GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303646 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zr |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.647857 |
| Si1 | O46 | 1.638424 |
| Si1 | O40 | 1.608329 |
| Si1 | O73 | 1.588587 |
| Si2 | O42 | 1.639325 |
| Si2 | O58 | 1.625237 |
| Si2 | O39 | 1.619297 |
| Si2 | O49 | 1.612819 |
| Si3 | O36 | 1.634674 |
| Si3 | O37 | 1.620650 |
| Si3 | O35 | 1.618181 |
| Si3 | O54 | 1.613821 |
| Si4 | O31 | 1.649964 |
| Si4 | O43 | 1.634873 |
| Si4 | O75 | 1.610394 |
| Si4 | O41 | 1.596257 |
| Si5 | O51 | 1.631628 |
| Si5 | O72 | 1.623474 |
| Si5 | O45 | 1.618082 |
| Si5 | O29 | 1.611739 |
| Si6 | O34 | 1.630197 |
| Si6 | O35 | 1.626677 |
| Si6 | O95 | 1.617734 |
| Si6 | O71 | 1.605424 |
| Si7 | O64 | 1.638832 |
| Si7 | O32 | 1.630654 |
| Si7 | O96 | 1.621892 |
| Si7 | O44 | 1.601195 |
| Si8 | O41 | 1.644298 |
| Si8 | O39 | 1.638505 |
| Si8 | O33 | 1.636052 |
| Si8 | O67 | 1.585670 |
| Si9 | O44 | 1.634251 |
| Si9 | O69 | 1.632201 |
| Si9 | O53 | 1.627897 |
| Si9 | O48 | 1.598558 |
| Si10 | O47 | 1.656620 |
| Si10 | O43 | 1.616964 |
| Si10 | O34 | 1.611787 |
| Si10 | O50 | 1.610959 |
| Si11 | O68 | 1.637465 |
| Si11 | O28 | 1.619565 |
| Si11 | O38 | 1.619033 |
| Si11 | O51 | 1.609733 |
| Si12 | O52 | 1.642222 |
| Si12 | O29 | 1.630111 |
| Si12 | O96 | 1.625131 |
| Si12 | O27 | 1.601655 |
| Si13 | O55 | 1.633445 |
| Si13 | O57 | 1.624959 |
| Si13 | O63 | 1.623380 |
| Si13 | O68 | 1.596903 |
| Si14 | O66 | 1.629630 |
| Si14 | O54 | 1.621438 |
| Si14 | O61 | 1.604965 |
| Si14 | O74 | 1.594096 |
| Si15 | O57 | 1.635737 |
| Si15 | O30 | 1.619839 |
| Si15 | O60 | 1.617909 |
| Si15 | O59 | 1.597107 |
| Si16 | O63 | 1.650364 |
| Si16 | O72 | 1.616299 |
| Si16 | O64 | 1.610313 |
| Si16 | O70 | 1.604986 |
| Si17 | O75 | 1.629616 |
| Si17 | O71 | 1.623197 |
| Si17 | O61 | 1.617939 |
| Si17 | O94 | 1.575465 |
| Si18 | O70 | 1.642933 |
| Si18 | O62 | 1.621833 |
| Si18 | O58 | 1.617101 |
| Si18 | O69 | 1.611274 |
| Si19 | O55 | 1.651202 |
| Si19 | O78 | 1.632527 |
| Si19 | O92 | 1.624947 |
| Si19 | O89 | 1.608039 |
| Si20 | O59 | 1.629912 |
| Si20 | O83 | 1.629693 |
| Si20 | O76 | 1.609430 |
| Si20 | O81 | 1.606483 |
| Si21 | O85 | 1.659079 |
| Si21 | O86 | 1.637789 |
| Si21 | O84 | 1.608707 |
| Si21 | O65 | 1.605384 |
| Si22 | O80 | 1.654599 |
| Si22 | O88 | 1.622740 |
| Si22 | O87 | 1.612212 |
| Si22 | O36 | 1.610098 |
| Si23 | O89 | 1.641041 |
| Si23 | O82 | 1.633904 |
| Si23 | O28 | 1.624120 |
| Si23 | O77 | 1.602868 |
| Si24 | O92 | 1.636171 |
| Si24 | O60 | 1.632935 |
| Si24 | O90 | 1.629015 |
| Si24 | O85 | 1.607279 |
| Si25 | O76 | 1.643469 |
| Si25 | O93 | 1.636299 |
| Si25 | O79 | 1.632777 |
| Si25 | O56 | 1.594637 |
| Si26 | O91 | 1.648218 |
| Si26 | O88 | 1.630226 |
| Si26 | O93 | 1.607995 |
| Si26 | O66 | 1.606031 |
| O27 | H107 | 0.985162 |
| O30 | Zr100 | 2.001584 |
| O30 | Al97 | 1.861382 |
| O31 | H108 | 0.968254 |
| O32 | H109 | 0.972472 |
| O33 | H110 | 0.976430 |
| O37 | H111 | 0.982675 |
| O38 | H112 | 0.985564 |
| O40 | H113 | 0.964176 |
| O42 | H114 | 0.969077 |
| O45 | H115 | 0.980854 |
| O46 | H116 | 0.961412 |
| O47 | H117 | 0.956094 |
| O49 | H118 | 0.971313 |
| O50 | H119 | 0.974813 |
| O52 | H120 | 0.961371 |
| O53 | H121 | 0.983128 |
| O56 | Al97 | 1.735074 |
| O62 | Co99 | 1.982915 |
| O62 | Al98 | 1.783260 |
| O65 | Al97 | 1.719450 |
| O67 | Al98 | 1.730058 |
| O73 | Al98 | 1.694814 |
| O74 | Al97 | 1.707808 |
| O77 | H122 | 0.990394 |
| O78 | H123 | 0.984740 |
| O79 | H124 | 0.977599 |
| O80 | H125 | 0.958864 |
| O81 | H126 | 0.966603 |
| O82 | H127 | 0.959530 |
| O83 | H128 | 0.955976 |
| O84 | H129 | 0.971406 |
| O86 | H130 | 0.975689 |
| O87 | H131 | 0.977676 |
| O90 | H132 | 0.993404 |
| O91 | H133 | 0.974627 |
| O94 | Al98 | 1.708744 |
| O95 | H134 | 0.980565 |
| Al97 | Zr100 | 2.842465 |
| Co99 | Zr100 | 2.578527 |
| Co99 | O101 | 1.739555 |
| Zr100 | O101 | 1.864512 |
| C102 | H103 | 1.106431 |
| C102 | H104 | 1.100120 |
| C102 | H105 | 1.092352 |
| C102 | H106 | 1.086104 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14828.43587450 | Eh |
| Nuclear Repulsion | 43386.67348732 | Eh |
| Electronic Energy | -58215.10936182 | Eh |
| One Electron Energy | -106920.15295800 | Eh |
| Two Electron Energy | 48705.04359617 | Eh |
| Potential Energy | -29559.44673365 | Eh |
| Kinetic Energy | 14731.01085914 | Eh |
| Virial Ratio | 2.00661360 | |
| Dispersion correction | -0.274389980 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.57777 | -17.63771 | -3.05995 |
| y | 89.72407 | -94.55733 | -4.83326 |
| z | -11.21072 | 16.08529 | 4.87457 |
| μ [Debye] | 19.10327 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14828.4358745 | Eh |
| Nuclear Repulsion | 43386.67348732 | Eh |
| <S^2> | 3.778 | (expected value: 3.75) |
| Dispersion correction | -0.274389980 | Eh |
Report data
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