GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303657 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO73Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636564 |
| Si1 | O46 | 1.635594 |
| Si1 | O40 | 1.604074 |
| Si1 | O73 | 1.599661 |
| Si2 | O42 | 1.635554 |
| Si2 | O39 | 1.627163 |
| Si2 | O58 | 1.619280 |
| Si2 | O49 | 1.610599 |
| Si3 | O36 | 1.626449 |
| Si3 | O54 | 1.624574 |
| Si3 | O35 | 1.620799 |
| Si3 | O37 | 1.613923 |
| Si4 | O31 | 1.639700 |
| Si4 | O43 | 1.627359 |
| Si4 | O75 | 1.618777 |
| Si4 | O41 | 1.590552 |
| Si5 | O72 | 1.627562 |
| Si5 | O51 | 1.621373 |
| Si5 | O45 | 1.619168 |
| Si5 | O29 | 1.616245 |
| Si6 | O34 | 1.627235 |
| Si6 | O71 | 1.623739 |
| Si6 | O35 | 1.622651 |
| Si6 | O95 | 1.614553 |
| Si7 | O64 | 1.633070 |
| Si7 | O32 | 1.629205 |
| Si7 | O96 | 1.618357 |
| Si7 | O44 | 1.610727 |
| Si8 | O41 | 1.639167 |
| Si8 | O33 | 1.629210 |
| Si8 | O39 | 1.624830 |
| Si8 | O67 | 1.592100 |
| Si9 | O69 | 1.636664 |
| Si9 | O53 | 1.624927 |
| Si9 | O44 | 1.623622 |
| Si9 | O48 | 1.604317 |
| Si10 | O47 | 1.653387 |
| Si10 | O43 | 1.620210 |
| Si10 | O34 | 1.614609 |
| Si10 | O50 | 1.607098 |
| Si11 | O68 | 1.628207 |
| Si11 | O51 | 1.619308 |
| Si11 | O38 | 1.618861 |
| Si11 | O28 | 1.615994 |
| Si12 | O52 | 1.639798 |
| Si12 | O96 | 1.629688 |
| Si12 | O29 | 1.626292 |
| Si12 | O27 | 1.602221 |
| Si13 | O63 | 1.631847 |
| Si13 | O57 | 1.625859 |
| Si13 | O68 | 1.609732 |
| Si13 | O55 | 1.607011 |
| Si14 | O61 | 1.621005 |
| Si14 | O66 | 1.616053 |
| Si14 | O54 | 1.609877 |
| Si14 | O74 | 1.608773 |
| Si15 | O30 | 1.639499 |
| Si15 | O59 | 1.624258 |
| Si15 | O57 | 1.624192 |
| Si15 | O60 | 1.601462 |
| Si16 | O63 | 1.634620 |
| Si16 | O70 | 1.617423 |
| Si16 | O72 | 1.612286 |
| Si16 | O64 | 1.609289 |
| Si17 | O61 | 1.619857 |
| Si17 | O75 | 1.616676 |
| Si17 | O71 | 1.613966 |
| Si17 | O94 | 1.610460 |
| Si18 | O62 | 1.634115 |
| Si18 | O58 | 1.620974 |
| Si18 | O70 | 1.620389 |
| Si18 | O69 | 1.608017 |
| Si19 | O55 | 1.633550 |
| Si19 | O78 | 1.627865 |
| Si19 | O89 | 1.616689 |
| Si19 | O92 | 1.610479 |
| Si20 | O83 | 1.633563 |
| Si20 | O76 | 1.625261 |
| Si20 | O59 | 1.623182 |
| Si20 | O81 | 1.611695 |
| Si21 | O85 | 1.639763 |
| Si21 | O86 | 1.636405 |
| Si21 | O84 | 1.603531 |
| Si21 | O65 | 1.599404 |
| Si22 | O80 | 1.652796 |
| Si22 | O88 | 1.620716 |
| Si22 | O36 | 1.614409 |
| Si22 | O87 | 1.606495 |
| Si23 | O82 | 1.639021 |
| Si23 | O89 | 1.629710 |
| Si23 | O28 | 1.625574 |
| Si23 | O77 | 1.601795 |
| Si24 | O60 | 1.641969 |
| Si24 | O90 | 1.623153 |
| Si24 | O92 | 1.622297 |
| Si24 | O85 | 1.601770 |
| Si25 | O93 | 1.641192 |
| Si25 | O76 | 1.628882 |
| Si25 | O79 | 1.628811 |
| Si25 | O56 | 1.588564 |
| Si26 | O91 | 1.640374 |
| Si26 | O88 | 1.627268 |
| Si26 | O66 | 1.620379 |
| Si26 | O93 | 1.589829 |
| O27 | H106 | 0.982591 |
| O30 | Zn100 | 1.998814 |
| O30 | Al97 | 1.790001 |
| O31 | H107 | 0.962266 |
| O32 | H108 | 0.974146 |
| O33 | H109 | 0.968474 |
| O37 | H110 | 0.985802 |
| O38 | H111 | 0.977151 |
| O40 | H112 | 0.962794 |
| O42 | H113 | 0.966188 |
| O45 | H114 | 0.978136 |
| O46 | H115 | 0.957371 |
| O47 | H116 | 0.957967 |
| O49 | H117 | 0.971801 |
| O50 | H118 | 0.975503 |
| O52 | H119 | 0.961014 |
| O53 | H120 | 0.979708 |
| O56 | Al97 | 1.700702 |
| O62 | Co99 | 1.941201 |
| O62 | Al98 | 1.786834 |
| O65 | Al97 | 1.676299 |
| O67 | Al98 | 1.693330 |
| O73 | Al98 | 1.676861 |
| O74 | Zn100 | 2.129856 |
| O74 | Al97 | 1.756553 |
| O77 | H121 | 0.981148 |
| O78 | H122 | 0.973328 |
| O79 | H123 | 0.969310 |
| O80 | H124 | 0.957913 |
| O81 | H125 | 0.971905 |
| O82 | H126 | 0.960755 |
| O83 | H127 | 0.966387 |
| O84 | H128 | 0.962514 |
| O86 | H129 | 0.959796 |
| O87 | H130 | 0.973835 |
| O90 | H131 | 0.977559 |
| O91 | H132 | 0.962613 |
| O94 | Co99 | 2.026111 |
| O94 | Al98 | 1.765231 |
| O95 | H133 | 0.985984 |
| Al97 | Zn100 | 2.736780 |
| Al98 | Co99 | 2.543388 |
| Co99 | Zn100 | 2.598246 |
| Co99 | O105 | 1.761707 |
| Co99 | O104 | 1.753012 |
| Zn100 | O105 | 2.142612 |
| Zn100 | O101 | 2.088559 |
| Zn100 | O104 | 1.853893 |
| O101 | H103 | 0.987510 |
| O101 | H102 | 0.968900 |
| O104 | O105 | 1.430115 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16671.20183113 | Eh |
| Nuclear Repulsion | 46053.30188610 | Eh |
| Electronic Energy | -62724.50371723 | Eh |
| One Electron Energy | -114800.25496572 | Eh |
| Two Electron Energy | 52075.75124849 | Eh |
| Potential Energy | -33273.42339257 | Eh |
| Kinetic Energy | 16602.22156143 | Eh |
| Virial Ratio | 2.00415488 | |
| Dispersion correction | -0.267182124 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.93805 | -7.00090 | -2.06285 |
| y | 0.76261 | -2.62889 | -1.86628 |
| z | 13.98813 | -11.54498 | 2.44315 |
| μ [Debye] | 9.41060 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16671.20183113 | Eh |
| Nuclear Repulsion | 46053.3018861 | Eh |
| <S^2> | 0.761 | (expected value: 0.75) |
| Dispersion correction | -0.267182124 | Eh |
Report data
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