GENERAL INFO
| Title: | Cyfluthrin_beta_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455495 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721302 |
| Cl2 | C15 | 1.723007 |
| F3 | C23 | 1.334504 |
| O4 | C14 | 1.343826 |
| O4 | C16 | 1.424999 |
| O5 | C14 | 1.203767 |
| O6 | C21 | 1.360702 |
| O6 | C24 | 1.370552 |
| N7 | C18 | 1.147925 |
| C8 | C9 | 1.499993 |
| C8 | C11 | 1.509019 |
| C8 | C12 | 1.509818 |
| C8 | C10 | 1.517707 |
| C9 | C13 | 1.467776 |
| C9 | H30 | 1.084022 |
| C9 | C10 | 1.518426 |
| C10 | C14 | 1.472643 |
| C10 | H31 | 1.084098 |
| C11 | H32 | 1.091179 |
| C11 | H33 | 1.087269 |
| C11 | H34 | 1.091655 |
| C12 | H37 | 1.089239 |
| C12 | H36 | 1.091249 |
| C12 | H35 | 1.091561 |
| C13 | C15 | 1.327027 |
| C13 | H38 | 1.083443 |
| C16 | C18 | 1.463982 |
| C16 | H39 | 1.094279 |
| C16 | C17 | 1.507074 |
| C17 | C19 | 1.392014 |
| C17 | C20 | 1.386224 |
| C19 | C21 | 1.380471 |
| C19 | H40 | 1.084358 |
| C20 | C22 | 1.387902 |
| C20 | H41 | 1.082126 |
| C21 | C23 | 1.391091 |
| C22 | H42 | 1.082153 |
| C22 | C23 | 1.376727 |
| C24 | C26 | 1.389349 |
| C24 | C25 | 1.388238 |
| C25 | H43 | 1.082816 |
| C25 | C27 | 1.389456 |
| C26 | C28 | 1.385662 |
| C26 | H44 | 1.083181 |
| C27 | C29 | 1.386449 |
| C27 | H45 | 1.082621 |
| C28 | C29 | 1.389706 |
| C28 | H46 | 1.082507 |
| C29 | H47 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.03150903Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93990509 | Eh |
| Nuclear Repulsion | 2840.33972419 | Eh |
| Electronic Energy | -4990.27962928 | Eh |
| One Electron Energy | -8593.82995118 | Eh |
| Two Electron Energy | 3603.55032190 | Eh |
| Potential Energy | -4293.40813732 | Eh |
| Kinetic Energy | 2143.46823223 | Eh |
| Virial Ratio | 2.00301925 | |
| Dispersion correction | -0.023335865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.60789 | -5.89022 | -0.28233 |
| y | -29.04984 | 28.80224 | -0.24760 |
| z | -13.15615 | 11.89662 | -1.25954 |
| μ [Debye] | 3.34075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93990509 | Eh |
| Final Single Point Energy | -2149.96324096 | |
| CPCM Dielectric | -0.03150903 | Eh |
| Nuclear Repulsion | 2840.33972419 | Eh |
| Dispersion correction | -0.023335865 | Eh |
Report data
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