GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wto1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303711 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635342 |
| Si1 | O48 | 1.634180 |
| Si1 | O40 | 1.605938 |
| Si1 | O73 | 1.601965 |
| Si2 | O42 | 1.634855 |
| Si2 | O39 | 1.627068 |
| Si2 | O58 | 1.618579 |
| Si2 | O49 | 1.609250 |
| Si3 | O36 | 1.624694 |
| Si3 | O35 | 1.623942 |
| Si3 | O54 | 1.620365 |
| Si3 | O37 | 1.613925 |
| Si4 | O31 | 1.638214 |
| Si4 | O43 | 1.626881 |
| Si4 | O75 | 1.623287 |
| Si4 | O41 | 1.589589 |
| Si5 | O72 | 1.626790 |
| Si5 | O45 | 1.619782 |
| Si5 | O51 | 1.619234 |
| Si5 | O29 | 1.618683 |
| Si6 | O71 | 1.628775 |
| Si6 | O34 | 1.626680 |
| Si6 | O35 | 1.619271 |
| Si6 | O95 | 1.615506 |
| Si7 | O32 | 1.630511 |
| Si7 | O64 | 1.629824 |
| Si7 | O96 | 1.616955 |
| Si7 | O44 | 1.614419 |
| Si8 | O41 | 1.640781 |
| Si8 | O33 | 1.629670 |
| Si8 | O39 | 1.623105 |
| Si8 | O67 | 1.592621 |
| Si9 | O69 | 1.638297 |
| Si9 | O53 | 1.624089 |
| Si9 | O44 | 1.620072 |
| Si9 | O48 | 1.605900 |
| Si10 | O47 | 1.652428 |
| Si10 | O43 | 1.620723 |
| Si10 | O34 | 1.615355 |
| Si10 | O50 | 1.606835 |
| Si11 | O68 | 1.624048 |
| Si11 | O51 | 1.621468 |
| Si11 | O38 | 1.619021 |
| Si11 | O28 | 1.617146 |
| Si12 | O52 | 1.639518 |
| Si12 | O96 | 1.631471 |
| Si12 | O29 | 1.624606 |
| Si12 | O27 | 1.602982 |
| Si13 | O63 | 1.628472 |
| Si13 | O57 | 1.615912 |
| Si13 | O68 | 1.613720 |
| Si13 | O55 | 1.610476 |
| Si14 | O61 | 1.634210 |
| Si14 | O66 | 1.614006 |
| Si14 | O54 | 1.613279 |
| Si14 | O74 | 1.592487 |
| Si15 | O59 | 1.629271 |
| Si15 | O57 | 1.626899 |
| Si15 | O30 | 1.613635 |
| Si15 | O60 | 1.606445 |
| Si16 | O70 | 1.621285 |
| Si16 | O63 | 1.621282 |
| Si16 | O64 | 1.613861 |
| Si16 | O72 | 1.613297 |
| Si17 | O61 | 1.618526 |
| Si17 | O94 | 1.615342 |
| Si17 | O75 | 1.614001 |
| Si17 | O71 | 1.613268 |
| Si18 | O62 | 1.637562 |
| Si18 | O58 | 1.619315 |
| Si18 | O70 | 1.611761 |
| Si18 | O69 | 1.607449 |
| Si19 | O55 | 1.631157 |
| Si19 | O78 | 1.630746 |
| Si19 | O89 | 1.618205 |
| Si19 | O92 | 1.609001 |
| Si20 | O83 | 1.634686 |
| Si20 | O76 | 1.626234 |
| Si20 | O59 | 1.616598 |
| Si20 | O81 | 1.613004 |
| Si21 | O85 | 1.638650 |
| Si21 | O86 | 1.638073 |
| Si21 | O84 | 1.608635 |
| Si21 | O65 | 1.595573 |
| Si22 | O80 | 1.653258 |
| Si22 | O88 | 1.618768 |
| Si22 | O36 | 1.615833 |
| Si22 | O87 | 1.606813 |
| Si23 | O82 | 1.640226 |
| Si23 | O89 | 1.628961 |
| Si23 | O28 | 1.625092 |
| Si23 | O77 | 1.602573 |
| Si24 | O60 | 1.635711 |
| Si24 | O90 | 1.625575 |
| Si24 | O92 | 1.624307 |
| Si24 | O85 | 1.602546 |
| Si25 | O93 | 1.647921 |
| Si25 | O79 | 1.632534 |
| Si25 | O76 | 1.626495 |
| Si25 | O56 | 1.585305 |
| Si26 | O91 | 1.641005 |
| Si26 | O88 | 1.630190 |
| Si26 | O66 | 1.622891 |
| Si26 | O93 | 1.586631 |
| O27 | H105 | 0.982857 |
| O30 | Al97 | 1.754679 |
| O31 | H106 | 0.962075 |
| O32 | H107 | 0.973568 |
| O33 | H108 | 0.969821 |
| O37 | H109 | 0.983862 |
| O38 | H110 | 0.976742 |
| O40 | H111 | 0.962855 |
| O42 | H112 | 0.964540 |
| O45 | H113 | 0.978102 |
| O46 | H114 | 0.959820 |
| O47 | H115 | 0.958643 |
| O49 | H116 | 0.971202 |
| O50 | H117 | 0.975484 |
| O52 | H118 | 0.960833 |
| O53 | H119 | 0.978656 |
| O56 | Al97 | 1.713820 |
| O62 | Co99 | 1.983922 |
| O62 | Al98 | 1.769474 |
| O65 | Al97 | 1.685870 |
| O67 | Al98 | 1.697236 |
| O73 | Al98 | 1.678823 |
| O74 | Al97 | 1.746461 |
| O77 | H120 | 0.980915 |
| O78 | H121 | 0.972952 |
| O79 | H122 | 0.971492 |
| O80 | H123 | 0.957387 |
| O81 | H124 | 0.971672 |
| O82 | H125 | 0.960212 |
| O83 | H126 | 0.964400 |
| O84 | H127 | 0.963962 |
| O86 | H128 | 0.960731 |
| O87 | H129 | 0.974570 |
| O90 | H130 | 0.976892 |
| O91 | H131 | 0.963163 |
| O94 | Co99 | 2.065438 |
| O94 | Al98 | 1.764768 |
| O95 | H132 | 0.986727 |
| Al98 | Co99 | 2.625280 |
| Co99 | Ni100 | 2.316228 |
| Co99 | O104 | 1.574482 |
| Ni100 | O104 | 1.754472 |
| O101 | H103 | 0.973236 |
| O101 | H102 | 0.966406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16325.17636731 | Eh |
| Nuclear Repulsion | 45039.88296203 | Eh |
| Electronic Energy | -61365.05932934 | Eh |
| One Electron Energy | -112285.94071302 | Eh |
| Two Electron Energy | 50920.88138368 | Eh |
| Potential Energy | -32582.40927194 | Eh |
| Kinetic Energy | 16257.23290463 | Eh |
| Virial Ratio | 2.00417928 | |
| Dispersion correction | -0.265339159 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.75922 | -8.40237 | -2.64315 |
| y | -2.56433 | 1.60050 | -0.96383 |
| z | 11.63285 | -9.85193 | 1.78092 |
| μ [Debye] | 8.46341 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16325.17636731 | Eh |
| Nuclear Repulsion | 45039.88296203 | Eh |
| <S^2> | 3.837 | (expected value: 3.75) |
| Dispersion correction | -0.265339159 | Eh |
Report data
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