GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_o2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303766 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoCuO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633544 |
| Si1 | O48 | 1.632924 |
| Si1 | O40 | 1.603624 |
| Si1 | O73 | 1.603246 |
| Si2 | O42 | 1.634256 |
| Si2 | O39 | 1.628672 |
| Si2 | O58 | 1.620533 |
| Si2 | O49 | 1.608409 |
| Si3 | O35 | 1.627589 |
| Si3 | O36 | 1.625862 |
| Si3 | O54 | 1.617418 |
| Si3 | O37 | 1.614399 |
| Si4 | O31 | 1.637384 |
| Si4 | O43 | 1.623998 |
| Si4 | O75 | 1.621048 |
| Si4 | O41 | 1.591710 |
| Si5 | O72 | 1.626777 |
| Si5 | O29 | 1.619461 |
| Si5 | O45 | 1.619386 |
| Si5 | O51 | 1.618997 |
| Si6 | O71 | 1.628376 |
| Si6 | O34 | 1.627132 |
| Si6 | O35 | 1.615799 |
| Si6 | O95 | 1.614402 |
| Si7 | O32 | 1.631288 |
| Si7 | O64 | 1.625443 |
| Si7 | O44 | 1.616324 |
| Si7 | O96 | 1.615833 |
| Si8 | O41 | 1.635892 |
| Si8 | O33 | 1.627729 |
| Si8 | O39 | 1.623374 |
| Si8 | O67 | 1.595477 |
| Si9 | O69 | 1.639778 |
| Si9 | O53 | 1.622877 |
| Si9 | O44 | 1.617831 |
| Si9 | O48 | 1.607941 |
| Si10 | O47 | 1.650887 |
| Si10 | O43 | 1.622294 |
| Si10 | O34 | 1.613384 |
| Si10 | O50 | 1.606227 |
| Si11 | O68 | 1.623778 |
| Si11 | O51 | 1.621809 |
| Si11 | O38 | 1.618064 |
| Si11 | O28 | 1.617554 |
| Si12 | O52 | 1.638948 |
| Si12 | O96 | 1.632402 |
| Si12 | O29 | 1.623623 |
| Si12 | O27 | 1.602522 |
| Si13 | O63 | 1.617589 |
| Si13 | O57 | 1.616220 |
| Si13 | O55 | 1.614373 |
| Si13 | O68 | 1.612848 |
| Si14 | O61 | 1.630900 |
| Si14 | O66 | 1.620433 |
| Si14 | O54 | 1.617547 |
| Si14 | O74 | 1.591108 |
| Si15 | O30 | 1.630567 |
| Si15 | O59 | 1.617759 |
| Si15 | O57 | 1.617453 |
| Si15 | O60 | 1.608913 |
| Si16 | O70 | 1.627081 |
| Si16 | O64 | 1.614759 |
| Si16 | O72 | 1.612744 |
| Si16 | O63 | 1.609758 |
| Si17 | O94 | 1.625916 |
| Si17 | O75 | 1.615201 |
| Si17 | O61 | 1.611772 |
| Si17 | O71 | 1.607539 |
| Si18 | O62 | 1.658996 |
| Si18 | O58 | 1.619956 |
| Si18 | O69 | 1.606561 |
| Si18 | O70 | 1.606060 |
| Si19 | O78 | 1.631402 |
| Si19 | O55 | 1.627039 |
| Si19 | O89 | 1.617206 |
| Si19 | O92 | 1.610149 |
| Si20 | O83 | 1.633863 |
| Si20 | O76 | 1.624008 |
| Si20 | O59 | 1.618994 |
| Si20 | O81 | 1.611123 |
| Si21 | O85 | 1.637793 |
| Si21 | O86 | 1.635962 |
| Si21 | O84 | 1.608226 |
| Si21 | O65 | 1.598495 |
| Si22 | O80 | 1.654431 |
| Si22 | O88 | 1.618359 |
| Si22 | O36 | 1.615902 |
| Si22 | O87 | 1.607537 |
| Si23 | O82 | 1.639621 |
| Si23 | O89 | 1.629538 |
| Si23 | O28 | 1.624228 |
| Si23 | O77 | 1.601880 |
| Si24 | O60 | 1.636018 |
| Si24 | O90 | 1.623399 |
| Si24 | O92 | 1.622306 |
| Si24 | O85 | 1.604767 |
| Si25 | O93 | 1.643562 |
| Si25 | O79 | 1.632288 |
| Si25 | O76 | 1.627448 |
| Si25 | O56 | 1.589316 |
| Si26 | O91 | 1.642744 |
| Si26 | O88 | 1.630930 |
| Si26 | O66 | 1.620522 |
| Si26 | O93 | 1.590315 |
| O27 | H103 | 0.980484 |
| O30 | Cu100 | 1.829534 |
| O30 | Al97 | 1.749625 |
| O31 | H104 | 0.961531 |
| O32 | H105 | 0.975145 |
| O33 | H106 | 0.967783 |
| O37 | H107 | 0.983682 |
| O38 | H108 | 0.976093 |
| O40 | H109 | 0.961430 |
| O42 | H110 | 0.965907 |
| O45 | H111 | 0.977587 |
| O46 | H112 | 0.957010 |
| O47 | H113 | 0.957943 |
| O49 | H114 | 0.972271 |
| O50 | H115 | 0.973004 |
| O52 | H116 | 0.960431 |
| O53 | H117 | 0.978205 |
| O56 | Al97 | 1.706371 |
| O62 | Co99 | 1.847551 |
| O62 | Al98 | 1.807796 |
| O65 | Al97 | 1.686024 |
| O67 | Al98 | 1.688481 |
| O73 | Al98 | 1.670450 |
| O74 | Al97 | 1.751305 |
| O77 | H118 | 0.979012 |
| O78 | H119 | 0.972571 |
| O79 | H120 | 0.970692 |
| O80 | H121 | 0.957218 |
| O81 | H122 | 0.970346 |
| O82 | H123 | 0.959437 |
| O83 | H124 | 0.961272 |
| O84 | H125 | 0.964849 |
| O86 | H126 | 0.959849 |
| O87 | H127 | 0.975505 |
| O90 | H128 | 0.974506 |
| O91 | H129 | 0.963557 |
| O94 | Co99 | 1.972692 |
| O94 | Al98 | 1.766280 |
| O95 | H130 | 0.983732 |
| Al97 | Cu100 | 2.512020 |
| Al98 | Co99 | 2.554301 |
| Co99 | O102 | 1.808667 |
| Co99 | O101 | 1.600015 |
| Cu100 | O102 | 1.934742 |
| Cu100 | O101 | 1.842816 |
| O101 | O102 | 1.400652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16456.00880684 | Eh |
| Nuclear Repulsion | 44889.13226086 | Eh |
| Electronic Energy | -61345.14106770 | Eh |
| One Electron Energy | -112171.84137694 | Eh |
| Two Electron Energy | 50826.70030924 | Eh |
| Potential Energy | -32843.78449732 | Eh |
| Kinetic Energy | 16387.77569048 | Eh |
| Virial Ratio | 2.00416366 | |
| Dispersion correction | -0.259900960 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.20715 | -6.05222 | -2.84507 |
| y | 3.70679 | -4.81626 | -1.10947 |
| z | 10.32248 | -8.52863 | 1.79385 |
| μ [Debye] | 9.00215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16456.00880684 | Eh |
| Nuclear Repulsion | 44889.13226086 | Eh |
| Dispersion correction | -0.259900960 | Eh |
Report data
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