GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_o1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303668 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639180 |
| Si1 | O46 | 1.636289 |
| Si1 | O40 | 1.603356 |
| Si1 | O73 | 1.602216 |
| Si2 | O42 | 1.633592 |
| Si2 | O39 | 1.624417 |
| Si2 | O58 | 1.623894 |
| Si2 | O49 | 1.608074 |
| Si3 | O36 | 1.623368 |
| Si3 | O35 | 1.621482 |
| Si3 | O54 | 1.621300 |
| Si3 | O37 | 1.611906 |
| Si4 | O31 | 1.640657 |
| Si4 | O43 | 1.627095 |
| Si4 | O75 | 1.619489 |
| Si4 | O41 | 1.593309 |
| Si5 | O72 | 1.627659 |
| Si5 | O45 | 1.618432 |
| Si5 | O51 | 1.617464 |
| Si5 | O29 | 1.616986 |
| Si6 | O34 | 1.627115 |
| Si6 | O71 | 1.624893 |
| Si6 | O35 | 1.622087 |
| Si6 | O95 | 1.614781 |
| Si7 | O32 | 1.629164 |
| Si7 | O64 | 1.627642 |
| Si7 | O96 | 1.614554 |
| Si7 | O44 | 1.612998 |
| Si8 | O41 | 1.638606 |
| Si8 | O33 | 1.628813 |
| Si8 | O39 | 1.628015 |
| Si8 | O67 | 1.593442 |
| Si9 | O69 | 1.641709 |
| Si9 | O53 | 1.621860 |
| Si9 | O44 | 1.618105 |
| Si9 | O48 | 1.604683 |
| Si10 | O47 | 1.652580 |
| Si10 | O43 | 1.621138 |
| Si10 | O34 | 1.614547 |
| Si10 | O50 | 1.607295 |
| Si11 | O68 | 1.625226 |
| Si11 | O51 | 1.623141 |
| Si11 | O38 | 1.619256 |
| Si11 | O28 | 1.616221 |
| Si12 | O52 | 1.638225 |
| Si12 | O96 | 1.631462 |
| Si12 | O29 | 1.623442 |
| Si12 | O27 | 1.601146 |
| Si13 | O63 | 1.627632 |
| Si13 | O57 | 1.616567 |
| Si13 | O68 | 1.612598 |
| Si13 | O55 | 1.612577 |
| Si14 | O61 | 1.630370 |
| Si14 | O66 | 1.614033 |
| Si14 | O54 | 1.606253 |
| Si14 | O74 | 1.602426 |
| Si15 | O30 | 1.642558 |
| Si15 | O59 | 1.622995 |
| Si15 | O57 | 1.618124 |
| Si15 | O60 | 1.607246 |
| Si16 | O70 | 1.624060 |
| Si16 | O63 | 1.618408 |
| Si16 | O64 | 1.613164 |
| Si16 | O72 | 1.606842 |
| Si17 | O61 | 1.620952 |
| Si17 | O75 | 1.619524 |
| Si17 | O71 | 1.612891 |
| Si17 | O94 | 1.604111 |
| Si18 | O62 | 1.654659 |
| Si18 | O58 | 1.613403 |
| Si18 | O70 | 1.611842 |
| Si18 | O69 | 1.603305 |
| Si19 | O78 | 1.631187 |
| Si19 | O55 | 1.629942 |
| Si19 | O89 | 1.618240 |
| Si19 | O92 | 1.610153 |
| Si20 | O83 | 1.635836 |
| Si20 | O76 | 1.627867 |
| Si20 | O59 | 1.620145 |
| Si20 | O81 | 1.610800 |
| Si21 | O85 | 1.639828 |
| Si21 | O86 | 1.637472 |
| Si21 | O84 | 1.604480 |
| Si21 | O65 | 1.598712 |
| Si22 | O80 | 1.652325 |
| Si22 | O88 | 1.619244 |
| Si22 | O36 | 1.614360 |
| Si22 | O87 | 1.605667 |
| Si23 | O82 | 1.640405 |
| Si23 | O89 | 1.628495 |
| Si23 | O28 | 1.625678 |
| Si23 | O77 | 1.601900 |
| Si24 | O60 | 1.637150 |
| Si24 | O90 | 1.625402 |
| Si24 | O92 | 1.624705 |
| Si24 | O85 | 1.604107 |
| Si25 | O93 | 1.644965 |
| Si25 | O79 | 1.629887 |
| Si25 | O76 | 1.626487 |
| Si25 | O56 | 1.587964 |
| Si26 | O91 | 1.640187 |
| Si26 | O88 | 1.628139 |
| Si26 | O66 | 1.621653 |
| Si26 | O93 | 1.587601 |
| O27 | H102 | 0.978969 |
| O30 | Zn100 | 2.079781 |
| O30 | Al97 | 1.791205 |
| O31 | H103 | 0.964018 |
| O32 | H104 | 0.973694 |
| O33 | H105 | 0.971651 |
| O37 | H106 | 0.981722 |
| O38 | H107 | 0.978662 |
| O40 | H108 | 0.964154 |
| O42 | H109 | 0.965280 |
| O45 | H110 | 0.977198 |
| O46 | H111 | 0.961873 |
| O47 | H112 | 0.958403 |
| O49 | H113 | 0.970724 |
| O50 | H114 | 0.975973 |
| O52 | H115 | 0.960044 |
| O53 | H116 | 0.976506 |
| O56 | Al97 | 1.703305 |
| O62 | Co99 | 1.852053 |
| O62 | Al98 | 1.810935 |
| O65 | Al97 | 1.677803 |
| O67 | Al98 | 1.697990 |
| O73 | Al98 | 1.680855 |
| O74 | Zn100 | 2.169843 |
| O74 | Al97 | 1.756049 |
| O77 | H117 | 0.980853 |
| O78 | H118 | 0.975139 |
| O79 | H119 | 0.969701 |
| O80 | H120 | 0.956670 |
| O81 | H121 | 0.971418 |
| O82 | H122 | 0.960794 |
| O83 | H123 | 0.966941 |
| O84 | H124 | 0.962921 |
| O86 | H125 | 0.960516 |
| O87 | H126 | 0.971737 |
| O90 | H127 | 0.980450 |
| O91 | H128 | 0.962968 |
| O94 | Al98 | 1.745145 |
| O95 | H129 | 0.985826 |
| Al98 | Co99 | 2.665732 |
| Co99 | Zn100 | 2.374673 |
| Co99 | O101 | 1.600869 |
| Zn100 | O101 | 1.816746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16519.85492531 | Eh |
| Nuclear Repulsion | 44219.07951210 | Eh |
| Electronic Energy | -60738.93443741 | Eh |
| One Electron Energy | -110927.64074440 | Eh |
| Two Electron Energy | 50188.70630698 | Eh |
| Potential Energy | -32971.48620306 | Eh |
| Kinetic Energy | 16451.63127775 | Eh |
| Virial Ratio | 2.00414692 | |
| Dispersion correction | -0.256214890 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.13670 | -5.51659 | -2.37989 |
| y | 0.85538 | -1.87876 | -1.02338 |
| z | 10.12421 | -8.34152 | 1.78268 |
| μ [Debye] | 7.99320 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16519.85492531 | Eh |
| Nuclear Repulsion | 44219.0795121 | Eh |
| <S^2> | 3.772 | (expected value: 3.75) |
| Dispersion correction | -0.256214890 | Eh |
Report data
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