GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ma2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303672 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO71Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640272 |
| Si1 | O46 | 1.635818 |
| Si1 | O40 | 1.612409 |
| Si1 | O73 | 1.600102 |
| Si2 | O42 | 1.635658 |
| Si2 | O39 | 1.624895 |
| Si2 | O58 | 1.616400 |
| Si2 | O49 | 1.611010 |
| Si3 | O36 | 1.622776 |
| Si3 | O35 | 1.621362 |
| Si3 | O54 | 1.612749 |
| Si3 | O37 | 1.611859 |
| Si4 | O31 | 1.639152 |
| Si4 | O43 | 1.628076 |
| Si4 | O75 | 1.620892 |
| Si4 | O41 | 1.591742 |
| Si5 | O72 | 1.628971 |
| Si5 | O51 | 1.616949 |
| Si5 | O29 | 1.615659 |
| Si5 | O45 | 1.615307 |
| Si6 | O34 | 1.628953 |
| Si6 | O71 | 1.628915 |
| Si6 | O35 | 1.621704 |
| Si6 | O95 | 1.617729 |
| Si7 | O32 | 1.637659 |
| Si7 | O64 | 1.629289 |
| Si7 | O96 | 1.610158 |
| Si7 | O44 | 1.605007 |
| Si8 | O41 | 1.642630 |
| Si8 | O33 | 1.630334 |
| Si8 | O39 | 1.623891 |
| Si8 | O67 | 1.592603 |
| Si9 | O44 | 1.630490 |
| Si9 | O69 | 1.627006 |
| Si9 | O53 | 1.622329 |
| Si9 | O48 | 1.605559 |
| Si10 | O47 | 1.654399 |
| Si10 | O43 | 1.619842 |
| Si10 | O34 | 1.615207 |
| Si10 | O50 | 1.608530 |
| Si11 | O68 | 1.627748 |
| Si11 | O51 | 1.623913 |
| Si11 | O38 | 1.618842 |
| Si11 | O28 | 1.616692 |
| Si12 | O52 | 1.637550 |
| Si12 | O96 | 1.633488 |
| Si12 | O29 | 1.621637 |
| Si12 | O27 | 1.599129 |
| Si13 | O63 | 1.640662 |
| Si13 | O55 | 1.617992 |
| Si13 | O68 | 1.610982 |
| Si13 | O57 | 1.607487 |
| Si14 | O61 | 1.627312 |
| Si14 | O66 | 1.610848 |
| Si14 | O54 | 1.609058 |
| Si14 | O74 | 1.594542 |
| Si15 | O57 | 1.634699 |
| Si15 | O59 | 1.625445 |
| Si15 | O30 | 1.621209 |
| Si15 | O60 | 1.615287 |
| Si16 | O63 | 1.637634 |
| Si16 | O64 | 1.619898 |
| Si16 | O70 | 1.607996 |
| Si16 | O72 | 1.600665 |
| Si17 | O94 | 1.627718 |
| Si17 | O71 | 1.620711 |
| Si17 | O75 | 1.615610 |
| Si17 | O61 | 1.613545 |
| Si18 | O70 | 1.628741 |
| Si18 | O58 | 1.618357 |
| Si18 | O69 | 1.615492 |
| Si18 | O62 | 1.609148 |
| Si19 | O78 | 1.635309 |
| Si19 | O55 | 1.632030 |
| Si19 | O89 | 1.616320 |
| Si19 | O92 | 1.605470 |
| Si20 | O83 | 1.638775 |
| Si20 | O76 | 1.628298 |
| Si20 | O59 | 1.618830 |
| Si20 | O81 | 1.612186 |
| Si21 | O85 | 1.640253 |
| Si21 | O86 | 1.635486 |
| Si21 | O84 | 1.610008 |
| Si21 | O65 | 1.596304 |
| Si22 | O80 | 1.651759 |
| Si22 | O88 | 1.618168 |
| Si22 | O36 | 1.613413 |
| Si22 | O87 | 1.605616 |
| Si23 | O82 | 1.640770 |
| Si23 | O89 | 1.629757 |
| Si23 | O28 | 1.625474 |
| Si23 | O77 | 1.601426 |
| Si24 | O92 | 1.631117 |
| Si24 | O60 | 1.627555 |
| Si24 | O90 | 1.625188 |
| Si24 | O85 | 1.605150 |
| Si25 | O93 | 1.644950 |
| Si25 | O79 | 1.631481 |
| Si25 | O76 | 1.626771 |
| Si25 | O56 | 1.588323 |
| Si26 | O91 | 1.640585 |
| Si26 | O88 | 1.629993 |
| Si26 | O66 | 1.617334 |
| Si26 | O93 | 1.586724 |
| O27 | H107 | 0.975767 |
| O30 | Al97 | 1.773348 |
| O31 | H108 | 0.963271 |
| O32 | H109 | 0.971072 |
| O33 | H110 | 0.970537 |
| O37 | H111 | 0.977750 |
| O38 | H112 | 0.980567 |
| O40 | H113 | 0.966978 |
| O42 | H114 | 0.962064 |
| O45 | H115 | 0.974565 |
| O46 | H116 | 0.964203 |
| O47 | H117 | 0.960001 |
| O49 | H118 | 0.971344 |
| O50 | H119 | 0.977638 |
| O52 | H120 | 0.959299 |
| O53 | H121 | 0.974454 |
| O56 | Al97 | 1.707192 |
| O62 | Al98 | 1.747499 |
| O65 | Al97 | 1.691822 |
| O67 | Al98 | 1.700352 |
| O73 | Al98 | 1.697672 |
| O74 | Zn100 | 2.219363 |
| O74 | Al97 | 1.749314 |
| O77 | H122 | 0.981391 |
| O78 | H123 | 0.973608 |
| O79 | H124 | 0.967854 |
| O80 | H125 | 0.954041 |
| O81 | H126 | 0.973185 |
| O82 | H127 | 0.960875 |
| O83 | H128 | 0.968062 |
| O84 | H129 | 0.964358 |
| O86 | H130 | 0.960369 |
| O87 | H131 | 0.968049 |
| O90 | H132 | 0.979470 |
| O91 | H133 | 0.963102 |
| O94 | Co99 | 2.014936 |
| O94 | Al98 | 1.799931 |
| O95 | H134 | 0.987533 |
| Al98 | Co99 | 2.650985 |
| Co99 | Zn100 | 2.277660 |
| Co99 | O101 | 1.805919 |
| O101 | C102 | 1.438856 |
| O101 | H104 | 0.985187 |
| C102 | H103 | 1.092743 |
| C102 | H105 | 1.090352 |
| C102 | H106 | 1.089751 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16560.25281834 | Eh |
| Nuclear Repulsion | 45042.75741579 | Eh |
| Electronic Energy | -61603.01023414 | Eh |
| One Electron Energy | -112628.87729199 | Eh |
| Two Electron Energy | 51025.86705785 | Eh |
| Potential Energy | -33051.78968415 | Eh |
| Kinetic Energy | 16491.53686581 | Eh |
| Virial Ratio | 2.00416674 | |
| Dispersion correction | -0.267225186 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.45606 | 1.21899 | -4.23708 |
| y | -0.59237 | -0.74400 | -1.33636 |
| z | 15.63535 | -12.88698 | 2.74837 |
| μ [Debye] | 13.27886 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16560.25281834 | Eh |
| Nuclear Repulsion | 45042.75741579 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Dispersion correction | -0.267225186 | Eh |
Report data
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