GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303679 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636896 |
| Si1 | O46 | 1.634310 |
| Si1 | O40 | 1.609847 |
| Si1 | O73 | 1.602915 |
| Si2 | O42 | 1.635766 |
| Si2 | O39 | 1.627030 |
| Si2 | O58 | 1.621382 |
| Si2 | O49 | 1.609093 |
| Si3 | O36 | 1.624977 |
| Si3 | O35 | 1.621764 |
| Si3 | O54 | 1.617378 |
| Si3 | O37 | 1.612016 |
| Si4 | O31 | 1.639585 |
| Si4 | O43 | 1.628446 |
| Si4 | O75 | 1.619206 |
| Si4 | O41 | 1.590480 |
| Si5 | O72 | 1.625181 |
| Si5 | O51 | 1.618829 |
| Si5 | O29 | 1.615848 |
| Si5 | O45 | 1.614947 |
| Si6 | O34 | 1.627238 |
| Si6 | O71 | 1.624165 |
| Si6 | O35 | 1.619495 |
| Si6 | O95 | 1.614107 |
| Si7 | O32 | 1.630800 |
| Si7 | O64 | 1.629700 |
| Si7 | O96 | 1.615576 |
| Si7 | O44 | 1.611062 |
| Si8 | O41 | 1.640355 |
| Si8 | O33 | 1.630208 |
| Si8 | O39 | 1.625895 |
| Si8 | O67 | 1.593169 |
| Si9 | O69 | 1.636346 |
| Si9 | O44 | 1.622572 |
| Si9 | O53 | 1.622508 |
| Si9 | O48 | 1.605992 |
| Si10 | O47 | 1.651709 |
| Si10 | O43 | 1.621309 |
| Si10 | O34 | 1.614376 |
| Si10 | O50 | 1.606333 |
| Si11 | O68 | 1.624202 |
| Si11 | O51 | 1.620578 |
| Si11 | O28 | 1.615687 |
| Si11 | O38 | 1.615197 |
| Si12 | O52 | 1.638036 |
| Si12 | O96 | 1.631176 |
| Si12 | O29 | 1.622905 |
| Si12 | O27 | 1.600844 |
| Si13 | O63 | 1.625922 |
| Si13 | O57 | 1.617648 |
| Si13 | O55 | 1.613559 |
| Si13 | O68 | 1.606906 |
| Si14 | O66 | 1.618359 |
| Si14 | O61 | 1.613532 |
| Si14 | O54 | 1.611508 |
| Si14 | O74 | 1.603969 |
| Si15 | O30 | 1.640565 |
| Si15 | O57 | 1.619514 |
| Si15 | O59 | 1.618048 |
| Si15 | O60 | 1.609502 |
| Si16 | O63 | 1.624691 |
| Si16 | O70 | 1.619119 |
| Si16 | O64 | 1.613029 |
| Si16 | O72 | 1.605292 |
| Si17 | O75 | 1.617456 |
| Si17 | O94 | 1.613296 |
| Si17 | O71 | 1.612303 |
| Si17 | O61 | 1.607188 |
| Si18 | O62 | 1.639757 |
| Si18 | O58 | 1.618232 |
| Si18 | O70 | 1.616659 |
| Si18 | O69 | 1.607599 |
| Si19 | O78 | 1.631582 |
| Si19 | O55 | 1.630268 |
| Si19 | O89 | 1.615793 |
| Si19 | O92 | 1.610059 |
| Si20 | O83 | 1.636053 |
| Si20 | O76 | 1.625922 |
| Si20 | O59 | 1.621910 |
| Si20 | O81 | 1.609434 |
| Si21 | O85 | 1.637739 |
| Si21 | O86 | 1.634696 |
| Si21 | O84 | 1.609462 |
| Si21 | O65 | 1.599680 |
| Si22 | O80 | 1.651918 |
| Si22 | O88 | 1.619423 |
| Si22 | O36 | 1.613980 |
| Si22 | O87 | 1.606555 |
| Si23 | O82 | 1.638679 |
| Si23 | O89 | 1.629779 |
| Si23 | O28 | 1.623218 |
| Si23 | O77 | 1.600906 |
| Si24 | O60 | 1.634947 |
| Si24 | O92 | 1.624319 |
| Si24 | O90 | 1.622932 |
| Si24 | O85 | 1.606191 |
| Si25 | O93 | 1.641970 |
| Si25 | O79 | 1.630321 |
| Si25 | O76 | 1.626859 |
| Si25 | O56 | 1.591144 |
| Si26 | O91 | 1.640078 |
| Si26 | O88 | 1.629517 |
| Si26 | O66 | 1.617704 |
| Si26 | O93 | 1.590188 |
| O27 | H109 | 0.976924 |
| O30 | Zn100 | 1.925126 |
| O30 | Al97 | 1.786730 |
| O31 | H110 | 0.962871 |
| O32 | H111 | 0.972373 |
| O33 | H112 | 0.969120 |
| O37 | H113 | 0.976488 |
| O38 | H114 | 0.972464 |
| O40 | H115 | 0.964138 |
| O42 | H116 | 0.965008 |
| O45 | H117 | 0.972230 |
| O46 | H118 | 0.962092 |
| O47 | H119 | 0.956779 |
| O49 | H120 | 0.972086 |
| O50 | H121 | 0.971559 |
| O52 | H122 | 0.958476 |
| O53 | H123 | 0.976189 |
| O56 | Al97 | 1.700297 |
| O62 | Co99 | 1.953082 |
| O62 | Al98 | 1.778618 |
| O65 | Al97 | 1.682449 |
| O67 | Al98 | 1.701333 |
| O73 | Al98 | 1.685580 |
| O74 | Zn100 | 2.179902 |
| O74 | Al97 | 1.761688 |
| O77 | H124 | 0.977354 |
| O78 | H125 | 0.972942 |
| O79 | H126 | 0.968393 |
| O80 | H127 | 0.954963 |
| O81 | H128 | 0.971136 |
| O82 | H129 | 0.958691 |
| O83 | H130 | 0.964764 |
| O84 | H131 | 0.963692 |
| O86 | H132 | 0.961093 |
| O87 | H133 | 0.972109 |
| O90 | H134 | 0.977199 |
| O91 | H135 | 0.963274 |
| O94 | Co99 | 2.075393 |
| O94 | Al98 | 1.767149 |
| O95 | H136 | 0.980790 |
| Al97 | Zn100 | 2.697178 |
| Al98 | Co99 | 2.664202 |
| Co99 | Zn100 | 2.499222 |
| Co99 | O108 | 1.938395 |
| Co99 | O107 | 1.879478 |
| Zn100 | O101 | 2.141826 |
| Zn100 | O107 | 1.940432 |
| Zn100 | O108 | 1.860448 |
| O101 | C102 | 1.228844 |
| C102 | H105 | 1.094835 |
| C102 | H103 | 1.093328 |
| H104 | O107 | 0.970225 |
| H106 | O108 | 0.958517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16710.50464020 | Eh |
| Nuclear Repulsion | 46735.62580434 | Eh |
| Electronic Energy | -63446.13044454 | Eh |
| One Electron Energy | -116216.56895436 | Eh |
| Two Electron Energy | 52770.43850981 | Eh |
| Potential Energy | -33351.49018125 | Eh |
| Kinetic Energy | 16640.98554105 | Eh |
| Virial Ratio | 2.00417758 | |
| Dispersion correction | -0.274083934 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.32550 | 0.84635 | -3.47915 |
| y | -1.51259 | -0.53805 | -2.05065 |
| z | 5.73966 | -4.14233 | 1.59733 |
| μ [Debye] | 11.03887 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16710.5046402 | Eh |
| Nuclear Repulsion | 46735.62580434 | Eh |
| <S^2> | 1.164 | (expected value: 0.75) |
| Dispersion correction | -0.274083934 | Eh |
Report data
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