GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303666 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO72Si26Zn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636182 |
| Si1 | O46 | 1.634659 |
| Si1 | O40 | 1.603133 |
| Si1 | O73 | 1.602648 |
| Si2 | O42 | 1.633064 |
| Si2 | O39 | 1.624308 |
| Si2 | O58 | 1.623508 |
| Si2 | O49 | 1.606717 |
| Si3 | O36 | 1.624711 |
| Si3 | O54 | 1.622748 |
| Si3 | O35 | 1.622668 |
| Si3 | O37 | 1.612704 |
| Si4 | O31 | 1.638007 |
| Si4 | O43 | 1.627015 |
| Si4 | O75 | 1.620528 |
| Si4 | O41 | 1.592870 |
| Si5 | O72 | 1.628828 |
| Si5 | O45 | 1.619079 |
| Si5 | O51 | 1.618539 |
| Si5 | O29 | 1.618448 |
| Si6 | O34 | 1.626204 |
| Si6 | O71 | 1.625515 |
| Si6 | O35 | 1.619631 |
| Si6 | O95 | 1.613319 |
| Si7 | O32 | 1.630025 |
| Si7 | O64 | 1.626532 |
| Si7 | O44 | 1.614572 |
| Si7 | O96 | 1.613917 |
| Si8 | O41 | 1.637265 |
| Si8 | O33 | 1.628744 |
| Si8 | O39 | 1.626061 |
| Si8 | O67 | 1.593755 |
| Si9 | O69 | 1.642320 |
| Si9 | O53 | 1.621530 |
| Si9 | O44 | 1.616723 |
| Si9 | O48 | 1.605791 |
| Si10 | O47 | 1.651474 |
| Si10 | O43 | 1.621853 |
| Si10 | O34 | 1.614820 |
| Si10 | O50 | 1.606526 |
| Si11 | O68 | 1.624216 |
| Si11 | O51 | 1.622708 |
| Si11 | O38 | 1.618472 |
| Si11 | O28 | 1.616967 |
| Si12 | O52 | 1.638432 |
| Si12 | O96 | 1.632371 |
| Si12 | O29 | 1.623794 |
| Si12 | O27 | 1.601511 |
| Si13 | O63 | 1.621042 |
| Si13 | O57 | 1.617591 |
| Si13 | O55 | 1.613858 |
| Si13 | O68 | 1.611975 |
| Si14 | O61 | 1.619601 |
| Si14 | O66 | 1.614803 |
| Si14 | O54 | 1.611215 |
| Si14 | O74 | 1.610652 |
| Si15 | O30 | 1.647128 |
| Si15 | O59 | 1.616945 |
| Si15 | O57 | 1.610881 |
| Si15 | O60 | 1.607371 |
| Si16 | O70 | 1.625303 |
| Si16 | O64 | 1.614967 |
| Si16 | O63 | 1.613055 |
| Si16 | O72 | 1.609683 |
| Si17 | O75 | 1.615334 |
| Si17 | O94 | 1.614261 |
| Si17 | O61 | 1.610914 |
| Si17 | O71 | 1.609868 |
| Si18 | O62 | 1.656772 |
| Si18 | O58 | 1.612446 |
| Si18 | O70 | 1.605924 |
| Si18 | O69 | 1.603573 |
| Si19 | O78 | 1.630612 |
| Si19 | O55 | 1.628249 |
| Si19 | O89 | 1.616739 |
| Si19 | O92 | 1.611102 |
| Si20 | O83 | 1.634008 |
| Si20 | O76 | 1.626527 |
| Si20 | O59 | 1.620565 |
| Si20 | O81 | 1.608437 |
| Si21 | O85 | 1.636534 |
| Si21 | O86 | 1.635439 |
| Si21 | O84 | 1.604183 |
| Si21 | O65 | 1.600629 |
| Si22 | O80 | 1.652728 |
| Si22 | O88 | 1.619717 |
| Si22 | O36 | 1.615657 |
| Si22 | O87 | 1.606116 |
| Si23 | O82 | 1.639740 |
| Si23 | O89 | 1.629676 |
| Si23 | O28 | 1.624925 |
| Si23 | O77 | 1.601635 |
| Si24 | O60 | 1.638741 |
| Si24 | O90 | 1.622999 |
| Si24 | O92 | 1.621548 |
| Si24 | O85 | 1.604688 |
| Si25 | O93 | 1.642268 |
| Si25 | O79 | 1.630260 |
| Si25 | O76 | 1.625082 |
| Si25 | O56 | 1.591508 |
| Si26 | O91 | 1.638916 |
| Si26 | O88 | 1.628962 |
| Si26 | O66 | 1.623346 |
| Si26 | O93 | 1.589337 |
| O27 | H103 | 0.979833 |
| O30 | Zn100 | 1.902456 |
| O30 | Al97 | 1.798030 |
| O31 | H104 | 0.963226 |
| O32 | H105 | 0.973592 |
| O33 | H106 | 0.969241 |
| O37 | H107 | 0.983364 |
| O38 | H108 | 0.978079 |
| O40 | H109 | 0.962565 |
| O42 | H110 | 0.962515 |
| O45 | H111 | 0.978763 |
| O46 | H112 | 0.960613 |
| O47 | H113 | 0.958030 |
| O49 | H114 | 0.968739 |
| O50 | H115 | 0.974735 |
| O52 | H116 | 0.960717 |
| O53 | H117 | 0.975947 |
| O56 | Al97 | 1.695825 |
| O62 | Co99 | 1.922604 |
| O62 | Al98 | 1.791551 |
| O65 | Al97 | 1.671646 |
| O67 | Al98 | 1.695404 |
| O73 | Al98 | 1.673173 |
| O74 | Zn100 | 2.073542 |
| O74 | Al97 | 1.769608 |
| O77 | H118 | 0.979927 |
| O78 | H119 | 0.973273 |
| O79 | H120 | 0.969896 |
| O80 | H121 | 0.957527 |
| O81 | H122 | 0.969505 |
| O82 | H123 | 0.960132 |
| O83 | H124 | 0.963012 |
| O84 | H125 | 0.961561 |
| O86 | H126 | 0.959276 |
| O87 | H127 | 0.974286 |
| O90 | H128 | 0.976289 |
| O91 | H129 | 0.962777 |
| O94 | Al98 | 1.746854 |
| O95 | H130 | 0.983309 |
| Al97 | Zn100 | 2.654311 |
| Co99 | Zn100 | 2.526128 |
| Co99 | O102 | 1.608654 |
| Co99 | O101 | 1.600640 |
| Zn100 | O102 | 1.880467 |
| Zn100 | O101 | 1.846666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16594.93261379 | Eh |
| Nuclear Repulsion | 45033.74586516 | Eh |
| Electronic Energy | -61628.67847895 | Eh |
| One Electron Energy | -112655.76637443 | Eh |
| Two Electron Energy | 51027.08789548 | Eh |
| Potential Energy | -33121.58799178 | Eh |
| Kinetic Energy | 16526.65537799 | Eh |
| Virial Ratio | 2.00413134 | |
| Dispersion correction | -0.259732686 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.78666 | -1.56089 | -2.34755 |
| y | 0.71008 | -2.13530 | -1.42522 |
| z | 9.39095 | -7.67193 | 1.71902 |
| μ [Debye] | 8.23528 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16594.93261379 | Eh |
| Nuclear Repulsion | 45033.74586516 | Eh |
| <S^2> | 3.764 | (expected value: 3.75) |
| Dispersion correction | -0.259732686 | Eh |
Report data
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