GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303759 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoGaO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643528 |
| Si1 | O46 | 1.635568 |
| Si1 | O40 | 1.607494 |
| Si1 | O73 | 1.593950 |
| Si2 | O42 | 1.637651 |
| Si2 | O39 | 1.624188 |
| Si2 | O58 | 1.622063 |
| Si2 | O49 | 1.612035 |
| Si3 | O36 | 1.628792 |
| Si3 | O35 | 1.626782 |
| Si3 | O37 | 1.618760 |
| Si3 | O54 | 1.616781 |
| Si4 | O31 | 1.642873 |
| Si4 | O43 | 1.628727 |
| Si4 | O75 | 1.619354 |
| Si4 | O41 | 1.589973 |
| Si5 | O72 | 1.632563 |
| Si5 | O51 | 1.624405 |
| Si5 | O45 | 1.618954 |
| Si5 | O29 | 1.613965 |
| Si6 | O34 | 1.624581 |
| Si6 | O35 | 1.618335 |
| Si6 | O71 | 1.617875 |
| Si6 | O95 | 1.614123 |
| Si7 | O64 | 1.638598 |
| Si7 | O32 | 1.631083 |
| Si7 | O96 | 1.617280 |
| Si7 | O44 | 1.604382 |
| Si8 | O41 | 1.643814 |
| Si8 | O33 | 1.632870 |
| Si8 | O39 | 1.629956 |
| Si8 | O67 | 1.586958 |
| Si9 | O69 | 1.633335 |
| Si9 | O44 | 1.631735 |
| Si9 | O53 | 1.625424 |
| Si9 | O48 | 1.600747 |
| Si10 | O47 | 1.652643 |
| Si10 | O43 | 1.619143 |
| Si10 | O34 | 1.612126 |
| Si10 | O50 | 1.607024 |
| Si11 | O68 | 1.637152 |
| Si11 | O38 | 1.616752 |
| Si11 | O51 | 1.616098 |
| Si11 | O28 | 1.612904 |
| Si12 | O52 | 1.640167 |
| Si12 | O29 | 1.629222 |
| Si12 | O96 | 1.628654 |
| Si12 | O27 | 1.601426 |
| Si13 | O63 | 1.651839 |
| Si13 | O57 | 1.621967 |
| Si13 | O55 | 1.606681 |
| Si13 | O68 | 1.600262 |
| Si14 | O61 | 1.641491 |
| Si14 | O66 | 1.628691 |
| Si14 | O54 | 1.622198 |
| Si14 | O74 | 1.582396 |
| Si15 | O57 | 1.644540 |
| Si15 | O30 | 1.638186 |
| Si15 | O59 | 1.611676 |
| Si15 | O60 | 1.599663 |
| Si16 | O63 | 1.653566 |
| Si16 | O70 | 1.610990 |
| Si16 | O64 | 1.610880 |
| Si16 | O72 | 1.609954 |
| Si17 | O61 | 1.642296 |
| Si17 | O75 | 1.618726 |
| Si17 | O71 | 1.605890 |
| Si17 | O94 | 1.596421 |
| Si18 | O70 | 1.634144 |
| Si18 | O62 | 1.623042 |
| Si18 | O58 | 1.622044 |
| Si18 | O69 | 1.608454 |
| Si19 | O55 | 1.638651 |
| Si19 | O78 | 1.627382 |
| Si19 | O89 | 1.612877 |
| Si19 | O92 | 1.603420 |
| Si20 | O83 | 1.635357 |
| Si20 | O59 | 1.628043 |
| Si20 | O76 | 1.617555 |
| Si20 | O81 | 1.610022 |
| Si21 | O85 | 1.650274 |
| Si21 | O86 | 1.636134 |
| Si21 | O84 | 1.606968 |
| Si21 | O65 | 1.591877 |
| Si22 | O80 | 1.655495 |
| Si22 | O88 | 1.619241 |
| Si22 | O36 | 1.613351 |
| Si22 | O87 | 1.609820 |
| Si23 | O82 | 1.637628 |
| Si23 | O89 | 1.630206 |
| Si23 | O28 | 1.626425 |
| Si23 | O77 | 1.599459 |
| Si24 | O60 | 1.642030 |
| Si24 | O92 | 1.626850 |
| Si24 | O90 | 1.621744 |
| Si24 | O85 | 1.596200 |
| Si25 | O93 | 1.640273 |
| Si25 | O76 | 1.636530 |
| Si25 | O79 | 1.633618 |
| Si25 | O56 | 1.587122 |
| Si26 | O91 | 1.645913 |
| Si26 | O88 | 1.631027 |
| Si26 | O66 | 1.616348 |
| Si26 | O93 | 1.596222 |
| O27 | H101 | 0.984430 |
| O30 | Ga100 | 2.229620 |
| O30 | Al97 | 1.796932 |
| O31 | H102 | 0.963907 |
| O32 | H103 | 0.974325 |
| O33 | H104 | 0.972649 |
| O37 | H105 | 0.987308 |
| O38 | H106 | 0.978835 |
| O40 | H107 | 0.963911 |
| O42 | H108 | 0.968189 |
| O45 | H109 | 0.982090 |
| O46 | H110 | 0.959619 |
| O47 | H111 | 0.956406 |
| O49 | H112 | 0.971003 |
| O50 | H113 | 0.970620 |
| O52 | H114 | 0.961914 |
| O53 | H115 | 0.981956 |
| O56 | Al97 | 1.716452 |
| O62 | Co99 | 2.105313 |
| O62 | Al98 | 1.790191 |
| O65 | Al97 | 1.693124 |
| O67 | Al98 | 1.713589 |
| O73 | Al98 | 1.684373 |
| O74 | Al97 | 1.726180 |
| O77 | H116 | 0.979930 |
| O78 | H117 | 0.971657 |
| O79 | H118 | 0.976379 |
| O80 | H119 | 0.958464 |
| O81 | H120 | 0.970188 |
| O82 | H121 | 0.960963 |
| O83 | H122 | 0.965334 |
| O84 | H123 | 0.964834 |
| O86 | H124 | 0.960966 |
| O87 | H125 | 0.977697 |
| O90 | H126 | 0.976695 |
| O91 | H127 | 0.965349 |
| O94 | Al98 | 1.738396 |
| O95 | H128 | 0.980421 |
| Co99 | Ga100 | 2.308984 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16590.21469575 | Eh |
| Nuclear Repulsion | 43549.13007275 | Eh |
| Electronic Energy | -60139.34476850 | Eh |
| One Electron Energy | -109691.20655911 | Eh |
| Two Electron Energy | 49551.86179061 | Eh |
| Potential Energy | -33112.38577731 | Eh |
| Kinetic Energy | 16522.17108157 | Eh |
| Virial Ratio | 2.00411832 | |
| Dispersion correction | -0.255113606 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.29988 | -2.68990 | -2.98978 |
| y | -0.45632 | -1.40093 | -1.85725 |
| z | 3.82625 | -0.34151 | 3.48474 |
| μ [Debye] | 12.58936 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16590.21469575 | Eh |
| Nuclear Repulsion | 43549.13007275 | Eh |
| <S^2> | 2.039 | (expected value: 2) |
| Dispersion correction | -0.255113606 | Eh |
Report data
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