GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wt_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303660 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639840 |
| Si1 | O46 | 1.636715 |
| Si1 | O40 | 1.605881 |
| Si1 | O73 | 1.598242 |
| Si2 | O42 | 1.637268 |
| Si2 | O39 | 1.628501 |
| Si2 | O58 | 1.620119 |
| Si2 | O49 | 1.610811 |
| Si3 | O35 | 1.625698 |
| Si3 | O36 | 1.625191 |
| Si3 | O54 | 1.619091 |
| Si3 | O37 | 1.615480 |
| Si4 | O31 | 1.639657 |
| Si4 | O43 | 1.627236 |
| Si4 | O75 | 1.623825 |
| Si4 | O41 | 1.587727 |
| Si5 | O72 | 1.628294 |
| Si5 | O51 | 1.620146 |
| Si5 | O45 | 1.617730 |
| Si5 | O29 | 1.615693 |
| Si6 | O71 | 1.624882 |
| Si6 | O34 | 1.623284 |
| Si6 | O35 | 1.618718 |
| Si6 | O95 | 1.613042 |
| Si7 | O64 | 1.634063 |
| Si7 | O32 | 1.630777 |
| Si7 | O96 | 1.616640 |
| Si7 | O44 | 1.609213 |
| Si8 | O41 | 1.646079 |
| Si8 | O33 | 1.630273 |
| Si8 | O39 | 1.625714 |
| Si8 | O67 | 1.589481 |
| Si9 | O69 | 1.634462 |
| Si9 | O44 | 1.626579 |
| Si9 | O53 | 1.625388 |
| Si9 | O48 | 1.604032 |
| Si10 | O47 | 1.651596 |
| Si10 | O43 | 1.619459 |
| Si10 | O34 | 1.613830 |
| Si10 | O50 | 1.605678 |
| Si11 | O68 | 1.627531 |
| Si11 | O51 | 1.620290 |
| Si11 | O38 | 1.617597 |
| Si11 | O28 | 1.615551 |
| Si12 | O52 | 1.639016 |
| Si12 | O96 | 1.629778 |
| Si12 | O29 | 1.625448 |
| Si12 | O27 | 1.601676 |
| Si13 | O63 | 1.639139 |
| Si13 | O57 | 1.614791 |
| Si13 | O55 | 1.609918 |
| Si13 | O68 | 1.607286 |
| Si14 | O61 | 1.643572 |
| Si14 | O66 | 1.616718 |
| Si14 | O54 | 1.616206 |
| Si14 | O74 | 1.589562 |
| Si15 | O57 | 1.635828 |
| Si15 | O59 | 1.624204 |
| Si15 | O30 | 1.620331 |
| Si15 | O60 | 1.607667 |
| Si16 | O63 | 1.636048 |
| Si16 | O70 | 1.614872 |
| Si16 | O64 | 1.610698 |
| Si16 | O72 | 1.607887 |
| Si17 | O61 | 1.638485 |
| Si17 | O75 | 1.613123 |
| Si17 | O94 | 1.605092 |
| Si17 | O71 | 1.604681 |
| Si18 | O62 | 1.633438 |
| Si18 | O70 | 1.624842 |
| Si18 | O58 | 1.623670 |
| Si18 | O69 | 1.607926 |
| Si19 | O55 | 1.633744 |
| Si19 | O78 | 1.629975 |
| Si19 | O89 | 1.615983 |
| Si19 | O92 | 1.607241 |
| Si20 | O83 | 1.636268 |
| Si20 | O76 | 1.626357 |
| Si20 | O59 | 1.618851 |
| Si20 | O81 | 1.612148 |
| Si21 | O85 | 1.641167 |
| Si21 | O86 | 1.638058 |
| Si21 | O84 | 1.607686 |
| Si21 | O65 | 1.598830 |
| Si22 | O80 | 1.653648 |
| Si22 | O88 | 1.618302 |
| Si22 | O36 | 1.614617 |
| Si22 | O87 | 1.607201 |
| Si23 | O82 | 1.639002 |
| Si23 | O89 | 1.629180 |
| Si23 | O28 | 1.625061 |
| Si23 | O77 | 1.601438 |
| Si24 | O60 | 1.633563 |
| Si24 | O92 | 1.625943 |
| Si24 | O90 | 1.624059 |
| Si24 | O85 | 1.603891 |
| Si25 | O93 | 1.645599 |
| Si25 | O79 | 1.631574 |
| Si25 | O76 | 1.627404 |
| Si25 | O56 | 1.588609 |
| Si26 | O91 | 1.641891 |
| Si26 | O88 | 1.629065 |
| Si26 | O66 | 1.622119 |
| Si26 | O93 | 1.589054 |
| O27 | H104 | 0.980842 |
| O30 | Al97 | 1.773939 |
| O31 | H105 | 0.963050 |
| O32 | H106 | 0.975063 |
| O33 | H107 | 0.972182 |
| O37 | H108 | 0.985688 |
| O38 | H109 | 0.976105 |
| O40 | H110 | 0.963096 |
| O42 | H111 | 0.969183 |
| O45 | H112 | 0.976695 |
| O46 | H113 | 0.961218 |
| O47 | H114 | 0.957182 |
| O49 | H115 | 0.973270 |
| O50 | H116 | 0.971717 |
| O52 | H117 | 0.960443 |
| O53 | H118 | 0.981701 |
| O56 | Al97 | 1.706644 |
| O62 | Co99 | 2.158762 |
| O62 | Al98 | 1.778941 |
| O65 | Al97 | 1.695058 |
| O67 | Al98 | 1.708774 |
| O73 | Al98 | 1.681253 |
| O74 | Al97 | 1.750653 |
| O77 | H119 | 0.979708 |
| O78 | H120 | 0.973472 |
| O79 | H121 | 0.972427 |
| O80 | H122 | 0.957633 |
| O81 | H123 | 0.972832 |
| O82 | H124 | 0.960185 |
| O83 | H125 | 0.966991 |
| O84 | H126 | 0.964926 |
| O86 | H127 | 0.964615 |
| O87 | H128 | 0.975148 |
| O90 | H129 | 0.977844 |
| O91 | H130 | 0.963741 |
| O94 | Al98 | 1.753122 |
| O95 | H131 | 0.982064 |
| Co99 | Zn100 | 2.333155 |
| O101 | H103 | 0.985895 |
| O101 | H102 | 0.969814 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16521.05496754 | Eh |
| Nuclear Repulsion | 44373.38393694 | Eh |
| Electronic Energy | -60894.43890448 | Eh |
| One Electron Energy | -111240.28469572 | Eh |
| Two Electron Energy | 50345.84579123 | Eh |
| Potential Energy | -32973.41916007 | Eh |
| Kinetic Energy | 16452.36419252 | Eh |
| Virial Ratio | 2.00417513 | |
| Dispersion correction | -0.261387301 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.73401 | -7.38269 | -2.64868 |
| y | 3.39815 | -5.33031 | -1.93216 |
| z | 15.36766 | -13.20083 | 2.16683 |
| μ [Debye] | 9.98895 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16521.05496754 | Eh |
| Nuclear Repulsion | 44373.38393694 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Dispersion correction | -0.261387301 | Eh |
Report data
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