GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ma1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303728 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636832 |
| Si1 | O46 | 1.634888 |
| Si1 | O40 | 1.606271 |
| Si1 | O73 | 1.600134 |
| Si2 | O42 | 1.634438 |
| Si2 | O39 | 1.625643 |
| Si2 | O58 | 1.619718 |
| Si2 | O49 | 1.608678 |
| Si3 | O35 | 1.625006 |
| Si3 | O36 | 1.624349 |
| Si3 | O54 | 1.617452 |
| Si3 | O37 | 1.613594 |
| Si4 | O31 | 1.639056 |
| Si4 | O43 | 1.628040 |
| Si4 | O75 | 1.620984 |
| Si4 | O41 | 1.590527 |
| Si5 | O72 | 1.628329 |
| Si5 | O51 | 1.619756 |
| Si5 | O45 | 1.619264 |
| Si5 | O29 | 1.617801 |
| Si6 | O71 | 1.628314 |
| Si6 | O34 | 1.626855 |
| Si6 | O35 | 1.617900 |
| Si6 | O95 | 1.614939 |
| Si7 | O32 | 1.631594 |
| Si7 | O64 | 1.628105 |
| Si7 | O96 | 1.614962 |
| Si7 | O44 | 1.610788 |
| Si8 | O41 | 1.641246 |
| Si8 | O33 | 1.630484 |
| Si8 | O39 | 1.625126 |
| Si8 | O67 | 1.591455 |
| Si9 | O69 | 1.637985 |
| Si9 | O53 | 1.622232 |
| Si9 | O44 | 1.621066 |
| Si9 | O48 | 1.603564 |
| Si10 | O47 | 1.652125 |
| Si10 | O43 | 1.621705 |
| Si10 | O34 | 1.614683 |
| Si10 | O50 | 1.606618 |
| Si11 | O68 | 1.625583 |
| Si11 | O51 | 1.621582 |
| Si11 | O38 | 1.617949 |
| Si11 | O28 | 1.616746 |
| Si12 | O52 | 1.639316 |
| Si12 | O96 | 1.631261 |
| Si12 | O29 | 1.624300 |
| Si12 | O27 | 1.601596 |
| Si13 | O63 | 1.630370 |
| Si13 | O55 | 1.619474 |
| Si13 | O68 | 1.608140 |
| Si13 | O57 | 1.606253 |
| Si14 | O61 | 1.628338 |
| Si14 | O66 | 1.617037 |
| Si14 | O54 | 1.614695 |
| Si14 | O74 | 1.594644 |
| Si15 | O57 | 1.625070 |
| Si15 | O59 | 1.620153 |
| Si15 | O60 | 1.614516 |
| Si15 | O30 | 1.610770 |
| Si16 | O63 | 1.621976 |
| Si16 | O70 | 1.617276 |
| Si16 | O64 | 1.617217 |
| Si16 | O72 | 1.609134 |
| Si17 | O94 | 1.617836 |
| Si17 | O75 | 1.617715 |
| Si17 | O61 | 1.611483 |
| Si17 | O71 | 1.610320 |
| Si18 | O62 | 1.639121 |
| Si18 | O58 | 1.618859 |
| Si18 | O70 | 1.613059 |
| Si18 | O69 | 1.605508 |
| Si19 | O78 | 1.633449 |
| Si19 | O55 | 1.629991 |
| Si19 | O89 | 1.614194 |
| Si19 | O92 | 1.606563 |
| Si20 | O83 | 1.635991 |
| Si20 | O76 | 1.624041 |
| Si20 | O59 | 1.615764 |
| Si20 | O81 | 1.611465 |
| Si21 | O85 | 1.640228 |
| Si21 | O86 | 1.635358 |
| Si21 | O84 | 1.611196 |
| Si21 | O65 | 1.593737 |
| Si22 | O80 | 1.653846 |
| Si22 | O88 | 1.617774 |
| Si22 | O36 | 1.615716 |
| Si22 | O87 | 1.607331 |
| Si23 | O82 | 1.639558 |
| Si23 | O89 | 1.630271 |
| Si23 | O28 | 1.624006 |
| Si23 | O77 | 1.601038 |
| Si24 | O60 | 1.629138 |
| Si24 | O92 | 1.629064 |
| Si24 | O90 | 1.623527 |
| Si24 | O85 | 1.604283 |
| Si25 | O93 | 1.647729 |
| Si25 | O79 | 1.633435 |
| Si25 | O76 | 1.625917 |
| Si25 | O56 | 1.586646 |
| Si26 | O91 | 1.641430 |
| Si26 | O88 | 1.632468 |
| Si26 | O66 | 1.618940 |
| Si26 | O93 | 1.587876 |
| O27 | H108 | 0.980198 |
| O30 | Ni100 | 2.133976 |
| O30 | Al97 | 1.750846 |
| O31 | H109 | 0.962863 |
| O32 | H110 | 0.972404 |
| O33 | H111 | 0.970883 |
| O37 | H112 | 0.981174 |
| O38 | H113 | 0.977781 |
| O40 | H114 | 0.962311 |
| O42 | H115 | 0.963335 |
| O45 | H116 | 0.979548 |
| O46 | H117 | 0.960050 |
| O47 | H118 | 0.958462 |
| O49 | H119 | 0.970056 |
| O50 | H120 | 0.973820 |
| O52 | H121 | 0.960556 |
| O53 | H122 | 0.975396 |
| O56 | Al97 | 1.716376 |
| O62 | Co99 | 1.938375 |
| O62 | Al98 | 1.771346 |
| O65 | Al97 | 1.688772 |
| O67 | Al98 | 1.707478 |
| O73 | Al98 | 1.676616 |
| O74 | Al97 | 1.746237 |
| O77 | H123 | 0.978953 |
| O78 | H124 | 0.972402 |
| O79 | H125 | 0.970715 |
| O80 | H126 | 0.956747 |
| O81 | H127 | 0.969199 |
| O82 | H128 | 0.960024 |
| O83 | H129 | 0.961495 |
| O84 | H130 | 0.964809 |
| O86 | H131 | 0.960104 |
| O87 | H132 | 0.974286 |
| O90 | H133 | 0.975276 |
| O91 | H134 | 0.963531 |
| O94 | Co99 | 2.056060 |
| O94 | Al98 | 1.758284 |
| O95 | H135 | 0.984815 |
| Co99 | Ni100 | 2.489853 |
| Co99 | O102 | 1.531019 |
| Ni100 | O102 | 1.665508 |
| O101 | C103 | 1.439119 |
| O101 | H105 | 0.969987 |
| C103 | H106 | 1.092912 |
| C103 | H107 | 1.089503 |
| C103 | H104 | 1.088996 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.38539164 | Eh |
| Nuclear Repulsion | 45753.68961202 | Eh |
| Electronic Energy | -62118.07500365 | Eh |
| One Electron Energy | -113763.72848125 | Eh |
| Two Electron Energy | 51645.65347760 | Eh |
| Potential Energy | -32660.69171515 | Eh |
| Kinetic Energy | 16296.30632351 | Eh |
| Virial Ratio | 2.00417758 | |
| Dispersion correction | -0.272639105 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.63583 | 5.48028 | -3.15555 |
| y | -14.11076 | 12.50826 | -1.60250 |
| z | 7.75776 | -5.53855 | 2.21921 |
| μ [Debye] | 10.61801 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.38539164 | Eh |
| Nuclear Repulsion | 45753.68961202 | Eh |
| <S^2> | 1.553 | (expected value: 0.75) |
| Dispersion correction | -0.272639105 | Eh |
Report data
This HTML file
