GENERAL INFO
| Title: | Cyfluthrin_beta_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455556 |
| 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 | 1.721060 |
| Cl2 | C15 | 1.722933 |
| F3 | C23 | 1.334880 |
| O4 | C14 | 1.344434 |
| O4 | C16 | 1.426139 |
| O5 | C14 | 1.203677 |
| O6 | C21 | 1.358709 |
| O6 | C24 | 1.371830 |
| N7 | C18 | 1.148054 |
| C8 | C12 | 1.509869 |
| C8 | C9 | 1.500554 |
| C8 | C10 | 1.518343 |
| C8 | C11 | 1.509315 |
| C9 | H30 | 1.084181 |
| C9 | C10 | 1.518070 |
| C9 | C13 | 1.468057 |
| C10 | C14 | 1.471504 |
| C10 | H31 | 1.083976 |
| C11 | H33 | 1.086913 |
| C11 | H34 | 1.091752 |
| C11 | H32 | 1.091512 |
| C12 | H37 | 1.088985 |
| C12 | H35 | 1.091461 |
| C12 | H36 | 1.091209 |
| C13 | H38 | 1.083469 |
| C13 | C15 | 1.326559 |
| C16 | C17 | 1.506592 |
| C16 | H39 | 1.093880 |
| C16 | C18 | 1.462315 |
| C17 | C20 | 1.390523 |
| C17 | C19 | 1.387824 |
| C19 | H40 | 1.083346 |
| C19 | C21 | 1.386592 |
| C20 | H41 | 1.083019 |
| C20 | C22 | 1.384223 |
| C21 | C23 | 1.387378 |
| C22 | H42 | 1.082185 |
| C22 | C23 | 1.379725 |
| C24 | C25 | 1.387254 |
| C24 | C26 | 1.388890 |
| C25 | H43 | 1.082932 |
| C25 | C27 | 1.386969 |
| C26 | H44 | 1.082953 |
| C26 | C28 | 1.387682 |
| C27 | H45 | 1.082382 |
| C27 | C29 | 1.388421 |
| C28 | C29 | 1.387973 |
| C28 | H46 | 1.082709 |
| C29 | H47 | 1.081893 |
Solvation input
| CPCM Dielectric | -0.03207331Eh |
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 | -2149.93840268 | Eh |
| Nuclear Repulsion | 2936.22490902 | Eh |
| Electronic Energy | -5086.16331169 | Eh |
| One Electron Energy | -8785.05494325 | Eh |
| Two Electron Energy | 3698.89163156 | Eh |
| Potential Energy | -4293.41409759 | Eh |
| Kinetic Energy | 2143.47569491 | Eh |
| Virial Ratio | 2.00301506 | |
| Dispersion correction | -0.025429076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.08653 | -5.06462 | -0.97809 |
| y | -22.88613 | 21.90504 | -0.98109 |
| z | 6.51379 | -5.24953 | 1.26426 |
| μ [Debye] | 4.76717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93840268 | Eh |
| Final Single Point Energy | -2149.96383175 | |
| CPCM Dielectric | -0.03207331 | Eh |
| Nuclear Repulsion | 2936.22490902 | Eh |
| Dispersion correction | -0.025429076 | Eh |
Report data
This HTML file
