GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_rc1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303692 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635324 |
| Si1 | O48 | 1.631016 |
| Si1 | O40 | 1.605496 |
| Si1 | O73 | 1.603454 |
| Si2 | O42 | 1.635871 |
| Si2 | O39 | 1.625975 |
| Si2 | O58 | 1.620162 |
| Si2 | O49 | 1.609940 |
| Si3 | O36 | 1.630663 |
| Si3 | O35 | 1.628468 |
| Si3 | O37 | 1.617828 |
| Si3 | O54 | 1.609193 |
| Si4 | O31 | 1.640276 |
| Si4 | O43 | 1.626220 |
| Si4 | O75 | 1.610302 |
| Si4 | O41 | 1.597921 |
| Si5 | O51 | 1.626099 |
| Si5 | O72 | 1.624874 |
| Si5 | O45 | 1.621112 |
| Si5 | O29 | 1.618863 |
| Si6 | O34 | 1.632087 |
| Si6 | O71 | 1.623805 |
| Si6 | O95 | 1.617992 |
| Si6 | O35 | 1.615605 |
| Si7 | O32 | 1.632874 |
| Si7 | O64 | 1.627042 |
| Si7 | O96 | 1.618776 |
| Si7 | O44 | 1.611410 |
| Si8 | O41 | 1.630273 |
| Si8 | O33 | 1.629189 |
| Si8 | O39 | 1.625242 |
| Si8 | O67 | 1.597249 |
| Si9 | O69 | 1.632485 |
| Si9 | O53 | 1.625419 |
| Si9 | O44 | 1.620009 |
| Si9 | O48 | 1.608492 |
| Si10 | O47 | 1.653013 |
| Si10 | O43 | 1.621662 |
| Si10 | O34 | 1.612189 |
| Si10 | O50 | 1.608986 |
| Si11 | O68 | 1.626162 |
| Si11 | O28 | 1.619102 |
| Si11 | O38 | 1.617025 |
| Si11 | O51 | 1.614945 |
| Si12 | O52 | 1.641618 |
| Si12 | O96 | 1.631866 |
| Si12 | O29 | 1.625730 |
| Si12 | O27 | 1.602905 |
| Si13 | O63 | 1.628332 |
| Si13 | O55 | 1.626688 |
| Si13 | O57 | 1.608465 |
| Si13 | O68 | 1.599889 |
| Si14 | O66 | 1.629293 |
| Si14 | O54 | 1.624745 |
| Si14 | O61 | 1.620740 |
| Si14 | O74 | 1.580446 |
| Si15 | O57 | 1.629418 |
| Si15 | O60 | 1.615032 |
| Si15 | O30 | 1.611431 |
| Si15 | O59 | 1.608690 |
| Si16 | O63 | 1.628859 |
| Si16 | O70 | 1.621037 |
| Si16 | O72 | 1.620338 |
| Si16 | O64 | 1.613183 |
| Si17 | O94 | 1.624261 |
| Si17 | O75 | 1.623966 |
| Si17 | O71 | 1.614860 |
| Si17 | O61 | 1.594670 |
| Si18 | O62 | 1.638188 |
| Si18 | O58 | 1.620587 |
| Si18 | O70 | 1.615160 |
| Si18 | O69 | 1.611524 |
| Si19 | O78 | 1.639534 |
| Si19 | O55 | 1.634986 |
| Si19 | O89 | 1.607642 |
| Si19 | O92 | 1.605267 |
| Si20 | O83 | 1.635508 |
| Si20 | O59 | 1.619957 |
| Si20 | O76 | 1.618292 |
| Si20 | O81 | 1.610813 |
| Si21 | O85 | 1.645633 |
| Si21 | O86 | 1.632244 |
| Si21 | O84 | 1.618662 |
| Si21 | O65 | 1.592507 |
| Si22 | O80 | 1.655710 |
| Si22 | O88 | 1.618119 |
| Si22 | O36 | 1.614288 |
| Si22 | O87 | 1.610297 |
| Si23 | O89 | 1.637526 |
| Si23 | O82 | 1.636180 |
| Si23 | O28 | 1.621131 |
| Si23 | O77 | 1.601032 |
| Si24 | O92 | 1.629916 |
| Si24 | O90 | 1.622279 |
| Si24 | O60 | 1.621808 |
| Si24 | O85 | 1.605963 |
| Si25 | O93 | 1.639304 |
| Si25 | O79 | 1.634836 |
| Si25 | O76 | 1.633311 |
| Si25 | O56 | 1.589515 |
| Si26 | O91 | 1.647252 |
| Si26 | O88 | 1.634033 |
| Si26 | O66 | 1.609555 |
| Si26 | O93 | 1.596194 |
| O27 | H108 | 0.985317 |
| O30 | Al97 | 1.774731 |
| O31 | H109 | 0.963714 |
| O32 | H110 | 0.972612 |
| O33 | H111 | 0.965885 |
| O37 | H112 | 0.982990 |
| O38 | H113 | 0.978960 |
| O40 | H114 | 0.963909 |
| O42 | H115 | 0.965363 |
| O45 | H116 | 0.983330 |
| O46 | H117 | 0.960369 |
| O47 | H118 | 0.958717 |
| O49 | H119 | 0.971701 |
| O50 | H120 | 0.975116 |
| O52 | H121 | 0.962266 |
| O53 | H122 | 0.980507 |
| O56 | Al97 | 1.711469 |
| O62 | Co99 | 1.959434 |
| O62 | Al98 | 1.785803 |
| O65 | Al97 | 1.709080 |
| O67 | Al98 | 1.681186 |
| O73 | Al98 | 1.686126 |
| O74 | Al97 | 1.718095 |
| O77 | H123 | 0.982898 |
| O78 | H124 | 0.974117 |
| O79 | H125 | 0.970789 |
| O80 | H126 | 0.956967 |
| O81 | H127 | 0.968812 |
| O82 | H128 | 0.958264 |
| O83 | H129 | 0.959970 |
| O84 | H130 | 0.969614 |
| O86 | H131 | 0.963471 |
| O87 | H132 | 0.976035 |
| O90 | H133 | 0.974923 |
| O91 | H134 | 0.967814 |
| O94 | Co99 | 2.075481 |
| O94 | Al98 | 1.751139 |
| O95 | H135 | 0.983743 |
| Al98 | Co99 | 2.500170 |
| Co99 | O102 | 1.593882 |
| Co99 | O101 | 1.588849 |
| Sn100 | O102 | 2.384238 |
| Sn100 | O101 | 2.333845 |
| C103 | H107 | 1.110269 |
| C103 | H105 | 1.109658 |
| C103 | H106 | 1.109459 |
| C103 | H104 | 1.089242 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15070.76627292 | Eh |
| Nuclear Repulsion | 44883.92440127 | Eh |
| Electronic Energy | -59954.69067418 | Eh |
| One Electron Energy | -110306.77039770 | Eh |
| Two Electron Energy | 50352.07972352 | Eh |
| Potential Energy | -29943.46065183 | Eh |
| Kinetic Energy | 14872.69437891 | Eh |
| Virial Ratio | 2.01331782 | |
| Dispersion correction | -0.272076860 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.39314 | -63.94833 | -4.55519 |
| y | 107.88550 | -110.43979 | -2.55429 |
| z | 4.32014 | -0.90970 | 3.41043 |
| μ [Debye] | 15.85422 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15070.76627292 | Eh |
| Nuclear Repulsion | 44883.92440127 | Eh |
| <S^2> | 3.762 | (expected value: 3.75) |
| Dispersion correction | -0.272076860 | Eh |
Report data
This HTML file
