GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa0_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303682 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636515 |
| Si1 | O46 | 1.634122 |
| Si1 | O40 | 1.607998 |
| Si1 | O73 | 1.599687 |
| Si2 | O42 | 1.633976 |
| Si2 | O39 | 1.623817 |
| Si2 | O58 | 1.621581 |
| Si2 | O49 | 1.608764 |
| Si3 | O36 | 1.624806 |
| Si3 | O54 | 1.623273 |
| Si3 | O35 | 1.621360 |
| Si3 | O37 | 1.615400 |
| Si4 | O31 | 1.639641 |
| Si4 | O43 | 1.629331 |
| Si4 | O75 | 1.621558 |
| Si4 | O41 | 1.591341 |
| Si5 | O72 | 1.628281 |
| Si5 | O51 | 1.619708 |
| Si5 | O45 | 1.619071 |
| Si5 | O29 | 1.617977 |
| Si6 | O34 | 1.625567 |
| Si6 | O71 | 1.623110 |
| Si6 | O35 | 1.622123 |
| Si6 | O95 | 1.615566 |
| Si7 | O32 | 1.630496 |
| Si7 | O64 | 1.629723 |
| Si7 | O96 | 1.615329 |
| Si7 | O44 | 1.611043 |
| Si8 | O41 | 1.640313 |
| Si8 | O33 | 1.631323 |
| Si8 | O39 | 1.626247 |
| Si8 | O67 | 1.592263 |
| Si9 | O69 | 1.638006 |
| Si9 | O53 | 1.622074 |
| Si9 | O44 | 1.621105 |
| Si9 | O48 | 1.604577 |
| Si10 | O47 | 1.653025 |
| Si10 | O43 | 1.619595 |
| Si10 | O34 | 1.615585 |
| Si10 | O50 | 1.607344 |
| Si11 | O68 | 1.627352 |
| Si11 | O51 | 1.621288 |
| Si11 | O38 | 1.619297 |
| Si11 | O28 | 1.617823 |
| Si12 | O52 | 1.639259 |
| Si12 | O96 | 1.631049 |
| Si12 | O29 | 1.624771 |
| Si12 | O27 | 1.601857 |
| Si13 | O63 | 1.625801 |
| Si13 | O57 | 1.618920 |
| Si13 | O55 | 1.613566 |
| Si13 | O68 | 1.611837 |
| Si14 | O61 | 1.623757 |
| Si14 | O66 | 1.614917 |
| Si14 | O54 | 1.613789 |
| Si14 | O74 | 1.608531 |
| Si15 | O30 | 1.637395 |
| Si15 | O57 | 1.618684 |
| Si15 | O59 | 1.618337 |
| Si15 | O60 | 1.607852 |
| Si16 | O63 | 1.624098 |
| Si16 | O70 | 1.618999 |
| Si16 | O64 | 1.614482 |
| Si16 | O72 | 1.610454 |
| Si17 | O61 | 1.623043 |
| Si17 | O75 | 1.615767 |
| Si17 | O71 | 1.615489 |
| Si17 | O94 | 1.604810 |
| Si18 | O62 | 1.635568 |
| Si18 | O70 | 1.616915 |
| Si18 | O58 | 1.614377 |
| Si18 | O69 | 1.606804 |
| Si19 | O78 | 1.630812 |
| Si19 | O55 | 1.630376 |
| Si19 | O89 | 1.616215 |
| Si19 | O92 | 1.610484 |
| Si20 | O83 | 1.634467 |
| Si20 | O76 | 1.625316 |
| Si20 | O59 | 1.620554 |
| Si20 | O81 | 1.609293 |
| Si21 | O85 | 1.635446 |
| Si21 | O86 | 1.634032 |
| Si21 | O84 | 1.608260 |
| Si21 | O65 | 1.599708 |
| Si22 | O80 | 1.653066 |
| Si22 | O88 | 1.619149 |
| Si22 | O36 | 1.615327 |
| Si22 | O87 | 1.606842 |
| Si23 | O82 | 1.639945 |
| Si23 | O89 | 1.630184 |
| Si23 | O28 | 1.625219 |
| Si23 | O77 | 1.602090 |
| Si24 | O60 | 1.635746 |
| Si24 | O90 | 1.622648 |
| Si24 | O92 | 1.622472 |
| Si24 | O85 | 1.605553 |
| Si25 | O93 | 1.641782 |
| Si25 | O79 | 1.631126 |
| Si25 | O76 | 1.625490 |
| Si25 | O56 | 1.591295 |
| Si26 | O91 | 1.639162 |
| Si26 | O88 | 1.629036 |
| Si26 | O66 | 1.622729 |
| Si26 | O93 | 1.589696 |
| O27 | H108 | 0.981146 |
| O30 | Zn100 | 1.933587 |
| O30 | Al97 | 1.786002 |
| O31 | H109 | 0.963403 |
| O32 | H110 | 0.972298 |
| O33 | H111 | 0.970872 |
| O37 | H112 | 0.984637 |
| O38 | H113 | 0.979296 |
| O40 | H114 | 0.963654 |
| O42 | H115 | 0.962137 |
| O45 | H116 | 0.978903 |
| O46 | H117 | 0.959652 |
| O47 | H118 | 0.958054 |
| O49 | H119 | 0.969940 |
| O50 | H120 | 0.975600 |
| O52 | H121 | 0.960645 |
| O53 | H122 | 0.975411 |
| O56 | Al97 | 1.698778 |
| O62 | Co99 | 1.961069 |
| O62 | Al98 | 1.781306 |
| O65 | Al97 | 1.677316 |
| O67 | Al98 | 1.700434 |
| O73 | Al98 | 1.681047 |
| O74 | Zn100 | 2.095951 |
| O74 | Al97 | 1.764975 |
| O77 | H123 | 0.981560 |
| O78 | H124 | 0.972786 |
| O79 | H125 | 0.970009 |
| O80 | H126 | 0.958260 |
| O81 | H127 | 0.970187 |
| O82 | H128 | 0.960970 |
| O83 | H129 | 0.963034 |
| O84 | H130 | 0.962383 |
| O86 | H131 | 0.959654 |
| O87 | H132 | 0.974441 |
| O90 | H133 | 0.976362 |
| O91 | H134 | 0.963075 |
| O94 | Al98 | 1.754968 |
| O95 | H135 | 0.984679 |
| Al97 | Zn100 | 2.667353 |
| Al98 | Co99 | 2.654746 |
| Co99 | Zn100 | 2.678309 |
| Co99 | O102 | 2.129946 |
| Co99 | O101 | 1.955050 |
| Zn100 | O101 | 1.871620 |
| Zn100 | O102 | 1.809911 |
| O101 | C103 | 1.425913 |
| O102 | H105 | 0.963442 |
| C103 | H104 | 1.095397 |
| C103 | H106 | 1.093656 |
| C103 | H107 | 1.093463 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16635.44667901 | Eh |
| Nuclear Repulsion | 45929.90926369 | Eh |
| Electronic Energy | -62565.35594270 | Eh |
| One Electron Energy | -114502.78954612 | Eh |
| Two Electron Energy | 51937.43360342 | Eh |
| Potential Energy | -33201.52478003 | Eh |
| Kinetic Energy | 16566.07810102 | Eh |
| Virial Ratio | 2.00418739 | |
| Dispersion correction | -0.269917325 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.93482 | 2.03003 | -2.90479 |
| y | -3.24615 | 1.56252 | -1.68364 |
| z | 4.75310 | -2.98520 | 1.76790 |
| μ [Debye] | 9.64474 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16635.44667901 | Eh |
| Nuclear Repulsion | 45929.90926369 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Dispersion correction | -0.269917325 | Eh |
Report data
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