GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303762 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635167 |
| Si1 | O46 | 1.635156 |
| Si1 | O73 | 1.604146 |
| Si1 | O40 | 1.602263 |
| Si2 | O42 | 1.634761 |
| Si2 | O39 | 1.627924 |
| Si2 | O58 | 1.622679 |
| Si2 | O49 | 1.608176 |
| Si3 | O35 | 1.629928 |
| Si3 | O36 | 1.624785 |
| Si3 | O37 | 1.613322 |
| Si3 | O54 | 1.611148 |
| Si4 | O31 | 1.637417 |
| Si4 | O43 | 1.623696 |
| Si4 | O75 | 1.620419 |
| Si4 | O41 | 1.593000 |
| Si5 | O72 | 1.628061 |
| Si5 | O45 | 1.619453 |
| Si5 | O51 | 1.618643 |
| Si5 | O29 | 1.618041 |
| Si6 | O71 | 1.632112 |
| Si6 | O34 | 1.627799 |
| Si6 | O95 | 1.614895 |
| Si6 | O35 | 1.613999 |
| Si7 | O32 | 1.630253 |
| Si7 | O64 | 1.626862 |
| Si7 | O96 | 1.615952 |
| Si7 | O44 | 1.615615 |
| Si8 | O41 | 1.636732 |
| Si8 | O33 | 1.626752 |
| Si8 | O39 | 1.624411 |
| Si8 | O67 | 1.594915 |
| Si9 | O69 | 1.641671 |
| Si9 | O53 | 1.623132 |
| Si9 | O44 | 1.617973 |
| Si9 | O48 | 1.605866 |
| Si10 | O47 | 1.651161 |
| Si10 | O43 | 1.622990 |
| Si10 | O34 | 1.613075 |
| Si10 | O50 | 1.606341 |
| Si11 | O68 | 1.623182 |
| Si11 | O51 | 1.622476 |
| Si11 | O38 | 1.617850 |
| Si11 | O28 | 1.615590 |
| Si12 | O52 | 1.638497 |
| Si12 | O96 | 1.632442 |
| Si12 | O29 | 1.624083 |
| Si12 | O27 | 1.602058 |
| Si13 | O63 | 1.624976 |
| Si13 | O57 | 1.613177 |
| Si13 | O55 | 1.612258 |
| Si13 | O68 | 1.610121 |
| Si14 | O61 | 1.631995 |
| Si14 | O66 | 1.621036 |
| Si14 | O54 | 1.617345 |
| Si14 | O74 | 1.575559 |
| Si15 | O30 | 1.632327 |
| Si15 | O57 | 1.620746 |
| Si15 | O59 | 1.617408 |
| Si15 | O60 | 1.607954 |
| Si16 | O70 | 1.627382 |
| Si16 | O63 | 1.614234 |
| Si16 | O64 | 1.613057 |
| Si16 | O72 | 1.610092 |
| Si17 | O94 | 1.634286 |
| Si17 | O75 | 1.615140 |
| Si17 | O71 | 1.606957 |
| Si17 | O61 | 1.604043 |
| Si18 | O62 | 1.659444 |
| Si18 | O58 | 1.619434 |
| Si18 | O70 | 1.606861 |
| Si18 | O69 | 1.603648 |
| Si19 | O78 | 1.631415 |
| Si19 | O55 | 1.628745 |
| Si19 | O89 | 1.617788 |
| Si19 | O92 | 1.607904 |
| Si20 | O83 | 1.635582 |
| Si20 | O76 | 1.623613 |
| Si20 | O59 | 1.620348 |
| Si20 | O81 | 1.611480 |
| Si21 | O85 | 1.642512 |
| Si21 | O86 | 1.637497 |
| Si21 | O84 | 1.607334 |
| Si21 | O65 | 1.595630 |
| Si22 | O80 | 1.654557 |
| Si22 | O88 | 1.617326 |
| Si22 | O36 | 1.615378 |
| Si22 | O87 | 1.607339 |
| Si23 | O82 | 1.639459 |
| Si23 | O89 | 1.628688 |
| Si23 | O28 | 1.624932 |
| Si23 | O77 | 1.601440 |
| Si24 | O60 | 1.635876 |
| Si24 | O92 | 1.624918 |
| Si24 | O90 | 1.624442 |
| Si24 | O85 | 1.602541 |
| Si25 | O93 | 1.646244 |
| Si25 | O79 | 1.632790 |
| Si25 | O76 | 1.631260 |
| Si25 | O56 | 1.586593 |
| Si26 | O91 | 1.644945 |
| Si26 | O88 | 1.632783 |
| Si26 | O66 | 1.617453 |
| Si26 | O93 | 1.590303 |
| O27 | H107 | 0.980403 |
| O30 | Cu100 | 1.806730 |
| O30 | Al97 | 1.759257 |
| O31 | H108 | 0.962260 |
| O32 | H109 | 0.974884 |
| O33 | H110 | 0.969253 |
| O37 | H111 | 0.980791 |
| O38 | H112 | 0.976246 |
| O40 | H113 | 0.962187 |
| O42 | H114 | 0.967521 |
| O45 | H115 | 0.978393 |
| O46 | H116 | 0.959567 |
| O47 | H117 | 0.958653 |
| O49 | H118 | 0.972392 |
| O50 | H119 | 0.973264 |
| O52 | H120 | 0.960579 |
| O53 | H121 | 0.979542 |
| O56 | Al97 | 1.719042 |
| O62 | Co99 | 1.889783 |
| O62 | Al98 | 1.805173 |
| O65 | Al97 | 1.690898 |
| O67 | Al98 | 1.691762 |
| O73 | Al98 | 1.671835 |
| O74 | Al97 | 1.729222 |
| O77 | H122 | 0.978711 |
| O78 | H123 | 0.973295 |
| O79 | H124 | 0.972822 |
| O80 | H125 | 0.955713 |
| O81 | H126 | 0.970507 |
| O82 | H127 | 0.959293 |
| O83 | H128 | 0.964215 |
| O84 | H129 | 0.965000 |
| O86 | H130 | 0.961415 |
| O87 | H131 | 0.973441 |
| O90 | H132 | 0.976903 |
| O91 | H133 | 0.965000 |
| O94 | Co99 | 1.977501 |
| O94 | Al98 | 1.771524 |
| O95 | H134 | 0.984043 |
| Al97 | Cu100 | 2.653526 |
| Al98 | Co99 | 2.600876 |
| Co99 | Cu100 | 2.646158 |
| Co99 | O101 | 1.529268 |
| Cu100 | O101 | 1.734496 |
| C102 | H104 | 1.082576 |
| C102 | H103 | 1.082255 |
| C102 | H105 | 1.082221 |
| C102 | H106 | 1.080998 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16421.40373355 | Eh |
| Nuclear Repulsion | 44874.64997860 | Eh |
| Electronic Energy | -61296.05371215 | Eh |
| One Electron Energy | -112092.53594719 | Eh |
| Two Electron Energy | 50796.48223504 | Eh |
| Potential Energy | -32773.83323038 | Eh |
| Kinetic Energy | 16352.42949683 | Eh |
| Virial Ratio | 2.00421798 | |
| Dispersion correction | -0.261180971 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.08100 | 9.82599 | -3.25501 |
| y | -5.96727 | 5.42822 | -0.53905 |
| z | 8.24057 | -6.11780 | 2.12277 |
| μ [Debye] | 9.97208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16421.40373355 | Eh |
| Nuclear Repulsion | 44874.6499786 | Eh |
| Dispersion correction | -0.261180971 | Eh |
Report data
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