GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303681 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644577 |
| Si1 | O46 | 1.631532 |
| Si1 | O40 | 1.615824 |
| Si1 | O73 | 1.593936 |
| Si2 | O42 | 1.634904 |
| Si2 | O39 | 1.623675 |
| Si2 | O58 | 1.621030 |
| Si2 | O49 | 1.611525 |
| Si3 | O36 | 1.627789 |
| Si3 | O35 | 1.622467 |
| Si3 | O54 | 1.619633 |
| Si3 | O37 | 1.616373 |
| Si4 | O31 | 1.644015 |
| Si4 | O43 | 1.628231 |
| Si4 | O75 | 1.614936 |
| Si4 | O41 | 1.592870 |
| Si5 | O72 | 1.627209 |
| Si5 | O45 | 1.619483 |
| Si5 | O29 | 1.619249 |
| Si5 | O51 | 1.617898 |
| Si6 | O34 | 1.627560 |
| Si6 | O35 | 1.621748 |
| Si6 | O71 | 1.617008 |
| Si6 | O95 | 1.615562 |
| Si7 | O32 | 1.639586 |
| Si7 | O64 | 1.625508 |
| Si7 | O44 | 1.610990 |
| Si7 | O96 | 1.610544 |
| Si8 | O41 | 1.642791 |
| Si8 | O39 | 1.632052 |
| Si8 | O33 | 1.630631 |
| Si8 | O67 | 1.587938 |
| Si9 | O69 | 1.630010 |
| Si9 | O44 | 1.626569 |
| Si9 | O53 | 1.621811 |
| Si9 | O48 | 1.607465 |
| Si10 | O47 | 1.653135 |
| Si10 | O43 | 1.619587 |
| Si10 | O34 | 1.612882 |
| Si10 | O50 | 1.607736 |
| Si11 | O68 | 1.624872 |
| Si11 | O51 | 1.623567 |
| Si11 | O38 | 1.620101 |
| Si11 | O28 | 1.617078 |
| Si12 | O52 | 1.638053 |
| Si12 | O96 | 1.635532 |
| Si12 | O29 | 1.621551 |
| Si12 | O27 | 1.600937 |
| Si13 | O63 | 1.635199 |
| Si13 | O55 | 1.617048 |
| Si13 | O68 | 1.613363 |
| Si13 | O57 | 1.611214 |
| Si14 | O61 | 1.630246 |
| Si14 | O66 | 1.619384 |
| Si14 | O54 | 1.615833 |
| Si14 | O74 | 1.597443 |
| Si15 | O57 | 1.626526 |
| Si15 | O59 | 1.620995 |
| Si15 | O30 | 1.620364 |
| Si15 | O60 | 1.613849 |
| Si16 | O63 | 1.626896 |
| Si16 | O64 | 1.618929 |
| Si16 | O70 | 1.614891 |
| Si16 | O72 | 1.608310 |
| Si17 | O61 | 1.632484 |
| Si17 | O75 | 1.624376 |
| Si17 | O71 | 1.611225 |
| Si17 | O94 | 1.585324 |
| Si18 | O70 | 1.623400 |
| Si18 | O62 | 1.620923 |
| Si18 | O58 | 1.619149 |
| Si18 | O69 | 1.611295 |
| Si19 | O78 | 1.633507 |
| Si19 | O55 | 1.629733 |
| Si19 | O89 | 1.616905 |
| Si19 | O92 | 1.607387 |
| Si20 | O83 | 1.636068 |
| Si20 | O76 | 1.625634 |
| Si20 | O59 | 1.616753 |
| Si20 | O81 | 1.611933 |
| Si21 | O85 | 1.639106 |
| Si21 | O86 | 1.637083 |
| Si21 | O84 | 1.609482 |
| Si21 | O65 | 1.599207 |
| Si22 | O80 | 1.654389 |
| Si22 | O88 | 1.618592 |
| Si22 | O36 | 1.613100 |
| Si22 | O87 | 1.607752 |
| Si23 | O82 | 1.640907 |
| Si23 | O89 | 1.629353 |
| Si23 | O28 | 1.624872 |
| Si23 | O77 | 1.601927 |
| Si24 | O60 | 1.630616 |
| Si24 | O92 | 1.626099 |
| Si24 | O90 | 1.624139 |
| Si24 | O85 | 1.606370 |
| Si25 | O93 | 1.641582 |
| Si25 | O79 | 1.630920 |
| Si25 | O76 | 1.626359 |
| Si25 | O56 | 1.590381 |
| Si26 | O91 | 1.642231 |
| Si26 | O88 | 1.628774 |
| Si26 | O66 | 1.615964 |
| Si26 | O93 | 1.590876 |
| O27 | H108 | 0.979811 |
| O30 | Zn100 | 2.160662 |
| O30 | Al97 | 1.773136 |
| O31 | H109 | 0.964716 |
| O32 | H110 | 0.973610 |
| O33 | H111 | 0.970722 |
| O37 | H112 | 0.983736 |
| O38 | H113 | 0.980667 |
| O40 | H114 | 0.967795 |
| O42 | H115 | 0.964472 |
| O45 | H116 | 0.979731 |
| O46 | H117 | 0.960373 |
| O47 | H118 | 0.956692 |
| O49 | H119 | 0.971535 |
| O50 | H120 | 0.973021 |
| O52 | H121 | 0.960587 |
| O53 | H122 | 0.976599 |
| O56 | Al97 | 1.700098 |
| O62 | Al98 | 1.767107 |
| O65 | Al97 | 1.697303 |
| O67 | Al98 | 1.715375 |
| O73 | Al98 | 1.699236 |
| O74 | Al97 | 1.760886 |
| O77 | H123 | 0.981833 |
| O78 | H124 | 0.972394 |
| O79 | H125 | 0.968878 |
| O80 | H126 | 0.957750 |
| O81 | H127 | 0.971149 |
| O82 | H128 | 0.960780 |
| O83 | H129 | 0.963920 |
| O84 | H130 | 0.965674 |
| O86 | H131 | 0.963542 |
| O87 | H132 | 0.973636 |
| O90 | H133 | 0.976641 |
| O91 | H134 | 0.963403 |
| O94 | Al98 | 1.732702 |
| O95 | H135 | 0.981673 |
| Al97 | Zn100 | 2.742395 |
| Co99 | Zn100 | 2.293816 |
| Co99 | O102 | 1.867002 |
| Co99 | O101 | 1.613263 |
| O101 | C103 | 1.234988 |
| O102 | H107 | 0.998267 |
| O102 | H105 | 0.973978 |
| C103 | H106 | 1.091724 |
| C103 | H104 | 1.091483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.35932802 | Eh |
| Nuclear Repulsion | 45886.16819254 | Eh |
| Electronic Energy | -62521.52752056 | Eh |
| One Electron Energy | -114417.61193790 | Eh |
| Two Electron Energy | 51896.08441734 | Eh |
| Potential Energy | -33201.45718494 | Eh |
| Kinetic Energy | 16566.09785692 | Eh |
| Virial Ratio | 2.00418092 | |
| Dispersion correction | -0.273728672 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.07623 | -4.79561 | -3.71938 |
| y | 9.56486 | -11.52902 | -1.96415 |
| z | 5.81313 | -3.67905 | 2.13408 |
| μ [Debye] | 11.98855 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.35932802 | Eh |
| Nuclear Repulsion | 45886.16819254 | Eh |
| <S^2> | 0.831 | (expected value: 0.75) |
| Dispersion correction | -0.273728672 | Eh |
Report data
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