GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ma2o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303723 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638345 |
| Si1 | O46 | 1.635499 |
| Si1 | O40 | 1.606387 |
| Si1 | O73 | 1.601397 |
| Si2 | O42 | 1.635559 |
| Si2 | O39 | 1.626096 |
| Si2 | O58 | 1.620102 |
| Si2 | O49 | 1.607657 |
| Si3 | O36 | 1.624803 |
| Si3 | O35 | 1.624028 |
| Si3 | O54 | 1.617634 |
| Si3 | O37 | 1.612262 |
| Si4 | O31 | 1.638729 |
| Si4 | O43 | 1.629643 |
| Si4 | O75 | 1.621827 |
| Si4 | O41 | 1.592269 |
| Si5 | O72 | 1.627513 |
| Si5 | O51 | 1.618874 |
| Si5 | O45 | 1.617976 |
| Si5 | O29 | 1.616940 |
| Si6 | O34 | 1.626974 |
| Si6 | O71 | 1.626879 |
| Si6 | O35 | 1.617674 |
| Si6 | O95 | 1.613624 |
| Si7 | O32 | 1.632002 |
| Si7 | O64 | 1.629767 |
| Si7 | O96 | 1.613865 |
| Si7 | O44 | 1.610709 |
| Si8 | O41 | 1.641699 |
| Si8 | O33 | 1.631176 |
| Si8 | O39 | 1.625817 |
| Si8 | O67 | 1.592415 |
| Si9 | O69 | 1.636579 |
| Si9 | O44 | 1.622859 |
| Si9 | O53 | 1.622410 |
| Si9 | O48 | 1.604293 |
| Si10 | O47 | 1.651863 |
| Si10 | O43 | 1.621681 |
| Si10 | O34 | 1.614925 |
| Si10 | O50 | 1.607025 |
| Si11 | O68 | 1.624815 |
| Si11 | O51 | 1.622130 |
| Si11 | O38 | 1.617421 |
| Si11 | O28 | 1.615566 |
| Si12 | O52 | 1.638561 |
| Si12 | O96 | 1.631597 |
| Si12 | O29 | 1.623539 |
| Si12 | O27 | 1.601114 |
| Si13 | O63 | 1.634375 |
| Si13 | O55 | 1.616294 |
| Si13 | O68 | 1.606985 |
| Si13 | O57 | 1.606550 |
| Si14 | O61 | 1.619209 |
| Si14 | O66 | 1.616216 |
| Si14 | O54 | 1.613804 |
| Si14 | O74 | 1.596919 |
| Si15 | O57 | 1.623462 |
| Si15 | O59 | 1.619093 |
| Si15 | O30 | 1.618272 |
| Si15 | O60 | 1.611220 |
| Si16 | O63 | 1.625524 |
| Si16 | O64 | 1.616796 |
| Si16 | O70 | 1.615781 |
| Si16 | O72 | 1.605424 |
| Si17 | O94 | 1.618362 |
| Si17 | O75 | 1.616803 |
| Si17 | O71 | 1.608906 |
| Si17 | O61 | 1.605015 |
| Si18 | O62 | 1.640625 |
| Si18 | O58 | 1.618138 |
| Si18 | O70 | 1.613196 |
| Si18 | O69 | 1.605575 |
| Si19 | O78 | 1.632932 |
| Si19 | O55 | 1.631291 |
| Si19 | O89 | 1.615577 |
| Si19 | O92 | 1.606006 |
| Si20 | O83 | 1.636664 |
| Si20 | O76 | 1.624464 |
| Si20 | O59 | 1.617078 |
| Si20 | O81 | 1.610213 |
| Si21 | O85 | 1.641020 |
| Si21 | O86 | 1.637127 |
| Si21 | O84 | 1.609676 |
| Si21 | O65 | 1.595753 |
| Si22 | O80 | 1.653391 |
| Si22 | O88 | 1.618088 |
| Si22 | O36 | 1.615931 |
| Si22 | O87 | 1.607748 |
| Si23 | O82 | 1.639699 |
| Si23 | O89 | 1.629013 |
| Si23 | O28 | 1.624310 |
| Si23 | O77 | 1.600985 |
| Si24 | O60 | 1.631135 |
| Si24 | O92 | 1.628273 |
| Si24 | O90 | 1.624118 |
| Si24 | O85 | 1.603340 |
| Si25 | O93 | 1.647599 |
| Si25 | O79 | 1.633456 |
| Si25 | O76 | 1.626392 |
| Si25 | O56 | 1.587304 |
| Si26 | O91 | 1.640634 |
| Si26 | O88 | 1.633333 |
| Si26 | O66 | 1.620387 |
| Si26 | O93 | 1.589319 |
| O27 | H109 | 0.979370 |
| O30 | Ni100 | 2.046527 |
| O30 | Al97 | 1.751879 |
| O31 | H110 | 0.963781 |
| O32 | H111 | 0.973321 |
| O33 | H112 | 0.973512 |
| O37 | H113 | 0.978468 |
| O38 | H114 | 0.977204 |
| O40 | H115 | 0.963037 |
| O42 | H116 | 0.965070 |
| O45 | H117 | 0.977727 |
| O46 | H118 | 0.962962 |
| O47 | H119 | 0.957818 |
| O49 | H120 | 0.969325 |
| O50 | H121 | 0.973622 |
| O52 | H122 | 0.960104 |
| O53 | H123 | 0.977387 |
| O56 | Al97 | 1.715281 |
| O62 | Co99 | 1.926744 |
| O62 | Al98 | 1.780522 |
| O65 | Al97 | 1.685825 |
| O67 | Al98 | 1.708077 |
| O73 | Al98 | 1.677138 |
| O74 | Ni100 | 2.098883 |
| O74 | Al97 | 1.742042 |
| O77 | H124 | 0.978874 |
| O78 | H125 | 0.972692 |
| O79 | H126 | 0.973316 |
| O80 | H127 | 0.956006 |
| O81 | H128 | 0.968562 |
| O82 | H129 | 0.959728 |
| O83 | H130 | 0.963332 |
| O84 | H131 | 0.965152 |
| O86 | H132 | 0.962860 |
| O87 | H133 | 0.974790 |
| O90 | H134 | 0.976550 |
| O91 | H135 | 0.964156 |
| O94 | Co99 | 2.034547 |
| O94 | Al98 | 1.757977 |
| O95 | H136 | 0.981454 |
| Al98 | Co99 | 2.689486 |
| Co99 | Ni100 | 2.588979 |
| Co99 | O107 | 1.751002 |
| Co99 | O108 | 1.707200 |
| Ni100 | O107 | 2.078301 |
| Ni100 | O108 | 1.981845 |
| O101 | C102 | 1.437844 |
| O101 | H104 | 0.979070 |
| C102 | H105 | 1.092344 |
| C102 | H103 | 1.091821 |
| C102 | H106 | 1.087835 |
| O107 | O108 | 1.383449 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16439.43493280 | Eh |
| Nuclear Repulsion | 46652.76114636 | Eh |
| Electronic Energy | -63092.19607916 | Eh |
| One Electron Energy | -115662.21266814 | Eh |
| Two Electron Energy | 52570.01658897 | Eh |
| Potential Energy | -32810.39960622 | Eh |
| Kinetic Energy | 16370.96467342 | Eh |
| Virial Ratio | 2.00418242 | |
| Dispersion correction | -0.274841188 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.65245 | 8.23348 | -3.41897 |
| y | -11.40165 | 9.96778 | -1.43386 |
| z | 7.53279 | -5.09235 | 2.44044 |
| μ [Debye] | 11.28200 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16439.4349328 | Eh |
| Nuclear Repulsion | 46652.76114636 | Eh |
| <S^2> | 3.767 | (expected value: 3.75) |
| Dispersion correction | -0.274841188 | Eh |
Report data
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