GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_rc2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303691 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638845 |
| Si1 | O46 | 1.634506 |
| Si1 | O40 | 1.605884 |
| Si1 | O73 | 1.597274 |
| Si2 | O42 | 1.635281 |
| Si2 | O58 | 1.624964 |
| Si2 | O39 | 1.620637 |
| Si2 | O49 | 1.609710 |
| Si3 | O36 | 1.631665 |
| Si3 | O35 | 1.624680 |
| Si3 | O37 | 1.618926 |
| Si3 | O54 | 1.609383 |
| Si4 | O31 | 1.642878 |
| Si4 | O43 | 1.629075 |
| Si4 | O75 | 1.610780 |
| Si4 | O41 | 1.598571 |
| Si5 | O72 | 1.628043 |
| Si5 | O51 | 1.624012 |
| Si5 | O45 | 1.619248 |
| Si5 | O29 | 1.616685 |
| Si6 | O34 | 1.631948 |
| Si6 | O35 | 1.619374 |
| Si6 | O95 | 1.617739 |
| Si6 | O71 | 1.614865 |
| Si7 | O32 | 1.631866 |
| Si7 | O64 | 1.630705 |
| Si7 | O96 | 1.616783 |
| Si7 | O44 | 1.606101 |
| Si8 | O41 | 1.631815 |
| Si8 | O33 | 1.631434 |
| Si8 | O39 | 1.630831 |
| Si8 | O67 | 1.593728 |
| Si9 | O69 | 1.633001 |
| Si9 | O44 | 1.625173 |
| Si9 | O53 | 1.623304 |
| Si9 | O48 | 1.603557 |
| Si10 | O47 | 1.653784 |
| Si10 | O43 | 1.620416 |
| Si10 | O34 | 1.611058 |
| Si10 | O50 | 1.609582 |
| Si11 | O68 | 1.626420 |
| Si11 | O28 | 1.619483 |
| Si11 | O38 | 1.617296 |
| Si11 | O51 | 1.616180 |
| Si12 | O52 | 1.640971 |
| Si12 | O96 | 1.630351 |
| Si12 | O29 | 1.625807 |
| Si12 | O27 | 1.601199 |
| Si13 | O55 | 1.631451 |
| Si13 | O63 | 1.628862 |
| Si13 | O57 | 1.605731 |
| Si13 | O68 | 1.601400 |
| Si14 | O66 | 1.629165 |
| Si14 | O54 | 1.625428 |
| Si14 | O61 | 1.616047 |
| Si14 | O74 | 1.586013 |
| Si15 | O57 | 1.633770 |
| Si15 | O60 | 1.621072 |
| Si15 | O59 | 1.608262 |
| Si15 | O30 | 1.605654 |
| Si16 | O63 | 1.632098 |
| Si16 | O64 | 1.616425 |
| Si16 | O70 | 1.614841 |
| Si16 | O72 | 1.613076 |
| Si17 | O75 | 1.627112 |
| Si17 | O71 | 1.619348 |
| Si17 | O61 | 1.604379 |
| Si17 | O94 | 1.602339 |
| Si18 | O70 | 1.627919 |
| Si18 | O62 | 1.627370 |
| Si18 | O58 | 1.614243 |
| Si18 | O69 | 1.612503 |
| Si19 | O78 | 1.639869 |
| Si19 | O55 | 1.635966 |
| Si19 | O92 | 1.606167 |
| Si19 | O89 | 1.605095 |
| Si20 | O83 | 1.636875 |
| Si20 | O59 | 1.619500 |
| Si20 | O76 | 1.617278 |
| Si20 | O81 | 1.610841 |
| Si21 | O85 | 1.648524 |
| Si21 | O86 | 1.628944 |
| Si21 | O84 | 1.618508 |
| Si21 | O65 | 1.593429 |
| Si22 | O80 | 1.655446 |
| Si22 | O88 | 1.618391 |
| Si22 | O36 | 1.612205 |
| Si22 | O87 | 1.610679 |
| Si23 | O89 | 1.637390 |
| Si23 | O82 | 1.636071 |
| Si23 | O28 | 1.620387 |
| Si23 | O77 | 1.599948 |
| Si24 | O92 | 1.633767 |
| Si24 | O90 | 1.620225 |
| Si24 | O60 | 1.618916 |
| Si24 | O85 | 1.609680 |
| Si25 | O93 | 1.636701 |
| Si25 | O79 | 1.635282 |
| Si25 | O76 | 1.632537 |
| Si25 | O56 | 1.590464 |
| Si26 | O91 | 1.646854 |
| Si26 | O88 | 1.632849 |
| Si26 | O66 | 1.609518 |
| Si26 | O93 | 1.597849 |
| O27 | H107 | 0.982694 |
| O30 | Al97 | 1.770479 |
| O31 | H108 | 0.964071 |
| O32 | H109 | 0.971137 |
| O33 | H110 | 0.968699 |
| O37 | H111 | 0.981486 |
| O38 | H112 | 0.980175 |
| O40 | H113 | 0.964502 |
| O42 | H114 | 0.963473 |
| O45 | H115 | 0.981974 |
| O46 | H116 | 0.958552 |
| O47 | H117 | 0.957102 |
| O49 | H118 | 0.969386 |
| O50 | H119 | 0.973418 |
| O52 | H120 | 0.961425 |
| O53 | H121 | 0.976974 |
| O56 | Al97 | 1.708848 |
| O62 | Co99 | 1.921039 |
| O62 | Al98 | 1.799382 |
| O65 | Al97 | 1.719971 |
| O67 | Al98 | 1.692982 |
| O73 | Al98 | 1.693910 |
| O74 | Al97 | 1.715541 |
| O77 | H122 | 0.981291 |
| O78 | H123 | 0.973647 |
| O79 | H124 | 0.971109 |
| O80 | H125 | 0.957113 |
| O81 | H126 | 0.968507 |
| O82 | H127 | 0.958873 |
| O83 | H128 | 0.961011 |
| O84 | H129 | 0.968245 |
| O86 | H130 | 0.961984 |
| O87 | H131 | 0.974738 |
| O90 | H132 | 0.973120 |
| O91 | H133 | 0.967811 |
| O94 | Al98 | 1.732404 |
| O95 | H134 | 0.981104 |
| Al98 | Co99 | 2.508240 |
| Co99 | O101 | 1.654577 |
| Sn100 | O101 | 2.099360 |
| C102 | H104 | 1.105297 |
| C102 | H106 | 1.103349 |
| C102 | H103 | 1.102166 |
| C102 | H105 | 1.084676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14995.70439400 | Eh |
| Nuclear Repulsion | 43947.97826732 | Eh |
| Electronic Energy | -58943.68266131 | Eh |
| One Electron Energy | -108336.72947890 | Eh |
| Two Electron Energy | 49393.04681758 | Eh |
| Potential Energy | -29793.82625386 | Eh |
| Kinetic Energy | 14798.12185986 | Eh |
| Virial Ratio | 2.01335187 | |
| Dispersion correction | -0.268740931 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.79900 | -75.70184 | -4.90284 |
| y | 133.46893 | -136.06456 | -2.59563 |
| z | 8.67883 | -4.74927 | 3.92956 |
| μ [Debye] | 17.27984 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14995.704394 | Eh |
| Nuclear Repulsion | 43947.97826732 | Eh |
| <S^2> | 3.763 | (expected value: 3.75) |
| Dispersion correction | -0.268740931 | Eh |
Report data
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