GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303751 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGaO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639220 |
| Si1 | O46 | 1.632708 |
| Si1 | O40 | 1.603006 |
| Si1 | O73 | 1.599883 |
| Si2 | O58 | 1.632023 |
| Si2 | O42 | 1.631022 |
| Si2 | O39 | 1.617026 |
| Si2 | O49 | 1.605333 |
| Si3 | O36 | 1.628382 |
| Si3 | O35 | 1.625275 |
| Si3 | O54 | 1.617163 |
| Si3 | O37 | 1.616031 |
| Si4 | O31 | 1.641707 |
| Si4 | O43 | 1.627127 |
| Si4 | O75 | 1.615409 |
| Si4 | O41 | 1.599733 |
| Si5 | O72 | 1.634631 |
| Si5 | O45 | 1.619913 |
| Si5 | O29 | 1.618191 |
| Si5 | O51 | 1.617820 |
| Si6 | O34 | 1.629624 |
| Si6 | O35 | 1.618685 |
| Si6 | O71 | 1.617683 |
| Si6 | O95 | 1.615528 |
| Si7 | O64 | 1.629187 |
| Si7 | O32 | 1.627290 |
| Si7 | O44 | 1.614307 |
| Si7 | O96 | 1.612886 |
| Si8 | O39 | 1.633535 |
| Si8 | O41 | 1.631011 |
| Si8 | O33 | 1.630185 |
| Si8 | O67 | 1.593641 |
| Si9 | O69 | 1.650218 |
| Si9 | O53 | 1.619274 |
| Si9 | O44 | 1.614009 |
| Si9 | O48 | 1.600925 |
| Si10 | O47 | 1.651586 |
| Si10 | O43 | 1.623138 |
| Si10 | O34 | 1.611965 |
| Si10 | O50 | 1.608318 |
| Si11 | O68 | 1.628041 |
| Si11 | O51 | 1.623692 |
| Si11 | O38 | 1.618399 |
| Si11 | O28 | 1.615491 |
| Si12 | O52 | 1.638057 |
| Si12 | O96 | 1.633257 |
| Si12 | O29 | 1.625709 |
| Si12 | O27 | 1.601282 |
| Si13 | O63 | 1.635478 |
| Si13 | O57 | 1.614669 |
| Si13 | O55 | 1.612663 |
| Si13 | O68 | 1.611656 |
| Si14 | O61 | 1.626345 |
| Si14 | O66 | 1.623445 |
| Si14 | O54 | 1.620513 |
| Si14 | O74 | 1.595899 |
| Si15 | O30 | 1.637384 |
| Si15 | O57 | 1.622546 |
| Si15 | O59 | 1.610598 |
| Si15 | O60 | 1.605033 |
| Si16 | O70 | 1.633844 |
| Si16 | O63 | 1.616537 |
| Si16 | O64 | 1.614338 |
| Si16 | O72 | 1.609393 |
| Si17 | O75 | 1.624806 |
| Si17 | O71 | 1.612951 |
| Si17 | O61 | 1.608311 |
| Si17 | O94 | 1.602755 |
| Si18 | O62 | 1.674839 |
| Si18 | O70 | 1.608484 |
| Si18 | O58 | 1.604797 |
| Si18 | O69 | 1.596125 |
| Si19 | O55 | 1.631787 |
| Si19 | O78 | 1.629207 |
| Si19 | O89 | 1.616503 |
| Si19 | O92 | 1.607120 |
| Si20 | O83 | 1.633224 |
| Si20 | O59 | 1.623616 |
| Si20 | O76 | 1.618414 |
| Si20 | O81 | 1.609521 |
| Si21 | O85 | 1.641607 |
| Si21 | O86 | 1.634952 |
| Si21 | O84 | 1.606880 |
| Si21 | O65 | 1.594770 |
| Si22 | O80 | 1.654840 |
| Si22 | O88 | 1.619302 |
| Si22 | O36 | 1.614058 |
| Si22 | O87 | 1.608571 |
| Si23 | O82 | 1.639922 |
| Si23 | O89 | 1.629246 |
| Si23 | O28 | 1.627234 |
| Si23 | O77 | 1.601142 |
| Si24 | O60 | 1.640569 |
| Si24 | O92 | 1.623374 |
| Si24 | O90 | 1.622453 |
| Si24 | O85 | 1.599536 |
| Si25 | O93 | 1.639616 |
| Si25 | O79 | 1.633697 |
| Si25 | O76 | 1.631300 |
| Si25 | O56 | 1.589358 |
| Si26 | O91 | 1.643274 |
| Si26 | O88 | 1.631201 |
| Si26 | O66 | 1.618331 |
| Si26 | O93 | 1.593823 |
| O27 | H103 | 0.982282 |
| O30 | Ga100 | 2.076593 |
| O30 | Al97 | 1.785961 |
| O31 | H104 | 0.964518 |
| O32 | H105 | 0.971342 |
| O33 | H106 | 0.971480 |
| O37 | H107 | 0.983905 |
| O38 | H108 | 0.980136 |
| O40 | H109 | 0.962999 |
| O42 | H110 | 0.961128 |
| O45 | H111 | 0.981956 |
| O46 | H112 | 0.958685 |
| O47 | H113 | 0.956923 |
| O49 | H114 | 0.967270 |
| O50 | H115 | 0.973815 |
| O52 | H116 | 0.961955 |
| O53 | H117 | 0.974184 |
| O56 | Al97 | 1.706063 |
| O62 | Al98 | 1.837170 |
| O62 | Co99 | 1.715006 |
| O65 | Al97 | 1.682734 |
| O67 | Al98 | 1.698742 |
| O73 | Al98 | 1.675035 |
| O74 | Al97 | 1.737355 |
| O77 | H118 | 0.981552 |
| O78 | H119 | 0.971646 |
| O79 | H120 | 0.971975 |
| O80 | H121 | 0.957832 |
| O81 | H122 | 0.968229 |
| O82 | H123 | 0.960870 |
| O83 | H124 | 0.959884 |
| O84 | H125 | 0.963647 |
| O86 | H126 | 0.958191 |
| O87 | H127 | 0.975265 |
| O90 | H128 | 0.974227 |
| O91 | H129 | 0.964431 |
| O94 | Al98 | 1.714559 |
| O95 | H130 | 0.982112 |
| Al98 | Co99 | 2.642135 |
| Co99 | Ga100 | 2.702974 |
| Co99 | O102 | 1.554454 |
| Co99 | O101 | 1.553034 |
| Ga100 | O102 | 2.016544 |
| Ga100 | O101 | 2.015754 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16740.35908722 | Eh |
| Nuclear Repulsion | 45068.59177610 | Eh |
| Electronic Energy | -61808.95086332 | Eh |
| One Electron Energy | -112926.67574741 | Eh |
| Two Electron Energy | 51117.72488409 | Eh |
| Potential Energy | -33412.87479176 | Eh |
| Kinetic Energy | 16672.51570454 | Eh |
| Virial Ratio | 2.00406917 | |
| Dispersion correction | -0.259233991 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.58683 | -4.38373 | -2.79690 |
| y | 2.47061 | -4.56123 | -2.09061 |
| z | 6.81736 | -3.65143 | 3.16593 |
| μ [Debye] | 11.98059 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16740.35908722 | Eh |
| Nuclear Repulsion | 45068.5917761 | Eh |
| <S^2> | 2.037 | (expected value: 2) |
| Dispersion correction | -0.259233991 | Eh |
Report data
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