GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303647 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.648379 |
| Si1 | O46 | 1.639989 |
| Si1 | O40 | 1.608243 |
| Si1 | O73 | 1.587902 |
| Si2 | O42 | 1.637458 |
| Si2 | O39 | 1.619659 |
| Si2 | O58 | 1.619038 |
| Si2 | O49 | 1.614018 |
| Si3 | O36 | 1.632902 |
| Si3 | O54 | 1.624956 |
| Si3 | O37 | 1.619389 |
| Si3 | O35 | 1.614016 |
| Si4 | O31 | 1.650060 |
| Si4 | O43 | 1.635938 |
| Si4 | O75 | 1.617944 |
| Si4 | O41 | 1.590605 |
| Si5 | O51 | 1.630732 |
| Si5 | O72 | 1.621898 |
| Si5 | O45 | 1.619281 |
| Si5 | O29 | 1.613408 |
| Si6 | O35 | 1.632352 |
| Si6 | O34 | 1.626719 |
| Si6 | O95 | 1.616540 |
| Si6 | O71 | 1.605931 |
| Si7 | O64 | 1.635482 |
| Si7 | O32 | 1.631797 |
| Si7 | O96 | 1.621382 |
| Si7 | O44 | 1.599267 |
| Si8 | O41 | 1.651342 |
| Si8 | O33 | 1.637833 |
| Si8 | O39 | 1.636240 |
| Si8 | O67 | 1.580377 |
| Si9 | O44 | 1.634537 |
| Si9 | O69 | 1.630092 |
| Si9 | O53 | 1.627270 |
| Si9 | O48 | 1.597787 |
| Si10 | O47 | 1.657189 |
| Si10 | O43 | 1.614931 |
| Si10 | O34 | 1.614753 |
| Si10 | O50 | 1.610498 |
| Si11 | O68 | 1.650577 |
| Si11 | O38 | 1.622931 |
| Si11 | O28 | 1.620594 |
| Si11 | O51 | 1.611108 |
| Si12 | O52 | 1.642175 |
| Si12 | O29 | 1.630476 |
| Si12 | O96 | 1.625062 |
| Si12 | O27 | 1.602255 |
| Si13 | O57 | 1.640081 |
| Si13 | O63 | 1.618962 |
| Si13 | O55 | 1.617074 |
| Si13 | O68 | 1.607108 |
| Si14 | O66 | 1.628879 |
| Si14 | O74 | 1.615678 |
| Si14 | O54 | 1.613503 |
| Si14 | O61 | 1.611007 |
| Si15 | O57 | 1.636266 |
| Si15 | O30 | 1.631840 |
| Si15 | O59 | 1.612092 |
| Si15 | O60 | 1.605860 |
| Si16 | O63 | 1.647701 |
| Si16 | O72 | 1.616827 |
| Si16 | O64 | 1.609970 |
| Si16 | O70 | 1.599221 |
| Si17 | O61 | 1.640900 |
| Si17 | O75 | 1.629429 |
| Si17 | O71 | 1.623032 |
| Si17 | O94 | 1.567147 |
| Si18 | O70 | 1.638090 |
| Si18 | O58 | 1.619181 |
| Si18 | O69 | 1.613291 |
| Si18 | O62 | 1.609923 |
| Si19 | O55 | 1.632821 |
| Si19 | O78 | 1.628474 |
| Si19 | O92 | 1.615612 |
| Si19 | O89 | 1.608025 |
| Si20 | O83 | 1.633192 |
| Si20 | O59 | 1.632962 |
| Si20 | O76 | 1.615796 |
| Si20 | O81 | 1.607429 |
| Si21 | O85 | 1.645423 |
| Si21 | O86 | 1.636722 |
| Si21 | O65 | 1.606006 |
| Si21 | O84 | 1.605222 |
| Si22 | O80 | 1.652357 |
| Si22 | O88 | 1.623934 |
| Si22 | O36 | 1.610672 |
| Si22 | O87 | 1.610123 |
| Si23 | O89 | 1.638176 |
| Si23 | O82 | 1.636833 |
| Si23 | O28 | 1.625701 |
| Si23 | O77 | 1.601205 |
| Si24 | O60 | 1.641217 |
| Si24 | O92 | 1.619100 |
| Si24 | O90 | 1.617446 |
| Si24 | O85 | 1.605615 |
| Si25 | O76 | 1.633627 |
| Si25 | O93 | 1.631138 |
| Si25 | O79 | 1.627907 |
| Si25 | O56 | 1.593956 |
| Si26 | O91 | 1.641217 |
| Si26 | O88 | 1.623766 |
| Si26 | O66 | 1.612335 |
| Si26 | O93 | 1.602410 |
| O27 | H107 | 0.985515 |
| O30 | Zr100 | 2.140192 |
| O30 | Al97 | 1.775917 |
| O31 | H108 | 0.966340 |
| O32 | H109 | 0.972513 |
| O33 | H110 | 0.977610 |
| O37 | H111 | 0.986207 |
| O38 | H112 | 0.989345 |
| O40 | H113 | 0.963872 |
| O42 | H114 | 0.964574 |
| O45 | H115 | 0.982919 |
| O46 | H116 | 0.960790 |
| O47 | H117 | 0.956297 |
| O49 | H118 | 0.969014 |
| O50 | H119 | 0.977540 |
| O52 | H120 | 0.960247 |
| O53 | H121 | 0.978213 |
| O56 | Al97 | 1.698830 |
| O62 | Co99 | 1.937692 |
| O62 | Al98 | 1.781329 |
| O65 | Al97 | 1.696574 |
| O67 | Al98 | 1.735991 |
| O73 | Al98 | 1.694463 |
| O74 | Al97 | 1.720728 |
| O77 | H122 | 0.985005 |
| O78 | H123 | 0.973166 |
| O79 | H124 | 0.970260 |
| O80 | H125 | 0.959965 |
| O81 | H126 | 0.970320 |
| O82 | H127 | 0.964660 |
| O83 | H128 | 0.966015 |
| O84 | H129 | 0.967974 |
| O86 | H130 | 0.972278 |
| O87 | H131 | 0.977603 |
| O90 | H132 | 0.977242 |
| O91 | H133 | 0.966424 |
| O94 | Al98 | 1.720447 |
| O95 | H134 | 0.984126 |
| Al97 | Zr100 | 2.956056 |
| Al98 | Co99 | 2.672391 |
| Co99 | Zr100 | 2.450880 |
| Co99 | O101 | 1.762519 |
| Zr100 | O101 | 1.856476 |
| C102 | H103 | 1.108721 |
| C102 | H104 | 1.102338 |
| C102 | H105 | 1.095984 |
| C102 | H106 | 1.087620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14828.51972438 | Eh |
| Nuclear Repulsion | 43367.72571916 | Eh |
| Electronic Energy | -58196.24544355 | Eh |
| One Electron Energy | -106882.06980781 | Eh |
| Two Electron Energy | 48685.82436426 | Eh |
| Potential Energy | -29559.49742570 | Eh |
| Kinetic Energy | 14730.97770132 | Eh |
| Virial Ratio | 2.00662156 | |
| Dispersion correction | -0.275158369 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.57293 | 0.34640 | -2.22653 |
| y | 61.13525 | -65.46019 | -4.32494 |
| z | 25.48306 | -21.82848 | 3.65458 |
| μ [Debye] | 15.46501 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14828.51972438 | Eh |
| Nuclear Repulsion | 43367.72571916 | Eh |
| <S^2> | 1.183 | (expected value: 0.75) |
| Dispersion correction | -0.275158369 | Eh |
Report data
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