GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ma2o2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303724 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639199 |
| Si1 | O46 | 1.635510 |
| Si1 | O40 | 1.606898 |
| Si1 | O73 | 1.599895 |
| Si2 | O42 | 1.635270 |
| Si2 | O39 | 1.625385 |
| Si2 | O58 | 1.619247 |
| Si2 | O49 | 1.608945 |
| Si3 | O36 | 1.627851 |
| Si3 | O35 | 1.622215 |
| Si3 | O54 | 1.621584 |
| Si3 | O37 | 1.612762 |
| Si4 | O31 | 1.639967 |
| Si4 | O43 | 1.630709 |
| Si4 | O75 | 1.619607 |
| Si4 | O41 | 1.592080 |
| Si5 | O72 | 1.626199 |
| Si5 | O51 | 1.620070 |
| Si5 | O45 | 1.617675 |
| Si5 | O29 | 1.616273 |
| Si6 | O34 | 1.628027 |
| Si6 | O71 | 1.624226 |
| Si6 | O35 | 1.619813 |
| Si6 | O95 | 1.612786 |
| Si7 | O32 | 1.631630 |
| Si7 | O64 | 1.630323 |
| Si7 | O96 | 1.614725 |
| Si7 | O44 | 1.609100 |
| Si8 | O41 | 1.642712 |
| Si8 | O33 | 1.631152 |
| Si8 | O39 | 1.626723 |
| Si8 | O67 | 1.591137 |
| Si9 | O69 | 1.635865 |
| Si9 | O44 | 1.623913 |
| Si9 | O53 | 1.622684 |
| Si9 | O48 | 1.603419 |
| Si10 | O47 | 1.652003 |
| Si10 | O43 | 1.621354 |
| Si10 | O34 | 1.614847 |
| Si10 | O50 | 1.607818 |
| Si11 | O68 | 1.625666 |
| Si11 | O51 | 1.620779 |
| Si11 | O38 | 1.617585 |
| Si11 | O28 | 1.615951 |
| Si12 | O52 | 1.638903 |
| Si12 | O96 | 1.630337 |
| Si12 | O29 | 1.623904 |
| Si12 | O27 | 1.601103 |
| Si13 | O63 | 1.630818 |
| Si13 | O55 | 1.615939 |
| Si13 | O57 | 1.610730 |
| Si13 | O68 | 1.606325 |
| Si14 | O66 | 1.618408 |
| Si14 | O54 | 1.613399 |
| Si14 | O61 | 1.608379 |
| Si14 | O74 | 1.607959 |
| Si15 | O30 | 1.623836 |
| Si15 | O57 | 1.621393 |
| Si15 | O59 | 1.619593 |
| Si15 | O60 | 1.608159 |
| Si16 | O63 | 1.627913 |
| Si16 | O64 | 1.615736 |
| Si16 | O70 | 1.613746 |
| Si16 | O72 | 1.606180 |
| Si17 | O75 | 1.617984 |
| Si17 | O94 | 1.614757 |
| Si17 | O71 | 1.610991 |
| Si17 | O61 | 1.603092 |
| Si18 | O62 | 1.633473 |
| Si18 | O58 | 1.618786 |
| Si18 | O70 | 1.616810 |
| Si18 | O69 | 1.606238 |
| Si19 | O78 | 1.631837 |
| Si19 | O55 | 1.630965 |
| Si19 | O89 | 1.615004 |
| Si19 | O92 | 1.607423 |
| Si20 | O83 | 1.635694 |
| Si20 | O76 | 1.624209 |
| Si20 | O59 | 1.618009 |
| Si20 | O81 | 1.610052 |
| Si21 | O85 | 1.640424 |
| Si21 | O86 | 1.636022 |
| Si21 | O84 | 1.608317 |
| Si21 | O65 | 1.597351 |
| Si22 | O80 | 1.652699 |
| Si22 | O88 | 1.620130 |
| Si22 | O36 | 1.615271 |
| Si22 | O87 | 1.608138 |
| Si23 | O82 | 1.639204 |
| Si23 | O89 | 1.629799 |
| Si23 | O28 | 1.624123 |
| Si23 | O77 | 1.601030 |
| Si24 | O60 | 1.634005 |
| Si24 | O92 | 1.626101 |
| Si24 | O90 | 1.623056 |
| Si24 | O85 | 1.602314 |
| Si25 | O93 | 1.644560 |
| Si25 | O79 | 1.631932 |
| Si25 | O76 | 1.627349 |
| Si25 | O56 | 1.588884 |
| Si26 | O91 | 1.640568 |
| Si26 | O88 | 1.631775 |
| Si26 | O66 | 1.618993 |
| Si26 | O93 | 1.591096 |
| O27 | H109 | 0.978890 |
| O30 | Ni100 | 1.942070 |
| O30 | Al97 | 1.761848 |
| O31 | H110 | 0.963838 |
| O32 | H111 | 0.972786 |
| O33 | H112 | 0.972263 |
| O37 | H113 | 0.979201 |
| O38 | H114 | 0.976881 |
| O40 | H115 | 0.963627 |
| O42 | H116 | 0.963844 |
| O45 | H117 | 0.977019 |
| O46 | H118 | 0.962210 |
| O47 | H119 | 0.956391 |
| O49 | H120 | 0.968995 |
| O50 | H121 | 0.973963 |
| O52 | H122 | 0.959892 |
| O53 | H123 | 0.976700 |
| O56 | Al97 | 1.712660 |
| O62 | Co99 | 1.928175 |
| O62 | Al98 | 1.778719 |
| O65 | Al97 | 1.682104 |
| O67 | Al98 | 1.709848 |
| O73 | Al98 | 1.678412 |
| O74 | Ni100 | 2.045700 |
| O74 | Al97 | 1.756785 |
| O77 | H124 | 0.978776 |
| O78 | H125 | 0.972425 |
| O79 | H126 | 0.972147 |
| O80 | H127 | 0.956119 |
| O81 | H128 | 0.968980 |
| O82 | H129 | 0.959894 |
| O83 | H130 | 0.963506 |
| O84 | H131 | 0.964251 |
| O86 | H132 | 0.962230 |
| O87 | H133 | 0.974521 |
| O90 | H134 | 0.975928 |
| O91 | H135 | 0.963730 |
| O94 | Co99 | 2.043199 |
| O94 | Al98 | 1.759834 |
| O95 | H136 | 0.979290 |
| Al97 | Ni100 | 2.644671 |
| Al98 | Co99 | 2.675437 |
| Co99 | O107 | 1.851336 |
| Co99 | O108 | 1.692435 |
| Ni100 | O107 | 1.987410 |
| Ni100 | O108 | 1.751597 |
| O101 | C102 | 1.435822 |
| O101 | H104 | 0.976408 |
| C102 | H105 | 1.092166 |
| C102 | H103 | 1.091616 |
| C102 | H106 | 1.087999 |
| O107 | O108 | 1.363366 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16439.43415175 | Eh |
| Nuclear Repulsion | 46629.77290210 | Eh |
| Electronic Energy | -63069.20705386 | Eh |
| One Electron Energy | -115616.79728428 | Eh |
| Two Electron Energy | 52547.59023042 | Eh |
| Potential Energy | -32810.54245048 | Eh |
| Kinetic Energy | 16371.10829873 | Eh |
| Virial Ratio | 2.00417356 | |
| Dispersion correction | -0.274869753 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.70128 | 8.48824 | -3.21303 |
| y | -11.04482 | 9.47621 | -1.56861 |
| z | 6.77473 | -4.28503 | 2.48971 |
| μ [Debye] | 11.07442 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16439.43415175 | Eh |
| Nuclear Repulsion | 46629.7729021 | Eh |
| <S^2> | 1.193 | (expected value: 0.75) |
| Dispersion correction | -0.274869753 | Eh |
Report data
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