GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coru_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303705 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70RuSi26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.647002 |
| Si1 | O46 | 1.638097 |
| Si1 | O40 | 1.607548 |
| Si1 | O73 | 1.593718 |
| Si2 | O42 | 1.636449 |
| Si2 | O39 | 1.623741 |
| Si2 | O58 | 1.619980 |
| Si2 | O49 | 1.611010 |
| Si3 | O36 | 1.623235 |
| Si3 | O54 | 1.619538 |
| Si3 | O35 | 1.615116 |
| Si3 | O37 | 1.612518 |
| Si4 | O31 | 1.645184 |
| Si4 | O43 | 1.632790 |
| Si4 | O75 | 1.623599 |
| Si4 | O41 | 1.590322 |
| Si5 | O72 | 1.627149 |
| Si5 | O51 | 1.620876 |
| Si5 | O45 | 1.617665 |
| Si5 | O29 | 1.613947 |
| Si6 | O35 | 1.629480 |
| Si6 | O34 | 1.624063 |
| Si6 | O71 | 1.616978 |
| Si6 | O95 | 1.615281 |
| Si7 | O64 | 1.633221 |
| Si7 | O32 | 1.630364 |
| Si7 | O96 | 1.616094 |
| Si7 | O44 | 1.604932 |
| Si8 | O41 | 1.649176 |
| Si8 | O33 | 1.634798 |
| Si8 | O39 | 1.631761 |
| Si8 | O67 | 1.585700 |
| Si9 | O69 | 1.635543 |
| Si9 | O44 | 1.627319 |
| Si9 | O53 | 1.624311 |
| Si9 | O48 | 1.600666 |
| Si10 | O47 | 1.655447 |
| Si10 | O43 | 1.617323 |
| Si10 | O34 | 1.615057 |
| Si10 | O50 | 1.608190 |
| Si11 | O68 | 1.632614 |
| Si11 | O51 | 1.620487 |
| Si11 | O38 | 1.620023 |
| Si11 | O28 | 1.616595 |
| Si12 | O52 | 1.639074 |
| Si12 | O96 | 1.628183 |
| Si12 | O29 | 1.625467 |
| Si12 | O27 | 1.600727 |
| Si13 | O63 | 1.635746 |
| Si13 | O57 | 1.621158 |
| Si13 | O55 | 1.614225 |
| Si13 | O68 | 1.610473 |
| Si14 | O61 | 1.655190 |
| Si14 | O66 | 1.621643 |
| Si14 | O54 | 1.601934 |
| Si14 | O74 | 1.596741 |
| Si15 | O30 | 1.647556 |
| Si15 | O59 | 1.622425 |
| Si15 | O57 | 1.615777 |
| Si15 | O60 | 1.605852 |
| Si16 | O63 | 1.641939 |
| Si16 | O64 | 1.611687 |
| Si16 | O70 | 1.610677 |
| Si16 | O72 | 1.605715 |
| Si17 | O61 | 1.664547 |
| Si17 | O75 | 1.624772 |
| Si17 | O71 | 1.619904 |
| Si17 | O94 | 1.572610 |
| Si18 | O70 | 1.631035 |
| Si18 | O62 | 1.627975 |
| Si18 | O58 | 1.618249 |
| Si18 | O69 | 1.606534 |
| Si19 | O55 | 1.633672 |
| Si19 | O78 | 1.631314 |
| Si19 | O89 | 1.616406 |
| Si19 | O92 | 1.611864 |
| Si20 | O83 | 1.635492 |
| Si20 | O76 | 1.627354 |
| Si20 | O59 | 1.622562 |
| Si20 | O81 | 1.608485 |
| Si21 | O85 | 1.639724 |
| Si21 | O86 | 1.636356 |
| Si21 | O84 | 1.603945 |
| Si21 | O65 | 1.597099 |
| Si22 | O80 | 1.650028 |
| Si22 | O88 | 1.619503 |
| Si22 | O36 | 1.611762 |
| Si22 | O87 | 1.606245 |
| Si23 | O82 | 1.639342 |
| Si23 | O89 | 1.630906 |
| Si23 | O28 | 1.626428 |
| Si23 | O77 | 1.602171 |
| Si24 | O60 | 1.640565 |
| Si24 | O90 | 1.625075 |
| Si24 | O92 | 1.623647 |
| Si24 | O85 | 1.603521 |
| Si25 | O93 | 1.643912 |
| Si25 | O79 | 1.628825 |
| Si25 | O76 | 1.626704 |
| Si25 | O56 | 1.589379 |
| Si26 | O91 | 1.638623 |
| Si26 | O88 | 1.624381 |
| Si26 | O66 | 1.621278 |
| Si26 | O93 | 1.590558 |
| O27 | H101 | 0.978829 |
| O30 | Ru100 | 2.107561 |
| O30 | Al97 | 1.804214 |
| O31 | H102 | 0.965780 |
| O32 | H103 | 0.973129 |
| O33 | H104 | 0.978193 |
| O37 | H105 | 0.979751 |
| O38 | H106 | 0.981237 |
| O40 | H107 | 0.965302 |
| O42 | H108 | 0.965309 |
| O45 | H109 | 0.977525 |
| O46 | H110 | 0.962562 |
| O47 | H111 | 0.958059 |
| O49 | H112 | 0.970485 |
| O50 | H113 | 0.976601 |
| O52 | H114 | 0.960231 |
| O53 | H115 | 0.977796 |
| O56 | Al97 | 1.710466 |
| O61 | Ru100 | 2.214524 |
| O62 | Al98 | 1.785286 |
| O65 | Al97 | 1.676704 |
| O67 | Al98 | 1.722980 |
| O73 | Al98 | 1.693642 |
| O74 | Al97 | 1.742427 |
| O77 | H116 | 0.983364 |
| O78 | H117 | 0.976191 |
| O79 | H118 | 0.972376 |
| O80 | H119 | 0.956193 |
| O81 | H120 | 0.970604 |
| O82 | H121 | 0.961795 |
| O83 | H122 | 0.968056 |
| O84 | H123 | 0.962446 |
| O86 | H124 | 0.961968 |
| O87 | H125 | 0.971885 |
| O90 | H126 | 0.983237 |
| O91 | H127 | 0.963234 |
| O94 | Al98 | 1.737190 |
| O95 | H128 | 0.984901 |
| Co99 | Ru100 | 2.112169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14760.70901348 | Eh |
| Nuclear Repulsion | 42110.36847723 | Eh |
| Electronic Energy | -56871.07749071 | Eh |
| One Electron Energy | -104298.86446151 | Eh |
| Two Electron Energy | 47427.78697080 | Eh |
| Potential Energy | -29395.89643096 | Eh |
| Kinetic Energy | 14635.18741748 | Eh |
| Virial Ratio | 2.00857670 | |
| Dispersion correction | -0.260721333 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.66481 | 52.69470 | -1.97011 |
| y | 39.81479 | -42.27373 | -2.45895 |
| z | 62.24913 | -59.78432 | 2.46482 |
| μ [Debye] | 10.16816 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14760.70901348 | Eh |
| Nuclear Repulsion | 42110.36847723 | Eh |
| <S^2> | 2.507 | (expected value: 0.75) |
| Dispersion correction | -0.260721333 | Eh |
Report data
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