GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303754 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGaO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.634003 |
| Si1 | O48 | 1.633781 |
| Si1 | O40 | 1.603970 |
| Si1 | O73 | 1.602580 |
| Si2 | O42 | 1.634178 |
| Si2 | O39 | 1.626079 |
| Si2 | O58 | 1.621924 |
| Si2 | O49 | 1.608273 |
| Si3 | O36 | 1.627244 |
| Si3 | O35 | 1.625492 |
| Si3 | O54 | 1.618040 |
| Si3 | O37 | 1.615197 |
| Si4 | O31 | 1.638287 |
| Si4 | O43 | 1.625604 |
| Si4 | O75 | 1.617543 |
| Si4 | O41 | 1.594837 |
| Si5 | O72 | 1.631160 |
| Si5 | O45 | 1.621619 |
| Si5 | O51 | 1.619958 |
| Si5 | O29 | 1.618837 |
| Si6 | O34 | 1.629854 |
| Si6 | O71 | 1.626852 |
| Si6 | O35 | 1.618054 |
| Si6 | O95 | 1.616865 |
| Si7 | O32 | 1.629618 |
| Si7 | O64 | 1.628013 |
| Si7 | O96 | 1.616476 |
| Si7 | O44 | 1.614645 |
| Si8 | O41 | 1.633196 |
| Si8 | O33 | 1.628317 |
| Si8 | O39 | 1.624456 |
| Si8 | O67 | 1.595955 |
| Si9 | O69 | 1.639084 |
| Si9 | O53 | 1.622815 |
| Si9 | O44 | 1.617521 |
| Si9 | O48 | 1.607224 |
| Si10 | O47 | 1.652642 |
| Si10 | O43 | 1.621854 |
| Si10 | O34 | 1.613872 |
| Si10 | O50 | 1.607991 |
| Si11 | O68 | 1.625578 |
| Si11 | O51 | 1.622089 |
| Si11 | O38 | 1.619244 |
| Si11 | O28 | 1.615973 |
| Si12 | O52 | 1.639625 |
| Si12 | O96 | 1.632482 |
| Si12 | O29 | 1.625342 |
| Si12 | O27 | 1.602817 |
| Si13 | O63 | 1.633606 |
| Si13 | O57 | 1.615307 |
| Si13 | O55 | 1.612583 |
| Si13 | O68 | 1.611156 |
| Si14 | O61 | 1.631325 |
| Si14 | O66 | 1.620049 |
| Si14 | O54 | 1.618114 |
| Si14 | O74 | 1.590852 |
| Si15 | O30 | 1.635532 |
| Si15 | O57 | 1.620465 |
| Si15 | O59 | 1.616382 |
| Si15 | O60 | 1.607000 |
| Si16 | O70 | 1.626479 |
| Si16 | O63 | 1.623875 |
| Si16 | O64 | 1.614342 |
| Si16 | O72 | 1.613260 |
| Si17 | O75 | 1.619161 |
| Si17 | O94 | 1.618368 |
| Si17 | O71 | 1.615843 |
| Si17 | O61 | 1.608533 |
| Si18 | O62 | 1.647115 |
| Si18 | O58 | 1.616769 |
| Si18 | O70 | 1.610774 |
| Si18 | O69 | 1.607374 |
| Si19 | O78 | 1.630371 |
| Si19 | O55 | 1.629672 |
| Si19 | O89 | 1.617232 |
| Si19 | O92 | 1.608489 |
| Si20 | O83 | 1.634103 |
| Si20 | O76 | 1.623302 |
| Si20 | O59 | 1.618998 |
| Si20 | O81 | 1.610253 |
| Si21 | O85 | 1.641203 |
| Si21 | O86 | 1.636826 |
| Si21 | O84 | 1.607423 |
| Si21 | O65 | 1.596211 |
| Si22 | O80 | 1.654553 |
| Si22 | O88 | 1.618613 |
| Si22 | O36 | 1.615403 |
| Si22 | O87 | 1.608191 |
| Si23 | O82 | 1.639757 |
| Si23 | O89 | 1.629017 |
| Si23 | O28 | 1.625488 |
| Si23 | O77 | 1.601781 |
| Si24 | O60 | 1.637550 |
| Si24 | O90 | 1.624063 |
| Si24 | O92 | 1.623182 |
| Si24 | O85 | 1.602931 |
| Si25 | O93 | 1.643061 |
| Si25 | O79 | 1.632125 |
| Si25 | O76 | 1.628821 |
| Si25 | O56 | 1.588126 |
| Si26 | O91 | 1.642844 |
| Si26 | O88 | 1.630990 |
| Si26 | O66 | 1.618904 |
| Si26 | O93 | 1.590770 |
| O27 | H102 | 0.983714 |
| O30 | Ga100 | 2.189704 |
| O30 | Al97 | 1.781196 |
| O31 | H103 | 0.962069 |
| O32 | H104 | 0.973503 |
| O33 | H105 | 0.968129 |
| O37 | H106 | 0.983759 |
| O38 | H107 | 0.979242 |
| O40 | H108 | 0.963720 |
| O42 | H109 | 0.964879 |
| O45 | H110 | 0.982677 |
| O46 | H111 | 0.957815 |
| O47 | H112 | 0.958850 |
| O49 | H113 | 0.970964 |
| O50 | H114 | 0.976736 |
| O52 | H115 | 0.962026 |
| O53 | H116 | 0.977991 |
| O56 | Al97 | 1.706610 |
| O62 | Co99 | 1.893647 |
| O62 | Al98 | 1.796492 |
| O65 | Al97 | 1.686920 |
| O67 | Al98 | 1.684022 |
| O73 | Al98 | 1.681515 |
| O74 | Al97 | 1.741141 |
| O77 | H117 | 0.980943 |
| O78 | H118 | 0.973040 |
| O79 | H119 | 0.971328 |
| O80 | H120 | 0.957508 |
| O81 | H121 | 0.968895 |
| O82 | H122 | 0.960441 |
| O83 | H123 | 0.962066 |
| O84 | H124 | 0.964772 |
| O86 | H125 | 0.960357 |
| O87 | H126 | 0.976205 |
| O90 | H127 | 0.976269 |
| O91 | H128 | 0.964388 |
| O94 | Co99 | 2.126533 |
| O94 | Al98 | 1.758171 |
| O95 | H129 | 0.985848 |
| Al98 | Co99 | 2.511885 |
| Co99 | Ga100 | 2.558301 |
| Co99 | O101 | 1.544370 |
| Ga100 | O101 | 1.999341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16665.25392691 | Eh |
| Nuclear Repulsion | 44252.46393712 | Eh |
| Electronic Energy | -60917.71786404 | Eh |
| One Electron Energy | -111196.78501908 | Eh |
| Two Electron Energy | 50279.06715504 | Eh |
| Potential Energy | -33262.29081819 | Eh |
| Kinetic Energy | 16597.03689128 | Eh |
| Virial Ratio | 2.00411019 | |
| Dispersion correction | -0.255545952 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.56755 | -10.40050 | -2.83294 |
| y | 3.13892 | -4.49021 | -1.35129 |
| z | 9.48872 | -7.29375 | 2.19496 |
| μ [Debye] | 9.73526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16665.25392691 | Eh |
| Nuclear Repulsion | 44252.46393712 | Eh |
| Dispersion correction | -0.255545952 | Eh |
Report data
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