GENERAL INFO
| Title: | Cyfluthrin_beta_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455496 |
| 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 | 1.720862 |
| Cl2 | C15 | 1.723138 |
| F3 | C23 | 1.335721 |
| O4 | C14 | 1.344755 |
| O4 | C16 | 1.420217 |
| O5 | C14 | 1.203055 |
| O6 | C24 | 1.370942 |
| O6 | C21 | 1.359697 |
| N7 | C18 | 1.148624 |
| C8 | C11 | 1.508984 |
| C8 | C12 | 1.509207 |
| C8 | C9 | 1.502040 |
| C8 | C10 | 1.518141 |
| C9 | C13 | 1.468474 |
| C9 | C10 | 1.513932 |
| C9 | H30 | 1.084147 |
| C10 | H31 | 1.084494 |
| C10 | C14 | 1.472581 |
| C11 | H34 | 1.092028 |
| C11 | H32 | 1.091375 |
| C11 | H33 | 1.087785 |
| C12 | H36 | 1.091361 |
| C12 | H37 | 1.089298 |
| C12 | H35 | 1.091618 |
| C13 | H38 | 1.083577 |
| C13 | C15 | 1.326767 |
| C16 | C17 | 1.510370 |
| C16 | C18 | 1.465542 |
| C16 | H39 | 1.095075 |
| C17 | C20 | 1.389300 |
| C17 | C19 | 1.387593 |
| C19 | H40 | 1.083561 |
| C19 | C21 | 1.384175 |
| C20 | C22 | 1.385822 |
| C20 | H41 | 1.082401 |
| C21 | C23 | 1.388983 |
| C22 | H42 | 1.082178 |
| C22 | C23 | 1.378432 |
| C24 | C26 | 1.388403 |
| C24 | C25 | 1.388249 |
| C25 | C27 | 1.386328 |
| C25 | H43 | 1.083015 |
| C26 | H44 | 1.083042 |
| C26 | C28 | 1.388923 |
| C27 | C29 | 1.389106 |
| C27 | H45 | 1.082372 |
| C28 | H46 | 1.082518 |
| C28 | C29 | 1.386839 |
| C29 | H47 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.03339612Eh |
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 | -2149.93917826 | Eh |
| Nuclear Repulsion | 2843.99483958 | Eh |
| Electronic Energy | -4993.93401784 | Eh |
| One Electron Energy | -8601.07627430 | Eh |
| Two Electron Energy | 3607.14225646 | Eh |
| Potential Energy | -4293.40470855 | Eh |
| Kinetic Energy | 2143.46553028 | Eh |
| Virial Ratio | 2.00302018 | |
| Dispersion correction | -0.023917021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.54401 | -18.62418 | -0.08017 |
| y | -22.14690 | 21.94099 | -0.20591 |
| z | 10.92589 | -9.46902 | 1.45687 |
| μ [Debye] | 3.74542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93917826 | Eh |
| Final Single Point Energy | -2149.96309528 | |
| CPCM Dielectric | -0.03339612 | Eh |
| Nuclear Repulsion | 2843.99483958 | Eh |
| Dispersion correction | -0.023917021 | Eh |
Report data
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