GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_rc2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303716 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635781 |
| Si1 | O46 | 1.634446 |
| Si1 | O40 | 1.604423 |
| Si1 | O73 | 1.600864 |
| Si2 | O42 | 1.634973 |
| Si2 | O39 | 1.626191 |
| Si2 | O58 | 1.621177 |
| Si2 | O49 | 1.608882 |
| Si3 | O36 | 1.627625 |
| Si3 | O35 | 1.625495 |
| Si3 | O54 | 1.617340 |
| Si3 | O37 | 1.614906 |
| Si4 | O31 | 1.639612 |
| Si4 | O43 | 1.626517 |
| Si4 | O75 | 1.617945 |
| Si4 | O41 | 1.593411 |
| Si5 | O72 | 1.628246 |
| Si5 | O45 | 1.619962 |
| Si5 | O51 | 1.619201 |
| Si5 | O29 | 1.618496 |
| Si6 | O34 | 1.628663 |
| Si6 | O71 | 1.624345 |
| Si6 | O35 | 1.617949 |
| Si6 | O95 | 1.615009 |
| Si7 | O32 | 1.631327 |
| Si7 | O64 | 1.626787 |
| Si7 | O96 | 1.615796 |
| Si7 | O44 | 1.613166 |
| Si8 | O41 | 1.636165 |
| Si8 | O33 | 1.628990 |
| Si8 | O39 | 1.626043 |
| Si8 | O67 | 1.594479 |
| Si9 | O69 | 1.637567 |
| Si9 | O53 | 1.622810 |
| Si9 | O44 | 1.619743 |
| Si9 | O48 | 1.606028 |
| Si10 | O47 | 1.652104 |
| Si10 | O43 | 1.621664 |
| Si10 | O34 | 1.613445 |
| Si10 | O50 | 1.607301 |
| Si11 | O68 | 1.624764 |
| Si11 | O51 | 1.621851 |
| Si11 | O38 | 1.619320 |
| Si11 | O28 | 1.617196 |
| Si12 | O52 | 1.639121 |
| Si12 | O96 | 1.631834 |
| Si12 | O29 | 1.624413 |
| Si12 | O27 | 1.602218 |
| Si13 | O63 | 1.624401 |
| Si13 | O55 | 1.614480 |
| Si13 | O57 | 1.612930 |
| Si13 | O68 | 1.611918 |
| Si14 | O66 | 1.621653 |
| Si14 | O61 | 1.621451 |
| Si14 | O54 | 1.618397 |
| Si14 | O74 | 1.593993 |
| Si15 | O30 | 1.623566 |
| Si15 | O57 | 1.621319 |
| Si15 | O59 | 1.617848 |
| Si15 | O60 | 1.610309 |
| Si16 | O70 | 1.622249 |
| Si16 | O63 | 1.618068 |
| Si16 | O64 | 1.615081 |
| Si16 | O72 | 1.611060 |
| Si17 | O75 | 1.618455 |
| Si17 | O94 | 1.614418 |
| Si17 | O71 | 1.612197 |
| Si17 | O61 | 1.607713 |
| Si18 | O62 | 1.645497 |
| Si18 | O58 | 1.617899 |
| Si18 | O70 | 1.612825 |
| Si18 | O69 | 1.607443 |
| Si19 | O78 | 1.631737 |
| Si19 | O55 | 1.627628 |
| Si19 | O89 | 1.616915 |
| Si19 | O92 | 1.608328 |
| Si20 | O83 | 1.634778 |
| Si20 | O76 | 1.623426 |
| Si20 | O59 | 1.618254 |
| Si20 | O81 | 1.610961 |
| Si21 | O85 | 1.638908 |
| Si21 | O86 | 1.637067 |
| Si21 | O84 | 1.607438 |
| Si21 | O65 | 1.596546 |
| Si22 | O80 | 1.654434 |
| Si22 | O88 | 1.618890 |
| Si22 | O36 | 1.614939 |
| Si22 | O87 | 1.608231 |
| Si23 | O82 | 1.639844 |
| Si23 | O89 | 1.629242 |
| Si23 | O28 | 1.624891 |
| Si23 | O77 | 1.601940 |
| Si24 | O60 | 1.634072 |
| Si24 | O90 | 1.623701 |
| Si24 | O92 | 1.623443 |
| Si24 | O85 | 1.603678 |
| Si25 | O93 | 1.641752 |
| Si25 | O79 | 1.631659 |
| Si25 | O76 | 1.627889 |
| Si25 | O56 | 1.589438 |
| Si26 | O91 | 1.642717 |
| Si26 | O88 | 1.630786 |
| Si26 | O66 | 1.617178 |
| Si26 | O93 | 1.592017 |
| O27 | H107 | 0.981455 |
| O30 | Ni100 | 1.942377 |
| O30 | Al97 | 1.772133 |
| O31 | H108 | 0.963231 |
| O32 | H109 | 0.973827 |
| O33 | H110 | 0.968577 |
| O37 | H111 | 0.982823 |
| O38 | H112 | 0.978753 |
| O40 | H113 | 0.962887 |
| O42 | H114 | 0.965285 |
| O45 | H115 | 0.979556 |
| O46 | H116 | 0.958533 |
| O47 | H117 | 0.957740 |
| O49 | H118 | 0.971252 |
| O50 | H119 | 0.973756 |
| O52 | H120 | 0.960718 |
| O53 | H121 | 0.977585 |
| O56 | Al97 | 1.704356 |
| O62 | Co99 | 1.901150 |
| O62 | Al98 | 1.796956 |
| O65 | Al97 | 1.687647 |
| O67 | Al98 | 1.693448 |
| O73 | Al98 | 1.678376 |
| O74 | Al97 | 1.746345 |
| O77 | H122 | 0.980530 |
| O78 | H123 | 0.972390 |
| O79 | H124 | 0.970176 |
| O80 | H125 | 0.957281 |
| O81 | H126 | 0.969420 |
| O82 | H127 | 0.960029 |
| O83 | H128 | 0.961935 |
| O84 | H129 | 0.964573 |
| O86 | H130 | 0.960992 |
| O87 | H131 | 0.975487 |
| O90 | H132 | 0.975534 |
| O91 | H133 | 0.964297 |
| O94 | Co99 | 2.129839 |
| O94 | Al98 | 1.748754 |
| O95 | H134 | 0.983044 |
| Al97 | Ni100 | 2.610926 |
| Al98 | Co99 | 2.585125 |
| Co99 | O101 | 1.520041 |
| Ni100 | O101 | 1.614302 |
| C102 | H104 | 1.083055 |
| C102 | H105 | 1.082481 |
| C102 | H103 | 1.082142 |
| C102 | H106 | 1.081092 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16289.27789692 | Eh |
| Nuclear Repulsion | 44741.73564512 | Eh |
| Electronic Energy | -61031.01354204 | Eh |
| One Electron Energy | -111637.90460542 | Eh |
| Two Electron Energy | 50606.89106338 | Eh |
| Potential Energy | -32511.18479162 | Eh |
| Kinetic Energy | 16221.90689470 | Eh |
| Virial Ratio | 2.00415309 | |
| Dispersion correction | -0.261098086 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.86461 | 7.99027 | -2.87434 |
| y | -9.98430 | 8.69524 | -1.28906 |
| z | 8.10670 | -5.95214 | 2.15456 |
| μ [Debye] | 9.70076 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16289.27789692 | Eh |
| Nuclear Repulsion | 44741.73564512 | Eh |
| <S^2> | 1.985 | (expected value: 0.75) |
| Dispersion correction | -0.261098086 | Eh |
Report data
This HTML file
