GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303752 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGaO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.633945 |
| Si1 | O46 | 1.632502 |
| Si1 | O73 | 1.603355 |
| Si1 | O40 | 1.602916 |
| Si2 | O42 | 1.634577 |
| Si2 | O58 | 1.625756 |
| Si2 | O39 | 1.624114 |
| Si2 | O49 | 1.606174 |
| Si3 | O35 | 1.631990 |
| Si3 | O36 | 1.627929 |
| Si3 | O37 | 1.615927 |
| Si3 | O54 | 1.610414 |
| Si4 | O31 | 1.636834 |
| Si4 | O43 | 1.624697 |
| Si4 | O75 | 1.619523 |
| Si4 | O41 | 1.593974 |
| Si5 | O72 | 1.632524 |
| Si5 | O51 | 1.622116 |
| Si5 | O45 | 1.619312 |
| Si5 | O29 | 1.617508 |
| Si6 | O71 | 1.630129 |
| Si6 | O34 | 1.628529 |
| Si6 | O95 | 1.615470 |
| Si6 | O35 | 1.612830 |
| Si7 | O64 | 1.632003 |
| Si7 | O32 | 1.629834 |
| Si7 | O96 | 1.615568 |
| Si7 | O44 | 1.613707 |
| Si8 | O41 | 1.631760 |
| Si8 | O33 | 1.629101 |
| Si8 | O39 | 1.624546 |
| Si8 | O67 | 1.597003 |
| Si9 | O69 | 1.639938 |
| Si9 | O53 | 1.622328 |
| Si9 | O44 | 1.620278 |
| Si9 | O48 | 1.605702 |
| Si10 | O47 | 1.650889 |
| Si10 | O43 | 1.623567 |
| Si10 | O34 | 1.612264 |
| Si10 | O50 | 1.606623 |
| Si11 | O68 | 1.633528 |
| Si11 | O51 | 1.618969 |
| Si11 | O38 | 1.616548 |
| Si11 | O28 | 1.613977 |
| Si12 | O52 | 1.639013 |
| Si12 | O96 | 1.632688 |
| Si12 | O29 | 1.627612 |
| Si12 | O27 | 1.602003 |
| Si13 | O63 | 1.634994 |
| Si13 | O57 | 1.625952 |
| Si13 | O55 | 1.606737 |
| Si13 | O68 | 1.604847 |
| Si14 | O61 | 1.633989 |
| Si14 | O66 | 1.626769 |
| Si14 | O54 | 1.625817 |
| Si14 | O74 | 1.576810 |
| Si15 | O57 | 1.638158 |
| Si15 | O30 | 1.633002 |
| Si15 | O59 | 1.607854 |
| Si15 | O60 | 1.597334 |
| Si16 | O70 | 1.625527 |
| Si16 | O63 | 1.624111 |
| Si16 | O64 | 1.614738 |
| Si16 | O72 | 1.612299 |
| Si17 | O94 | 1.635766 |
| Si17 | O75 | 1.615683 |
| Si17 | O71 | 1.607579 |
| Si17 | O61 | 1.600516 |
| Si18 | O62 | 1.662859 |
| Si18 | O58 | 1.613454 |
| Si18 | O69 | 1.607057 |
| Si18 | O70 | 1.606789 |
| Si19 | O55 | 1.634812 |
| Si19 | O78 | 1.626719 |
| Si19 | O89 | 1.614077 |
| Si19 | O92 | 1.604070 |
| Si20 | O83 | 1.633597 |
| Si20 | O59 | 1.628904 |
| Si20 | O76 | 1.614819 |
| Si20 | O81 | 1.608999 |
| Si21 | O85 | 1.648528 |
| Si21 | O86 | 1.635012 |
| Si21 | O84 | 1.607085 |
| Si21 | O65 | 1.589525 |
| Si22 | O80 | 1.655737 |
| Si22 | O88 | 1.618220 |
| Si22 | O36 | 1.615673 |
| Si22 | O87 | 1.609616 |
| Si23 | O82 | 1.638407 |
| Si23 | O89 | 1.629268 |
| Si23 | O28 | 1.626583 |
| Si23 | O77 | 1.599785 |
| Si24 | O60 | 1.645298 |
| Si24 | O92 | 1.623743 |
| Si24 | O90 | 1.621229 |
| Si24 | O85 | 1.594724 |
| Si25 | O93 | 1.641635 |
| Si25 | O76 | 1.636931 |
| Si25 | O79 | 1.634928 |
| Si25 | O56 | 1.584890 |
| Si26 | O91 | 1.645690 |
| Si26 | O88 | 1.634280 |
| Si26 | O66 | 1.616620 |
| Si26 | O93 | 1.594843 |
| O27 | H103 | 0.984716 |
| O30 | Ga100 | 2.123530 |
| O30 | Al97 | 1.781272 |
| O31 | H104 | 0.962426 |
| O32 | H105 | 0.974747 |
| O33 | H106 | 0.968007 |
| O37 | H107 | 0.984513 |
| O38 | H108 | 0.978373 |
| O40 | H109 | 0.960494 |
| O42 | H110 | 0.965361 |
| O45 | H111 | 0.982598 |
| O46 | H112 | 0.957901 |
| O47 | H113 | 0.958714 |
| O49 | H114 | 0.969777 |
| O50 | H115 | 0.972411 |
| O52 | H116 | 0.961934 |
| O53 | H117 | 0.979591 |
| O56 | Al97 | 1.719761 |
| O62 | Co99 | 1.839787 |
| O62 | Al98 | 1.796206 |
| O65 | Al97 | 1.687307 |
| O67 | Al98 | 1.688973 |
| O73 | Al98 | 1.668904 |
| O74 | Al97 | 1.723874 |
| O77 | H118 | 0.979067 |
| O78 | H119 | 0.970516 |
| O79 | H120 | 0.973980 |
| O80 | H121 | 0.957009 |
| O81 | H122 | 0.967979 |
| O82 | H123 | 0.960826 |
| O83 | H124 | 0.960838 |
| O84 | H125 | 0.963951 |
| O86 | H126 | 0.957980 |
| O87 | H127 | 0.978076 |
| O90 | H128 | 0.973676 |
| O91 | H129 | 0.965476 |
| O94 | Co99 | 2.035211 |
| O94 | Al98 | 1.748247 |
| O95 | H130 | 0.984081 |
| Al98 | Co99 | 2.639058 |
| Co99 | Ga100 | 2.686695 |
| Co99 | O102 | 1.672927 |
| Co99 | O101 | 1.531249 |
| Ga100 | O101 | 2.017603 |
| Ga100 | O102 | 1.875190 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16740.36183301 | Eh |
| Nuclear Repulsion | 45121.91238043 | Eh |
| Electronic Energy | -61862.27421344 | Eh |
| One Electron Energy | -113034.74207120 | Eh |
| Two Electron Energy | 51172.46785776 | Eh |
| Potential Energy | -33412.42328325 | Eh |
| Kinetic Energy | 16672.06145024 | Eh |
| Virial Ratio | 2.00409670 | |
| Dispersion correction | -0.258607973 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.38870 | -1.82131 | -3.21001 |
| y | -0.06491 | -1.55549 | -1.62041 |
| z | 3.20167 | 0.64896 | 3.85064 |
| μ [Debye] | 13.39150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16740.36183301 | Eh |
| Nuclear Repulsion | 45121.91238043 | Eh |
| Dispersion correction | -0.258607973 | Eh |
Report data
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