GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303764 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633666 |
| Si1 | O48 | 1.632884 |
| Si1 | O40 | 1.603357 |
| Si1 | O73 | 1.603097 |
| Si2 | O42 | 1.634582 |
| Si2 | O39 | 1.628331 |
| Si2 | O58 | 1.620900 |
| Si2 | O49 | 1.608721 |
| Si3 | O35 | 1.627467 |
| Si3 | O36 | 1.626067 |
| Si3 | O54 | 1.617369 |
| Si3 | O37 | 1.614541 |
| Si4 | O31 | 1.637610 |
| Si4 | O43 | 1.624101 |
| Si4 | O75 | 1.620478 |
| Si4 | O41 | 1.592077 |
| Si5 | O72 | 1.626705 |
| Si5 | O45 | 1.619511 |
| Si5 | O29 | 1.619283 |
| Si5 | O51 | 1.618986 |
| Si6 | O71 | 1.628391 |
| Si6 | O34 | 1.627330 |
| Si6 | O35 | 1.616002 |
| Si6 | O95 | 1.614489 |
| Si7 | O32 | 1.630609 |
| Si7 | O64 | 1.625607 |
| Si7 | O44 | 1.616298 |
| Si7 | O96 | 1.616143 |
| Si8 | O41 | 1.635899 |
| Si8 | O33 | 1.627402 |
| Si8 | O39 | 1.623668 |
| Si8 | O67 | 1.595453 |
| Si9 | O69 | 1.639260 |
| Si9 | O53 | 1.622675 |
| Si9 | O44 | 1.617758 |
| Si9 | O48 | 1.607822 |
| Si10 | O47 | 1.651101 |
| Si10 | O43 | 1.621974 |
| Si10 | O34 | 1.613399 |
| Si10 | O50 | 1.606146 |
| Si11 | O68 | 1.623689 |
| Si11 | O51 | 1.621864 |
| Si11 | O38 | 1.618458 |
| Si11 | O28 | 1.617425 |
| Si12 | O52 | 1.638960 |
| Si12 | O96 | 1.632196 |
| Si12 | O29 | 1.623826 |
| Si12 | O27 | 1.602563 |
| Si13 | O63 | 1.617880 |
| Si13 | O57 | 1.616263 |
| Si13 | O55 | 1.613973 |
| Si13 | O68 | 1.612786 |
| Si14 | O61 | 1.630166 |
| Si14 | O66 | 1.620375 |
| Si14 | O54 | 1.617495 |
| Si14 | O74 | 1.591232 |
| Si15 | O30 | 1.631070 |
| Si15 | O59 | 1.618268 |
| Si15 | O57 | 1.617358 |
| Si15 | O60 | 1.609038 |
| Si16 | O70 | 1.627151 |
| Si16 | O64 | 1.614536 |
| Si16 | O72 | 1.612486 |
| Si16 | O63 | 1.610078 |
| Si17 | O94 | 1.625915 |
| Si17 | O75 | 1.615356 |
| Si17 | O61 | 1.611372 |
| Si17 | O71 | 1.608106 |
| Si18 | O62 | 1.658977 |
| Si18 | O58 | 1.620102 |
| Si18 | O69 | 1.606485 |
| Si18 | O70 | 1.606299 |
| Si19 | O78 | 1.631287 |
| Si19 | O55 | 1.626825 |
| Si19 | O89 | 1.617574 |
| Si19 | O92 | 1.610224 |
| Si20 | O83 | 1.633994 |
| Si20 | O76 | 1.624310 |
| Si20 | O59 | 1.618818 |
| Si20 | O81 | 1.611433 |
| Si21 | O85 | 1.637361 |
| Si21 | O86 | 1.636207 |
| Si21 | O84 | 1.608366 |
| Si21 | O65 | 1.598934 |
| Si22 | O80 | 1.654448 |
| Si22 | O88 | 1.618435 |
| Si22 | O36 | 1.615718 |
| Si22 | O87 | 1.607349 |
| Si23 | O82 | 1.639576 |
| Si23 | O89 | 1.629635 |
| Si23 | O28 | 1.624472 |
| Si23 | O77 | 1.601917 |
| Si24 | O60 | 1.635307 |
| Si24 | O90 | 1.623309 |
| Si24 | O92 | 1.622523 |
| Si24 | O85 | 1.604710 |
| Si25 | O93 | 1.643378 |
| Si25 | O79 | 1.632209 |
| Si25 | O76 | 1.627122 |
| Si25 | O56 | 1.589513 |
| Si26 | O91 | 1.642553 |
| Si26 | O88 | 1.630679 |
| Si26 | O66 | 1.619891 |
| Si26 | O93 | 1.590617 |
| O27 | H108 | 0.980664 |
| O30 | Cu100 | 1.837278 |
| O30 | Al97 | 1.750431 |
| O31 | H109 | 0.961567 |
| O32 | H110 | 0.974906 |
| O33 | H111 | 0.967695 |
| O37 | H112 | 0.983656 |
| O38 | H113 | 0.976666 |
| O40 | H114 | 0.961727 |
| O42 | H115 | 0.966133 |
| O45 | H116 | 0.977833 |
| O46 | H117 | 0.957359 |
| O47 | H118 | 0.958098 |
| O49 | H119 | 0.972819 |
| O50 | H120 | 0.973263 |
| O52 | H121 | 0.960426 |
| O53 | H122 | 0.978108 |
| O56 | Al97 | 1.706255 |
| O62 | Co99 | 1.847484 |
| O62 | Al98 | 1.807947 |
| O65 | Al97 | 1.686167 |
| O67 | Al98 | 1.688294 |
| O73 | Al98 | 1.671196 |
| O74 | Al97 | 1.751567 |
| O77 | H123 | 0.979211 |
| O78 | H124 | 0.972685 |
| O79 | H125 | 0.970969 |
| O80 | H126 | 0.957125 |
| O81 | H127 | 0.970777 |
| O82 | H128 | 0.959392 |
| O83 | H129 | 0.961821 |
| O84 | H130 | 0.964788 |
| O86 | H131 | 0.960194 |
| O87 | H132 | 0.975411 |
| O90 | H133 | 0.974712 |
| O91 | H134 | 0.963796 |
| O94 | Co99 | 1.979827 |
| O94 | Al98 | 1.765058 |
| O95 | H135 | 0.983855 |
| Al97 | Cu100 | 2.512466 |
| Al98 | Co99 | 2.555686 |
| Co99 | O102 | 1.813386 |
| Co99 | O101 | 1.596709 |
| Cu100 | O102 | 1.937221 |
| Cu100 | O101 | 1.848611 |
| O101 | O102 | 1.400452 |
| C103 | H106 | 1.082557 |
| C103 | H105 | 1.081885 |
| C103 | H104 | 1.081801 |
| C103 | H107 | 1.080668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16496.42857979 | Eh |
| Nuclear Repulsion | 45661.15381926 | Eh |
| Electronic Energy | -62157.58239904 | Eh |
| One Electron Energy | -113766.07013201 | Eh |
| Two Electron Energy | 51608.48773297 | Eh |
| Potential Energy | -32924.04391132 | Eh |
| Kinetic Energy | 16427.61533153 | Eh |
| Virial Ratio | 2.00418888 | |
| Dispersion correction | -0.264447276 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.50162 | 9.67736 | -2.82426 |
| y | -7.47733 | 6.30662 | -1.17071 |
| z | 9.99779 | -8.23068 | 1.76710 |
| μ [Debye] | 8.97570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16496.42857979 | Eh |
| Nuclear Repulsion | 45661.15381926 | Eh |
| Dispersion correction | -0.264447276 | Eh |
Report data
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