GENERAL INFO
| Title: | Cypermethrin_theta_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457684 |
| 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 | 1.718920 |
| Cl2 | C14 | 1.719978 |
| O3 | C15 | 1.411196 |
| O3 | C13 | 1.349972 |
| O4 | C13 | 1.202271 |
| O5 | C20 | 1.363196 |
| O5 | C23 | 1.370525 |
| N6 | C17 | 1.148331 |
| C7 | C8 | 1.488780 |
| C7 | C10 | 1.507526 |
| C7 | C11 | 1.508873 |
| C7 | C9 | 1.525109 |
| C8 | H29 | 1.087632 |
| C8 | C12 | 1.479707 |
| C8 | C9 | 1.511365 |
| C9 | C13 | 1.469157 |
| C9 | H30 | 1.083846 |
| C10 | H31 | 1.091795 |
| C10 | H32 | 1.087763 |
| C10 | H33 | 1.091275 |
| C11 | H34 | 1.091676 |
| C11 | H35 | 1.091740 |
| C11 | H36 | 1.090611 |
| C12 | H37 | 1.084199 |
| C12 | C14 | 1.325131 |
| C15 | C16 | 1.516996 |
| C15 | H38 | 1.095538 |
| C15 | C17 | 1.466567 |
| C16 | C19 | 1.390311 |
| C16 | C18 | 1.386735 |
| C18 | C20 | 1.390905 |
| C18 | H39 | 1.081863 |
| C19 | C21 | 1.385345 |
| C19 | H40 | 1.083169 |
| C20 | C22 | 1.386484 |
| C21 | C22 | 1.386067 |
| C21 | H41 | 1.081950 |
| C22 | H42 | 1.082590 |
| C23 | C24 | 1.389645 |
| C23 | C25 | 1.386771 |
| C24 | H43 | 1.083117 |
| C24 | C26 | 1.387137 |
| C25 | H44 | 1.082882 |
| C25 | C27 | 1.388478 |
| C26 | H45 | 1.082412 |
| C26 | C28 | 1.389149 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.387785 |
| C28 | H47 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.02931685Eh |
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 | -2050.68303212 | Eh |
| Nuclear Repulsion | 2821.62401594 | Eh |
| Electronic Energy | -4872.30704806 | Eh |
| One Electron Energy | -8418.29217669 | Eh |
| Two Electron Energy | 3545.98512863 | Eh |
| Potential Energy | -4095.15321910 | Eh |
| Kinetic Energy | 2044.47018698 | Eh |
| Virial Ratio | 2.00303885 | |
| Dispersion correction | -0.026570027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.09698 | -3.32189 | 1.77509 |
| y | 29.14827 | -27.85106 | 1.29721 |
| z | 26.31449 | -24.34718 | 1.96732 |
| μ [Debye] | 7.49897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68303212 | Eh |
| Final Single Point Energy | -2050.70960215 | |
| CPCM Dielectric | -0.02931685 | Eh |
| Nuclear Repulsion | 2821.62401594 | Eh |
| Dispersion correction | -0.026570027 | Eh |
Report data
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