GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_o2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303765 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoCuO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633789 |
| Si1 | O48 | 1.632603 |
| Si1 | O73 | 1.604173 |
| Si1 | O40 | 1.603444 |
| Si2 | O42 | 1.634190 |
| Si2 | O39 | 1.628085 |
| Si2 | O58 | 1.620528 |
| Si2 | O49 | 1.608388 |
| Si3 | O35 | 1.628048 |
| Si3 | O36 | 1.625877 |
| Si3 | O54 | 1.615699 |
| Si3 | O37 | 1.614286 |
| Si4 | O31 | 1.637208 |
| Si4 | O43 | 1.624112 |
| Si4 | O75 | 1.619473 |
| Si4 | O41 | 1.593258 |
| Si5 | O72 | 1.627069 |
| Si5 | O45 | 1.619513 |
| Si5 | O29 | 1.619010 |
| Si5 | O51 | 1.619006 |
| Si6 | O71 | 1.627953 |
| Si6 | O34 | 1.627566 |
| Si6 | O35 | 1.615767 |
| Si6 | O95 | 1.614385 |
| Si7 | O32 | 1.630843 |
| Si7 | O64 | 1.625473 |
| Si7 | O96 | 1.615569 |
| Si7 | O44 | 1.615533 |
| Si8 | O41 | 1.634730 |
| Si8 | O33 | 1.627086 |
| Si8 | O39 | 1.623065 |
| Si8 | O67 | 1.596670 |
| Si9 | O69 | 1.638476 |
| Si9 | O53 | 1.622556 |
| Si9 | O44 | 1.617580 |
| Si9 | O48 | 1.608877 |
| Si10 | O47 | 1.651026 |
| Si10 | O43 | 1.622419 |
| Si10 | O34 | 1.613345 |
| Si10 | O50 | 1.606546 |
| Si11 | O68 | 1.624156 |
| Si11 | O51 | 1.621971 |
| Si11 | O38 | 1.618331 |
| Si11 | O28 | 1.617020 |
| Si12 | O52 | 1.638779 |
| Si12 | O96 | 1.632357 |
| Si12 | O29 | 1.623869 |
| Si12 | O27 | 1.602114 |
| Si13 | O63 | 1.620647 |
| Si13 | O57 | 1.615533 |
| Si13 | O55 | 1.613595 |
| Si13 | O68 | 1.612000 |
| Si14 | O61 | 1.630042 |
| Si14 | O66 | 1.621081 |
| Si14 | O54 | 1.617519 |
| Si14 | O74 | 1.588139 |
| Si15 | O30 | 1.629332 |
| Si15 | O57 | 1.618561 |
| Si15 | O59 | 1.617508 |
| Si15 | O60 | 1.608362 |
| Si16 | O70 | 1.626480 |
| Si16 | O64 | 1.614321 |
| Si16 | O63 | 1.611841 |
| Si16 | O72 | 1.611794 |
| Si17 | O94 | 1.629556 |
| Si17 | O75 | 1.615140 |
| Si17 | O61 | 1.608278 |
| Si17 | O71 | 1.607962 |
| Si18 | O62 | 1.653228 |
| Si18 | O58 | 1.618975 |
| Si18 | O70 | 1.607499 |
| Si18 | O69 | 1.606990 |
| Si19 | O78 | 1.631000 |
| Si19 | O55 | 1.627634 |
| Si19 | O89 | 1.617522 |
| Si19 | O92 | 1.609282 |
| Si20 | O83 | 1.634331 |
| Si20 | O76 | 1.623955 |
| Si20 | O59 | 1.619553 |
| Si20 | O81 | 1.611451 |
| Si21 | O85 | 1.638681 |
| Si21 | O86 | 1.636029 |
| Si21 | O84 | 1.608177 |
| Si21 | O65 | 1.598532 |
| Si22 | O80 | 1.654274 |
| Si22 | O88 | 1.618315 |
| Si22 | O36 | 1.615605 |
| Si22 | O87 | 1.607340 |
| Si23 | O82 | 1.639655 |
| Si23 | O89 | 1.629178 |
| Si23 | O28 | 1.624892 |
| Si23 | O77 | 1.601740 |
| Si24 | O60 | 1.635597 |
| Si24 | O90 | 1.623301 |
| Si24 | O92 | 1.623020 |
| Si24 | O85 | 1.604121 |
| Si25 | O93 | 1.642961 |
| Si25 | O79 | 1.632297 |
| Si25 | O76 | 1.627820 |
| Si25 | O56 | 1.589499 |
| Si26 | O91 | 1.643058 |
| Si26 | O88 | 1.631444 |
| Si26 | O66 | 1.619274 |
| Si26 | O93 | 1.590876 |
| O27 | H103 | 0.980539 |
| O30 | Cu100 | 1.832974 |
| O30 | Al97 | 1.755168 |
| O31 | H104 | 0.962004 |
| O32 | H105 | 0.974687 |
| O33 | H106 | 0.967492 |
| O37 | H107 | 0.982972 |
| O38 | H108 | 0.976798 |
| O40 | H109 | 0.962493 |
| O42 | H110 | 0.965461 |
| O45 | H111 | 0.978165 |
| O46 | H112 | 0.957791 |
| O47 | H113 | 0.958021 |
| O49 | H114 | 0.971948 |
| O50 | H115 | 0.973255 |
| O52 | H116 | 0.960719 |
| O53 | H117 | 0.978024 |
| O56 | Al97 | 1.706337 |
| O62 | Co99 | 1.874749 |
| O62 | Al98 | 1.811349 |
| O65 | Al97 | 1.687377 |
| O67 | Al98 | 1.684630 |
| O73 | Al98 | 1.672416 |
| O74 | Al97 | 1.748477 |
| O77 | H118 | 0.979144 |
| O78 | H119 | 0.972090 |
| O79 | H120 | 0.971080 |
| O80 | H121 | 0.956775 |
| O81 | H122 | 0.970269 |
| O82 | H123 | 0.959590 |
| O83 | H124 | 0.961982 |
| O84 | H125 | 0.965352 |
| O86 | H126 | 0.959962 |
| O87 | H127 | 0.974608 |
| O90 | H128 | 0.974656 |
| O91 | H129 | 0.964132 |
| O94 | Co99 | 1.964527 |
| O94 | Al98 | 1.773272 |
| O95 | H130 | 0.982837 |
| Al97 | Cu100 | 2.505735 |
| Al98 | Co99 | 2.518211 |
| Co99 | O102 | 1.747732 |
| Co99 | O101 | 1.668669 |
| Cu100 | O102 | 1.998923 |
| Cu100 | O101 | 1.862066 |
| O101 | O102 | 1.392828 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16456.03404230 | Eh |
| Nuclear Repulsion | 44860.99503963 | Eh |
| Electronic Energy | -61317.02908193 | Eh |
| One Electron Energy | -112115.27518355 | Eh |
| Two Electron Energy | 50798.24610162 | Eh |
| Potential Energy | -32843.79533634 | Eh |
| Kinetic Energy | 16387.76129404 | Eh |
| Virial Ratio | 2.00416608 | |
| Dispersion correction | -0.259557643 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.18893 | -7.32490 | -3.13597 |
| y | 4.13050 | -4.82936 | -0.69886 |
| z | 10.67085 | -8.85694 | 1.81391 |
| μ [Debye] | 9.37817 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16456.0340423 | Eh |
| Nuclear Repulsion | 44860.99503963 | Eh |
| <S^2> | 2.011 | (expected value: 2) |
| Dispersion correction | -0.259557643 | Eh |
Report data
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