GENERAL INFO
| Title: | Cypermethrin_beta_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457313 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720034 |
| Cl2 | C14 | 1.719589 |
| O3 | C15 | 1.425495 |
| O3 | C13 | 1.345158 |
| O4 | C13 | 1.205093 |
| O5 | C23 | 1.370894 |
| O5 | C20 | 1.362885 |
| N6 | C17 | 1.148269 |
| C7 | C8 | 1.486612 |
| C7 | C10 | 1.508711 |
| C7 | C11 | 1.509105 |
| C7 | C9 | 1.520803 |
| C8 | H29 | 1.087299 |
| C8 | C9 | 1.519283 |
| C8 | C12 | 1.478592 |
| C9 | H30 | 1.083869 |
| C9 | C13 | 1.469864 |
| C10 | H33 | 1.092430 |
| C10 | H32 | 1.091617 |
| C10 | H31 | 1.088074 |
| C11 | H36 | 1.091755 |
| C11 | H35 | 1.090611 |
| C11 | H34 | 1.090988 |
| C12 | H37 | 1.084262 |
| C12 | C14 | 1.326169 |
| C15 | C17 | 1.464354 |
| C15 | H38 | 1.094623 |
| C15 | C16 | 1.510041 |
| C16 | C19 | 1.390244 |
| C16 | C18 | 1.386071 |
| C18 | C20 | 1.389251 |
| C18 | H39 | 1.082795 |
| C19 | C21 | 1.385975 |
| C19 | H40 | 1.083162 |
| C20 | C22 | 1.387558 |
| C21 | C22 | 1.387088 |
| C21 | H41 | 1.081943 |
| C22 | H42 | 1.082771 |
| C23 | C24 | 1.386572 |
| C23 | C25 | 1.390301 |
| C24 | H43 | 1.082681 |
| C24 | C26 | 1.387914 |
| C25 | C27 | 1.387127 |
| C25 | H44 | 1.083167 |
| C26 | H45 | 1.082374 |
| C26 | C28 | 1.387600 |
| C27 | C28 | 1.388822 |
| C27 | H46 | 1.082454 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.02935861Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68339280 | Eh |
| Nuclear Repulsion | 2883.83378544 | Eh |
| Electronic Energy | -4934.51717824 | Eh |
| One Electron Energy | -8543.44761894 | Eh |
| Two Electron Energy | 3608.93044070 | Eh |
| Potential Energy | -4095.16216788 | Eh |
| Kinetic Energy | 2044.47877508 | Eh |
| Virial Ratio | 2.00303482 | |
| Dispersion correction | -0.027128263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.90214 | 1.79747 | -2.10467 |
| y | -3.00444 | 2.44692 | -0.55753 |
| z | 27.31447 | -26.54689 | 0.76757 |
| μ [Debye] | 5.86799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6833928 | Eh |
| Final Single Point Energy | -2050.71052107 | |
| CPCM Dielectric | -0.02935861 | Eh |
| Nuclear Repulsion | 2883.83378544 | Eh |
| Dispersion correction | -0.027128263 | Eh |
Report data
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