |
| Si10 | O43 | 1.620883 |
| Si10 | O34 | 1.613222 |
| Si10 | O50 | 1.607919 |
| Si11 | O68 | 1.629052 |
| Si11 | O51 | 1.622899 |
| Si11 | O38 | 1.618182 |
| Si11 | O28 | 1.614523 |
| Si12 | O52 | 1.637904 |
| Si12 | O96 | 1.631275 |
| Si12 | O29 | 1.625661 |
| Si12 | O27 | 1.600988 |
| Si13 | O63 | 1.642535 |
| Si13 | O57 | 1.612357 |
| Si13 | O68 | 1.610964 |
| Si13 | O55 | 1.607575 |
| Si14 | O61 | 1.632350 |
| Si14 | O66 | 1.618691 |
| Si14 | O54 | 1.610671 |
| Si14 | O74 | 1.596284 |
| Si15 | O57 | 1.632390 |
| Si15 | O30 | 1.625189 |
| Si15 | O59 | 1.621236 |
| Si15 | O60 | 1.608049 |
| Si16 | O63 | 1.630704 |
| Si16 | O70 | 1.625175 |
| Si16 | O64 | 1.607343 |
| Si16 | O72 | 1.606890 |
| Si17 | O75 | 1.622628 |
| Si17 | O61 | 1.620394 |
| Si17 | O71 | 1.615129 |
| Si17 | O94 | 1.601445 |
| Si18 | O62 | 1.635009 |
| Si18 | O70 | 1.627902 |
| Si18 | O58 | 1.616599 |
| Si18 | O69 | 1.602962 |
| Si19 | O55 | 1.635923 |
| Si19 | O78 | 1.628326 |
| Si19 | O89 | 1.617740 |
| Si19 | O92 | 1.605674 |
| Si20 | O83 | 1.635841 |
| Si20 | O76 | 1.623755 |
| Si20 | O59 | 1.621332 |
| Si20 | O81 | 1.611135 |
| Si21 | O85 | 1.641989 |
| Si21 | O86 | 1.637976 |
| Si21 | O84 | 1.605281 |
| Si21 | O65 | 1.596301 |
| Si22 | O80 | 1.653137 |
| Si22 | O88 | 1.618845 |
| Si22 | O36 | 1.613549 |
| Si22 | O87 | 1.606636 |
| Si23 | O82 | 1.640017 |
| Si23 | O89 | 1.627760 |
| Si23 | O28 | 1.627396 |
| Si23 | O77 | 1.601321 |
| Si24 | O60 | 1.635753 |
| Si24 | O92 | 1.627346 |
| Si24 | O90 | 1.624677 |
| Si24 | O85 | 1.600695 |
| Si25 | O93 | 1.644274 |
| Si25 | O79 | 1.631725 |
| Si25 | O76 | 1.629051 |
| Si25 | O56 | 1.586718 |
| Si26 | O91 | 1.642165 |
| Si26 | O88 | 1.629338 |
| Si26 | O66 | 1.618839 |
| Si26 | O93 | 1.589193 |
| O27 | H105 | 0.981078 |
| O30 | Cd100 | 2.225358 |
| O30 | Al97 | 1.770570 |
| O31 | H106 | 0.963847 |
| O32 | H107 | 0.972435 |
| O33 | H108 | 0.970999 |
| O37 | H109 | 0.982019 |
| O38 | H110 | 0.978663 |
| O40 | H111 | 0.963720 |
| O42 | H112 | 0.965950 |
| O45 | H113 | 0.978071 |
| O46 | H114 | 0.960658 |
| O47 | H115 | 0.958208 |
| O49 | H116 | 0.970924 |
| O50 | H117 | 0.975089 |
| O52 | H118 | 0.960813 |
| O53 | H119 | 0.976018 |
| O56 | Al97 | 1.710656 |
| O62 | Co99 | 1.918078 |
| O62 | Al98 | 1.796442 |
| O65 | Al97 | 1.685667 |
| O67 | Al98 | 1.700986 |
| O73 | Al98 | 1.685371 |
| O74 | Cd100 | 2.454734 |
| O74 | Al97 | 1.741531 |
| O77 | H120 | 0.981731 |
| O78 | H121 | 0.972619 |
| O79 | H122 | 0.970188 |
| O80 | H123 | 0.956592 |
| O81 | H124 | 0.969897 |
| O82 | H125 | 0.961002 |
| O83 | H126 | 0.965216 |
| O84 | H127 | 0.963310 |
| O86 | H128 | 0.961906 |
| O87 | H129 | 0.971804 |
| O90 | H130 | 0.978801 |
| O91 | H131 | 0.963433 |
| O94 | Al98 | 1.735866 |
| O95 | H132 | 0.985475 |
| Al97 | Cd100 | 2.958170 |
| Al98 | Co99 | 2.608248 |
| Co99 | Cd100 | 2.490890 |
| Co99 | O104 | 1.605182 |
| Cd100 | O101 | 2.471568 |
| Cd100 | O104 | 2.037624 |
| O101 | H103 | 0.981239 |
| O101 | H102 | 0.966007 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14985.00112877 | Eh |
| Nuclear Repulsion | 44138.67833669 | Eh |
| Electronic Energy | -59123.67946546 | Eh |
| One Electron Energy | -108688.21058254 | Eh |
| Two Electron Energy | 49564.53111708 | Eh |
| Potential Energy | -29801.18052569 | Eh |
| Kinetic Energy | 14816.17939692 | Eh |
| Virial Ratio | 2.01139442 | |
| Dispersion correction | -0.266741199 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.08711 | 13.96131 | -3.12580 |
| y | 55.06522 | -55.87314 | -0.80791 |
| z | 53.11218 | -49.94672 | 3.16546 |
| μ [Debye] | 11.49259 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14985.00112877 | Eh |
| Nuclear Repulsion | 44138.67833669 | Eh |
| <S^2> | 3.767 | (expected value: 3.75) |
| Dispersion correction | -0.266741199 | Eh |
Report data
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