GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa3_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303729 |
| 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 | 1.639571 |
| Si1 | O46 | 1.630379 |
| Si1 | O40 | 1.614061 |
| Si1 | O73 | 1.591596 |
| Si2 | O42 | 1.637086 |
| Si2 | O39 | 1.622142 |
| Si2 | O58 | 1.621096 |
| Si2 | O49 | 1.610583 |
| Si3 | O36 | 1.626465 |
| Si3 | O54 | 1.621339 |
| Si3 | O35 | 1.620595 |
| Si3 | O37 | 1.612785 |
| Si4 | O31 | 1.641330 |
| Si4 | O43 | 1.630939 |
| Si4 | O75 | 1.626403 |
| Si4 | O41 | 1.588239 |
| Si5 | O72 | 1.625812 |
| Si5 | O51 | 1.619481 |
| Si5 | O45 | 1.616523 |
| Si5 | O29 | 1.616414 |
| Si6 | O34 | 1.626915 |
| Si6 | O71 | 1.622134 |
| Si6 | O35 | 1.621402 |
| Si6 | O95 | 1.614131 |
| Si7 | O32 | 1.632335 |
| Si7 | O64 | 1.631203 |
| Si7 | O96 | 1.614907 |
| Si7 | O44 | 1.610018 |
| Si8 | O41 | 1.649645 |
| Si8 | O33 | 1.633917 |
| Si8 | O39 | 1.628620 |
| Si8 | O67 | 1.586170 |
| Si9 | O69 | 1.631435 |
| Si9 | O44 | 1.627291 |
| Si9 | O53 | 1.623918 |
| Si9 | O48 | 1.606186 |
| Si10 | O47 | 1.652847 |
| Si10 | O43 | 1.620195 |
| Si10 | O34 | 1.616119 |
| Si10 | O50 | 1.607741 |
| Si11 | O68 | 1.626051 |
| Si11 | O51 | 1.621111 |
| Si11 | O38 | 1.616949 |
| Si11 | O28 | 1.615630 |
| Si12 | O52 | 1.638511 |
| Si12 | O96 | 1.632172 |
| Si12 | O29 | 1.623905 |
| Si12 | O27 | 1.601028 |
| Si13 | O63 | 1.629598 |
| Si13 | O55 | 1.612606 |
| Si13 | O57 | 1.612358 |
| Si13 | O68 | 1.607920 |
| Si14 | O66 | 1.613656 |
| Si14 | O54 | 1.611899 |
| Si14 | O61 | 1.609275 |
| Si14 | O74 | 1.602114 |
| Si15 | O30 | 1.624986 |
| Si15 | O57 | 1.622366 |
| Si15 | O59 | 1.619894 |
| Si15 | O60 | 1.608075 |
| Si16 | O63 | 1.626021 |
| Si16 | O64 | 1.614826 |
| Si16 | O70 | 1.611931 |
| Si16 | O72 | 1.605485 |
| Si17 | O71 | 1.615196 |
| Si17 | O75 | 1.611275 |
| Si17 | O94 | 1.607330 |
| Si17 | O61 | 1.603573 |
| Si18 | O62 | 1.621788 |
| Si18 | O70 | 1.619193 |
| Si18 | O58 | 1.615186 |
| Si18 | O69 | 1.612480 |
| Si19 | O78 | 1.631537 |
| Si19 | O55 | 1.630790 |
| Si19 | O89 | 1.616660 |
| Si19 | O92 | 1.608322 |
| Si20 | O83 | 1.635890 |
| Si20 | O76 | 1.625369 |
| Si20 | O59 | 1.618828 |
| Si20 | O81 | 1.610349 |
| Si21 | O85 | 1.639472 |
| Si21 | O86 | 1.636769 |
| Si21 | O84 | 1.608121 |
| Si21 | O65 | 1.597760 |
| Si22 | O80 | 1.651816 |
| Si22 | O88 | 1.620581 |
| Si22 | O36 | 1.614962 |
| Si22 | O87 | 1.606832 |
| Si23 | O82 | 1.639411 |
| Si23 | O89 | 1.629613 |
| Si23 | O28 | 1.624731 |
| Si23 | O77 | 1.601043 |
| Si24 | O60 | 1.634691 |
| Si24 | O92 | 1.625474 |
| Si24 | O90 | 1.624310 |
| Si24 | O85 | 1.603117 |
| Si25 | O93 | 1.644078 |
| Si25 | O79 | 1.631410 |
| Si25 | O76 | 1.626994 |
| Si25 | O56 | 1.588724 |
| Si26 | O91 | 1.640382 |
| Si26 | O88 | 1.629744 |
| Si26 | O66 | 1.620977 |
| Si26 | O93 | 1.589537 |
| O27 | H109 | 0.979756 |
| O30 | Ni100 | 2.023477 |
| O30 | Al97 | 1.756342 |
| O31 | H110 | 0.964321 |
| O32 | H111 | 0.972978 |
| O33 | H112 | 0.974633 |
| O37 | H113 | 0.979833 |
| O38 | H114 | 0.975788 |
| O40 | H115 | 0.964595 |
| O42 | H116 | 0.965149 |
| O45 | H117 | 0.975708 |
| O46 | H118 | 0.954943 |
| O47 | H119 | 0.956942 |
| O49 | H120 | 0.970382 |
| O50 | H121 | 0.975240 |
| O52 | H122 | 0.959309 |
| O53 | H123 | 0.978151 |
| O56 | Al97 | 1.709215 |
| O62 | Co99 | 2.109934 |
| O62 | Al98 | 1.756338 |
| O65 | Al97 | 1.684332 |
| O67 | Al98 | 1.719002 |
| O73 | Al98 | 1.681806 |
| O74 | Ni100 | 2.152818 |
| O74 | Al97 | 1.745529 |
| O77 | H124 | 0.979225 |
| O78 | H125 | 0.972895 |
| O79 | H126 | 0.971165 |
| O80 | H127 | 0.956340 |
| O81 | H128 | 0.970221 |
| O82 | H129 | 0.959893 |
| O83 | H130 | 0.964774 |
| O84 | H131 | 0.964510 |
| O86 | H132 | 0.962261 |
| O87 | H133 | 0.972251 |
| O90 | H134 | 0.977477 |
| O91 | H135 | 0.963535 |
| O94 | Co99 | 2.006186 |
| O94 | Al98 | 1.749739 |
| O95 | H136 | 0.982408 |
| Al98 | Co99 | 2.582295 |
| Co99 | Ni100 | 2.363201 |
| Co99 | O107 | 1.884250 |
| Co99 | O101 | 1.656183 |
| Co99 | O108 | 1.581347 |
| Ni100 | O107 | 1.964851 |
| Ni100 | O108 | 1.707172 |
| O101 | C102 | 1.401435 |
| C102 | H103 | 1.094757 |
| C102 | H105 | 1.094269 |
| C102 | H106 | 1.093988 |
| H104 | O107 | 0.978339 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16439.46184739 | Eh |
| Nuclear Repulsion | 46638.67279956 | Eh |
| Electronic Energy | -63078.13464695 | Eh |
| One Electron Energy | -115631.57799202 | Eh |
| Two Electron Energy | 52553.44334507 | Eh |
| Potential Energy | -32810.40202351 | Eh |
| Kinetic Energy | 16370.94017612 | Eh |
| Virial Ratio | 2.00418557 | |
| Dispersion correction | -0.274479045 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.88387 | 5.45763 | -3.42624 |
| y | -2.90585 | 0.88731 | -2.01855 |
| z | 8.32695 | -5.83892 | 2.48803 |
| μ [Debye] | 11.92317 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16439.46184739 | Eh |
| Nuclear Repulsion | 46638.67279956 | Eh |
| <S^2> | 3.841 | (expected value: 3.75) |
| Dispersion correction | -0.274479045 | Eh |
Report data
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