GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303774 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoCuO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636262 |
| Si1 | O46 | 1.635664 |
| Si1 | O40 | 1.605435 |
| Si1 | O73 | 1.599501 |
| Si2 | O42 | 1.636488 |
| Si2 | O39 | 1.630562 |
| Si2 | O58 | 1.617803 |
| Si2 | O49 | 1.610743 |
| Si3 | O35 | 1.626950 |
| Si3 | O54 | 1.623996 |
| Si3 | O36 | 1.623869 |
| Si3 | O37 | 1.615828 |
| Si4 | O31 | 1.638443 |
| Si4 | O43 | 1.626915 |
| Si4 | O75 | 1.626422 |
| Si4 | O41 | 1.586196 |
| Si5 | O72 | 1.625493 |
| Si5 | O51 | 1.620068 |
| Si5 | O45 | 1.619795 |
| Si5 | O29 | 1.617992 |
| Si6 | O71 | 1.626987 |
| Si6 | O34 | 1.620723 |
| Si6 | O35 | 1.617314 |
| Si6 | O95 | 1.611734 |
| Si7 | O32 | 1.632956 |
| Si7 | O64 | 1.627570 |
| Si7 | O96 | 1.616906 |
| Si7 | O44 | 1.612808 |
| Si8 | O41 | 1.647264 |
| Si8 | O33 | 1.630478 |
| Si8 | O39 | 1.623341 |
| Si8 | O67 | 1.590388 |
| Si9 | O69 | 1.635643 |
| Si9 | O53 | 1.625531 |
| Si9 | O44 | 1.623970 |
| Si9 | O48 | 1.606076 |
| Si10 | O47 | 1.650675 |
| Si10 | O43 | 1.619485 |
| Si10 | O34 | 1.614464 |
| Si10 | O50 | 1.604649 |
| Si11 | O68 | 1.623779 |
| Si11 | O51 | 1.620715 |
| Si11 | O38 | 1.619042 |
| Si11 | O28 | 1.617126 |
| Si12 | O52 | 1.639707 |
| Si12 | O96 | 1.630070 |
| Si12 | O29 | 1.624145 |
| Si12 | O27 | 1.602451 |
| Si13 | O63 | 1.622687 |
| Si13 | O55 | 1.614822 |
| Si13 | O57 | 1.614040 |
| Si13 | O68 | 1.610112 |
| Si14 | O61 | 1.654599 |
| Si14 | O66 | 1.618265 |
| Si14 | O54 | 1.615572 |
| Si14 | O74 | 1.588878 |
| Si15 | O30 | 1.622997 |
| Si15 | O59 | 1.622161 |
| Si15 | O57 | 1.619887 |
| Si15 | O60 | 1.609033 |
| Si16 | O63 | 1.620194 |
| Si16 | O70 | 1.618647 |
| Si16 | O64 | 1.615097 |
| Si16 | O72 | 1.611084 |
| Si17 | O61 | 1.651435 |
| Si17 | O94 | 1.612212 |
| Si17 | O75 | 1.611793 |
| Si17 | O71 | 1.600923 |
| Si18 | O62 | 1.640108 |
| Si18 | O58 | 1.625548 |
| Si18 | O70 | 1.615101 |
| Si18 | O69 | 1.608317 |
| Si19 | O78 | 1.631910 |
| Si19 | O55 | 1.627725 |
| Si19 | O89 | 1.616799 |
| Si19 | O92 | 1.608861 |
| Si20 | O83 | 1.634906 |
| Si20 | O76 | 1.627080 |
| Si20 | O59 | 1.615569 |
| Si20 | O81 | 1.611977 |
| Si21 | O85 | 1.638406 |
| Si21 | O86 | 1.637236 |
| Si21 | O84 | 1.608994 |
| Si21 | O65 | 1.598180 |
| Si22 | O80 | 1.654419 |
| Si22 | O88 | 1.618148 |
| Si22 | O36 | 1.616583 |
| Si22 | O87 | 1.607375 |
| Si23 | O82 | 1.639782 |
| Si23 | O89 | 1.628856 |
| Si23 | O28 | 1.623997 |
| Si23 | O77 | 1.601939 |
| Si24 | O60 | 1.633154 |
| Si24 | O92 | 1.624251 |
| Si24 | O90 | 1.624033 |
| Si24 | O85 | 1.604754 |
| Si25 | O93 | 1.648919 |
| Si25 | O79 | 1.632918 |
| Si25 | O76 | 1.624802 |
| Si25 | O56 | 1.587954 |
| Si26 | O91 | 1.641648 |
| Si26 | O88 | 1.630020 |
| Si26 | O66 | 1.626583 |
| Si26 | O93 | 1.587861 |
| O27 | H101 | 0.980471 |
| O30 | Cu100 | 2.046163 |
| O30 | Al97 | 1.762250 |
| O31 | H102 | 0.962671 |
| O32 | H103 | 0.976556 |
| O33 | H104 | 0.972281 |
| O37 | H105 | 0.987568 |
| O38 | H106 | 0.976693 |
| O40 | H107 | 0.961695 |
| O42 | H108 | 0.968432 |
| O45 | H109 | 0.977654 |
| O46 | H110 | 0.959496 |
| O47 | H111 | 0.956860 |
| O49 | H112 | 0.972580 |
| O50 | H113 | 0.970356 |
| O52 | H114 | 0.960496 |
| O53 | H115 | 0.981192 |
| O56 | Al97 | 1.713558 |
| O62 | Co99 | 1.954740 |
| O62 | Al98 | 1.794560 |
| O65 | Al97 | 1.687858 |
| O67 | Al98 | 1.706905 |
| O73 | Al98 | 1.673215 |
| O74 | Al97 | 1.754339 |
| O77 | H116 | 0.978849 |
| O78 | H117 | 0.972920 |
| O79 | H118 | 0.974360 |
| O80 | H119 | 0.958585 |
| O81 | H120 | 0.971122 |
| O82 | H121 | 0.959754 |
| O83 | H122 | 0.963703 |
| O84 | H123 | 0.964533 |
| O86 | H124 | 0.961977 |
| O87 | H125 | 0.977611 |
| O90 | H126 | 0.975693 |
| O91 | H127 | 0.963361 |
| O94 | Co99 | 1.937582 |
| O94 | Al98 | 1.777435 |
| O95 | H128 | 0.980893 |
| Al97 | Cu100 | 2.690897 |
| Al98 | Co99 | 2.562221 |
| Co99 | Cu100 | 2.539567 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16305.85422303 | Eh |
| Nuclear Repulsion | 43328.34776434 | Eh |
| Electronic Energy | -59634.20198737 | Eh |
| One Electron Energy | -108852.70857417 | Eh |
| Two Electron Energy | 49218.50658680 | Eh |
| Potential Energy | -32543.28453268 | Eh |
| Kinetic Energy | 16237.43030965 | Eh |
| Virial Ratio | 2.00421396 | |
| Dispersion correction | -0.254001895 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.22741 | -1.24123 | -2.46865 |
| y | -0.59693 | 0.39267 | -0.20427 |
| z | 11.71959 | -10.98629 | 0.73330 |
| μ [Debye] | 6.56634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16305.85422303 | Eh |
| Nuclear Repulsion | 43328.34776434 | Eh |
| Dispersion correction | -0.254001895 | Eh |
Report data
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