GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303719 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.636766 |
| Si1 | O48 | 1.634908 |
| Si1 | O73 | 1.604365 |
| Si1 | O40 | 1.604160 |
| Si2 | O42 | 1.635725 |
| Si2 | O39 | 1.629362 |
| Si2 | O58 | 1.618983 |
| Si2 | O49 | 1.609169 |
| Si3 | O36 | 1.625211 |
| Si3 | O35 | 1.622780 |
| Si3 | O54 | 1.622565 |
| Si3 | O37 | 1.613246 |
| Si4 | O31 | 1.638961 |
| Si4 | O43 | 1.626943 |
| Si4 | O75 | 1.615049 |
| Si4 | O41 | 1.590979 |
| Si5 | O72 | 1.622406 |
| Si5 | O51 | 1.619240 |
| Si5 | O29 | 1.619088 |
| Si5 | O45 | 1.618784 |
| Si6 | O34 | 1.626144 |
| Si6 | O71 | 1.626115 |
| Si6 | O35 | 1.620363 |
| Si6 | O95 | 1.613827 |
| Si7 | O32 | 1.632610 |
| Si7 | O64 | 1.624490 |
| Si7 | O96 | 1.616284 |
| Si7 | O44 | 1.616169 |
| Si8 | O41 | 1.639499 |
| Si8 | O33 | 1.627350 |
| Si8 | O39 | 1.623927 |
| Si8 | O67 | 1.593775 |
| Si9 | O69 | 1.637185 |
| Si9 | O53 | 1.624569 |
| Si9 | O44 | 1.619194 |
| Si9 | O48 | 1.609200 |
| Si10 | O47 | 1.652274 |
| Si10 | O43 | 1.620989 |
| Si10 | O34 | 1.615399 |
| Si10 | O50 | 1.606482 |
| Si11 | O51 | 1.621606 |
| Si11 | O68 | 1.620542 |
| Si11 | O38 | 1.618624 |
| Si11 | O28 | 1.618365 |
| Si12 | O52 | 1.638781 |
| Si12 | O96 | 1.632239 |
| Si12 | O29 | 1.622586 |
| Si12 | O27 | 1.602533 |
| Si13 | O57 | 1.616510 |
| Si13 | O55 | 1.615369 |
| Si13 | O68 | 1.614120 |
| Si13 | O63 | 1.610550 |
| Si14 | O61 | 1.617040 |
| Si14 | O66 | 1.614259 |
| Si14 | O54 | 1.609861 |
| Si14 | O74 | 1.607949 |
| Si15 | O30 | 1.638744 |
| Si15 | O59 | 1.623451 |
| Si15 | O60 | 1.611229 |
| Si15 | O57 | 1.608861 |
| Si16 | O70 | 1.621982 |
| Si16 | O64 | 1.615696 |
| Si16 | O72 | 1.612667 |
| Si16 | O63 | 1.605992 |
| Si17 | O94 | 1.617636 |
| Si17 | O75 | 1.615083 |
| Si17 | O61 | 1.609806 |
| Si17 | O71 | 1.609035 |
| Si18 | O62 | 1.650391 |
| Si18 | O58 | 1.621302 |
| Si18 | O69 | 1.608798 |
| Si18 | O70 | 1.603962 |
| Si19 | O78 | 1.633375 |
| Si19 | O55 | 1.625026 |
| Si19 | O89 | 1.617725 |
| Si19 | O92 | 1.613671 |
| Si20 | O83 | 1.636357 |
| Si20 | O76 | 1.629417 |
| Si20 | O59 | 1.616234 |
| Si20 | O81 | 1.610526 |
| Si21 | O86 | 1.638235 |
| Si21 | O85 | 1.636236 |
| Si21 | O84 | 1.605513 |
| Si21 | O65 | 1.601776 |
| Si22 | O80 | 1.652812 |
| Si22 | O88 | 1.619834 |
| Si22 | O36 | 1.615687 |
| Si22 | O87 | 1.606432 |
| Si23 | O82 | 1.639507 |
| Si23 | O89 | 1.630619 |
| Si23 | O28 | 1.623325 |
| Si23 | O77 | 1.602706 |
| Si24 | O60 | 1.634366 |
| Si24 | O90 | 1.625762 |
| Si24 | O92 | 1.622110 |
| Si24 | O85 | 1.608380 |
| Si25 | O93 | 1.642275 |
| Si25 | O79 | 1.628514 |
| Si25 | O76 | 1.623801 |
| Si25 | O56 | 1.591104 |
| Si26 | O91 | 1.639878 |
| Si26 | O88 | 1.628463 |
| Si26 | O66 | 1.614801 |
| Si26 | O93 | 1.588919 |
| O27 | H103 | 0.979406 |
| O30 | Ni100 | 1.965119 |
| O30 | Al97 | 1.775987 |
| O31 | H104 | 0.963239 |
| O32 | H105 | 0.975766 |
| O33 | H106 | 0.967430 |
| O37 | H107 | 0.983140 |
| O38 | H108 | 0.975554 |
| O40 | H109 | 0.963790 |
| O42 | H110 | 0.967188 |
| O45 | H111 | 0.975734 |
| O46 | H112 | 0.961606 |
| O47 | H113 | 0.957842 |
| O49 | H114 | 0.972291 |
| O50 | H115 | 0.973824 |
| O52 | H116 | 0.959474 |
| O53 | H117 | 0.980226 |
| O56 | Al97 | 1.698721 |
| O62 | Co99 | 1.944930 |
| O62 | Al98 | 1.788545 |
| O65 | Al97 | 1.680499 |
| O67 | Al98 | 1.694783 |
| O73 | Al98 | 1.677057 |
| O74 | Ni100 | 2.031879 |
| O74 | Al97 | 1.755795 |
| O77 | H118 | 0.979405 |
| O78 | H119 | 0.975704 |
| O79 | H120 | 0.967370 |
| O80 | H121 | 0.957100 |
| O81 | H122 | 0.971899 |
| O82 | H123 | 0.959288 |
| O83 | H124 | 0.966564 |
| O84 | H125 | 0.964239 |
| O86 | H126 | 0.962232 |
| O87 | H127 | 0.973026 |
| O90 | H128 | 0.980135 |
| O91 | H129 | 0.963466 |
| O94 | Co99 | 2.033173 |
| O94 | Al98 | 1.759602 |
| O95 | H130 | 0.984129 |
| Al97 | Ni100 | 2.591364 |
| Al98 | Co99 | 2.616677 |
| Co99 | Ni100 | 2.389301 |
| Co99 | O102 | 1.646691 |
| Co99 | O101 | 1.646480 |
| Ni100 | O102 | 1.733178 |
| Ni100 | O101 | 1.692370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16323.95494725 | Eh |
| Nuclear Repulsion | 44897.10252468 | Eh |
| Electronic Energy | -61221.05747194 | Eh |
| One Electron Energy | -111996.07454941 | Eh |
| Two Electron Energy | 50775.01707747 | Eh |
| Potential Energy | -32580.17808566 | Eh |
| Kinetic Energy | 16256.22313841 | Eh |
| Virial Ratio | 2.00416652 | |
| Dispersion correction | -0.258683074 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79898 | -6.28909 | -2.49012 |
| y | -0.69268 | -0.54054 | -1.23323 |
| z | 9.80492 | -8.69192 | 1.11300 |
| μ [Debye] | 7.60856 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16323.95494725 | Eh |
| Nuclear Repulsion | 44897.10252468 | Eh |
| <S^2> | 3.772 | (expected value: 3.75) |
| Dispersion correction | -0.258683074 | Eh |
Report data
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