GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303699 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.632588 |
| Si1 | O48 | 1.629146 |
| Si1 | O40 | 1.614277 |
| Si1 | O73 | 1.611214 |
| Si2 | O42 | 1.637342 |
| Si2 | O39 | 1.625147 |
| Si2 | O58 | 1.621128 |
| Si2 | O49 | 1.610163 |
| Si3 | O36 | 1.628579 |
| Si3 | O35 | 1.628429 |
| Si3 | O37 | 1.617699 |
| Si3 | O54 | 1.608860 |
| Si4 | O31 | 1.641512 |
| Si4 | O43 | 1.628538 |
| Si4 | O75 | 1.610671 |
| Si4 | O41 | 1.597811 |
| Si5 | O72 | 1.629508 |
| Si5 | O51 | 1.622677 |
| Si5 | O45 | 1.618357 |
| Si5 | O29 | 1.617715 |
| Si6 | O34 | 1.630562 |
| Si6 | O95 | 1.620436 |
| Si6 | O71 | 1.616640 |
| Si6 | O35 | 1.615960 |
| Si7 | O32 | 1.634457 |
| Si7 | O64 | 1.627784 |
| Si7 | O96 | 1.613914 |
| Si7 | O44 | 1.612318 |
| Si8 | O33 | 1.632455 |
| Si8 | O41 | 1.628519 |
| Si8 | O39 | 1.624566 |
| Si8 | O67 | 1.599089 |
| Si9 | O44 | 1.624426 |
| Si9 | O53 | 1.622979 |
| Si9 | O69 | 1.622231 |
| Si9 | O48 | 1.617868 |
| Si10 | O47 | 1.652129 |
| Si10 | O43 | 1.620946 |
| Si10 | O34 | 1.611981 |
| Si10 | O50 | 1.608778 |
| Si11 | O68 | 1.625462 |
| Si11 | O51 | 1.617752 |
| Si11 | O38 | 1.614082 |
| Si11 | O28 | 1.613719 |
| Si12 | O52 | 1.639351 |
| Si12 | O96 | 1.634724 |
| Si12 | O29 | 1.624395 |
| Si12 | O27 | 1.601085 |
| Si13 | O63 | 1.642306 |
| Si13 | O55 | 1.631730 |
| Si13 | O57 | 1.602141 |
| Si13 | O68 | 1.595684 |
| Si14 | O61 | 1.630322 |
| Si14 | O66 | 1.627594 |
| Si14 | O54 | 1.624780 |
| Si14 | O74 | 1.580025 |
| Si15 | O57 | 1.640413 |
| Si15 | O60 | 1.617226 |
| Si15 | O30 | 1.614373 |
| Si15 | O59 | 1.610993 |
| Si16 | O63 | 1.637065 |
| Si16 | O64 | 1.621637 |
| Si16 | O70 | 1.612958 |
| Si16 | O72 | 1.611659 |
| Si17 | O75 | 1.623189 |
| Si17 | O71 | 1.619298 |
| Si17 | O94 | 1.607501 |
| Si17 | O61 | 1.606398 |
| Si18 | O69 | 1.623775 |
| Si18 | O70 | 1.623427 |
| Si18 | O58 | 1.619902 |
| Si18 | O62 | 1.616380 |
| Si19 | O55 | 1.641694 |
| Si19 | O78 | 1.634437 |
| Si19 | O89 | 1.610133 |
| Si19 | O92 | 1.601198 |
| Si20 | O83 | 1.637314 |
| Si20 | O76 | 1.620150 |
| Si20 | O59 | 1.619932 |
| Si20 | O81 | 1.611082 |
| Si21 | O85 | 1.648999 |
| Si21 | O86 | 1.635638 |
| Si21 | O84 | 1.613671 |
| Si21 | O65 | 1.590275 |
| Si22 | O80 | 1.655661 |
| Si22 | O88 | 1.616817 |
| Si22 | O36 | 1.614058 |
| Si22 | O87 | 1.610072 |
| Si23 | O82 | 1.636919 |
| Si23 | O89 | 1.630717 |
| Si23 | O28 | 1.623055 |
| Si23 | O77 | 1.599628 |
| Si24 | O92 | 1.634632 |
| Si24 | O60 | 1.625976 |
| Si24 | O90 | 1.622821 |
| Si24 | O85 | 1.601612 |
| Si25 | O93 | 1.643318 |
| Si25 | O79 | 1.635826 |
| Si25 | O76 | 1.634567 |
| Si25 | O56 | 1.587430 |
| Si26 | O91 | 1.646990 |
| Si26 | O88 | 1.635137 |
| Si26 | O66 | 1.613836 |
| Si26 | O93 | 1.595206 |
| O27 | H109 | 0.982675 |
| O30 | Al97 | 1.789445 |
| O31 | H110 | 0.965798 |
| O32 | H111 | 0.971623 |
| O33 | H112 | 0.966962 |
| O37 | H113 | 0.980233 |
| O38 | H114 | 0.974689 |
| O40 | H115 | 0.966958 |
| O42 | H116 | 0.965203 |
| O45 | H117 | 0.980833 |
| O46 | H118 | 0.967113 |
| O47 | H119 | 0.957600 |
| O49 | H120 | 0.972541 |
| O50 | H121 | 0.971484 |
| O52 | H122 | 0.961762 |
| O53 | H123 | 0.980562 |
| O56 | Al97 | 1.718781 |
| O62 | Al98 | 1.762595 |
| O65 | Al97 | 1.708324 |
| O67 | Al98 | 1.675374 |
| O73 | Al98 | 1.738029 |
| O74 | Al97 | 1.729331 |
| O77 | H124 | 0.979824 |
| O78 | H125 | 0.973402 |
| O79 | H126 | 0.974969 |
| O80 | H127 | 0.956505 |
| O81 | H128 | 0.970144 |
| O82 | H129 | 0.957641 |
| O83 | H130 | 0.963239 |
| O84 | H131 | 0.967409 |
| O86 | H132 | 0.961772 |
| O87 | H133 | 0.974925 |
| O90 | H134 | 0.974178 |
| O91 | H135 | 0.967709 |
| O94 | Al98 | 1.732792 |
| O95 | H136 | 0.980122 |
| Al98 | Co99 | 2.469578 |
| Co99 | O108 | 2.096666 |
| Co99 | O107 | 2.052773 |
| Co99 | O101 | 1.819881 |
| Sn100 | O107 | 2.373528 |
| Sn100 | O108 | 2.121881 |
| O101 | C102 | 1.239688 |
| C102 | H103 | 1.092361 |
| C102 | H105 | 1.090805 |
| H104 | O107 | 0.959180 |
| H106 | O108 | 0.964314 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15145.94719982 | Eh |
| Nuclear Repulsion | 45568.08007189 | Eh |
| Electronic Energy | -60714.02727171 | Eh |
| One Electron Energy | -111781.28977475 | Eh |
| Two Electron Energy | 51067.26250304 | Eh |
| Potential Energy | -30092.91479667 | Eh |
| Kinetic Energy | 14946.96759684 | Eh |
| Virial Ratio | 2.01331237 | |
| Dispersion correction | -0.277537891 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.30296 | -80.77219 | -6.46924 |
| y | 117.60635 | -118.34155 | -0.73519 |
| z | -25.58430 | 28.15157 | 2.56726 |
| μ [Debye] | 17.78938 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15145.94719982 | Eh |
| Nuclear Repulsion | 45568.08007189 | Eh |
| <S^2> | 3.77 | (expected value: 3.75) |
| Dispersion correction | -0.277537891 | Eh |
Report data
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