GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc1_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303749 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoGaO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639224 |
| Si1 | O46 | 1.632836 |
| Si1 | O40 | 1.602955 |
| Si1 | O73 | 1.599888 |
| Si2 | O58 | 1.632764 |
| Si2 | O42 | 1.631482 |
| Si2 | O39 | 1.617104 |
| Si2 | O49 | 1.605601 |
| Si3 | O36 | 1.629312 |
| Si3 | O35 | 1.626763 |
| Si3 | O37 | 1.616672 |
| Si3 | O54 | 1.612886 |
| Si4 | O31 | 1.641968 |
| Si4 | O43 | 1.626789 |
| Si4 | O75 | 1.614055 |
| Si4 | O41 | 1.600602 |
| Si5 | O72 | 1.635067 |
| Si5 | O45 | 1.620168 |
| Si5 | O29 | 1.618224 |
| Si5 | O51 | 1.617765 |
| Si6 | O34 | 1.630733 |
| Si6 | O71 | 1.617533 |
| Si6 | O35 | 1.617199 |
| Si6 | O95 | 1.616139 |
| Si7 | O64 | 1.628921 |
| Si7 | O32 | 1.627724 |
| Si7 | O44 | 1.614052 |
| Si7 | O96 | 1.612905 |
| Si8 | O39 | 1.634259 |
| Si8 | O41 | 1.629969 |
| Si8 | O33 | 1.629872 |
| Si8 | O67 | 1.594096 |
| Si9 | O69 | 1.649464 |
| Si9 | O53 | 1.619402 |
| Si9 | O44 | 1.613982 |
| Si9 | O48 | 1.601331 |
| Si10 | O47 | 1.651539 |
| Si10 | O43 | 1.623129 |
| Si10 | O34 | 1.611125 |
| Si10 | O50 | 1.608632 |
| Si11 | O68 | 1.626352 |
| Si11 | O51 | 1.623690 |
| Si11 | O38 | 1.617977 |
| Si11 | O28 | 1.615019 |
| Si12 | O52 | 1.638110 |
| Si12 | O96 | 1.633538 |
| Si12 | O29 | 1.625338 |
| Si12 | O27 | 1.601298 |
| Si13 | O63 | 1.637386 |
| Si13 | O55 | 1.614123 |
| Si13 | O57 | 1.610688 |
| Si13 | O68 | 1.610543 |
| Si14 | O66 | 1.625153 |
| Si14 | O61 | 1.624588 |
| Si14 | O54 | 1.624121 |
| Si14 | O74 | 1.589552 |
| Si15 | O30 | 1.628501 |
| Si15 | O57 | 1.624031 |
| Si15 | O59 | 1.610558 |
| Si15 | O60 | 1.609804 |
| Si16 | O70 | 1.634216 |
| Si16 | O63 | 1.616340 |
| Si16 | O64 | 1.614307 |
| Si16 | O72 | 1.609322 |
| Si17 | O75 | 1.625959 |
| Si17 | O71 | 1.613710 |
| Si17 | O94 | 1.603435 |
| Si17 | O61 | 1.603400 |
| Si18 | O62 | 1.675131 |
| Si18 | O70 | 1.609155 |
| Si18 | O58 | 1.604790 |
| Si18 | O69 | 1.596807 |
| Si19 | O55 | 1.632082 |
| Si19 | O78 | 1.630769 |
| Si19 | O89 | 1.615702 |
| Si19 | O92 | 1.606150 |
| Si20 | O83 | 1.634446 |
| Si20 | O59 | 1.622557 |
| Si20 | O76 | 1.618497 |
| Si20 | O81 | 1.610132 |
| Si21 | O85 | 1.642139 |
| Si21 | O86 | 1.633471 |
| Si21 | O84 | 1.609570 |
| Si21 | O65 | 1.593293 |
| Si22 | O80 | 1.655479 |
| Si22 | O88 | 1.618325 |
| Si22 | O36 | 1.613547 |
| Si22 | O87 | 1.609351 |
| Si23 | O82 | 1.639656 |
| Si23 | O89 | 1.629872 |
| Si23 | O28 | 1.626388 |
| Si23 | O77 | 1.600656 |
| Si24 | O60 | 1.635793 |
| Si24 | O92 | 1.625924 |
| Si24 | O90 | 1.622969 |
| Si24 | O85 | 1.601026 |
| Si25 | O93 | 1.640177 |
| Si25 | O79 | 1.634374 |
| Si25 | O76 | 1.632063 |
| Si25 | O56 | 1.589509 |
| Si26 | O91 | 1.644744 |
| Si26 | O88 | 1.632219 |
| Si26 | O66 | 1.615773 |
| Si26 | O93 | 1.594697 |
| O27 | H108 | 0.982352 |
| O30 | Ga100 | 2.128965 |
| O30 | Al97 | 1.778676 |
| O31 | H109 | 0.964844 |
| O32 | H110 | 0.971587 |
| O33 | H111 | 0.971038 |
| O37 | H112 | 0.982868 |
| O38 | H113 | 0.979969 |
| O40 | H114 | 0.963282 |
| O42 | H115 | 0.962019 |
| O45 | H116 | 0.982399 |
| O46 | H117 | 0.958928 |
| O47 | H118 | 0.957007 |
| O49 | H119 | 0.967547 |
| O50 | H120 | 0.973597 |
| O52 | H121 | 0.962039 |
| O53 | H122 | 0.974838 |
| O56 | Al97 | 1.708241 |
| O62 | Al98 | 1.838953 |
| O62 | Co99 | 1.715808 |
| O65 | Al97 | 1.689946 |
| O67 | Al98 | 1.697624 |
| O73 | Al98 | 1.675968 |
| O74 | Al97 | 1.729304 |
| O77 | H123 | 0.981156 |
| O78 | H124 | 0.971317 |
| O79 | H125 | 0.972140 |
| O80 | H126 | 0.957532 |
| O81 | H127 | 0.968825 |
| O82 | H128 | 0.960342 |
| O83 | H129 | 0.960494 |
| O84 | H130 | 0.963876 |
| O86 | H131 | 0.957946 |
| O87 | H132 | 0.975791 |
| O90 | H133 | 0.974189 |
| O91 | H134 | 0.965441 |
| O94 | Al98 | 1.711297 |
| O95 | H135 | 0.981589 |
| Al98 | Co99 | 2.651546 |
| Co99 | Ga100 | 2.738896 |
| Co99 | O102 | 1.545226 |
| Co99 | O101 | 1.544398 |
| Ga100 | O101 | 2.053343 |
| Ga100 | O102 | 2.042835 |
| C103 | H107 | 1.088401 |
| C103 | H104 | 1.087344 |
| C103 | H105 | 1.086476 |
| C103 | H106 | 1.083636 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16780.76459403 | Eh |
| Nuclear Repulsion | 45913.40368227 | Eh |
| Electronic Energy | -62694.16827630 | Eh |
| One Electron Energy | -114666.83625773 | Eh |
| Two Electron Energy | 51972.66798142 | Eh |
| Potential Energy | -33493.10694974 | Eh |
| Kinetic Energy | 16712.34235571 | Eh |
| Virial Ratio | 2.00409411 | |
| Dispersion correction | -0.268054871 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.01772 | 0.65660 | -3.36112 |
| y | -8.02860 | 5.86035 | -2.16825 |
| z | 5.20405 | -1.82658 | 3.37748 |
| μ [Debye] | 13.30644 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16780.76459403 | Eh |
| Nuclear Repulsion | 45913.40368227 | Eh |
| <S^2> | 2.049 | (expected value: 2) |
| Dispersion correction | -0.268054871 | Eh |
Report data
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