GENERAL INFO
| Title: | Cyfluthrin_beta_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455478 |
| 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 | 1.721361 |
| Cl2 | C15 | 1.723221 |
| F3 | C23 | 1.336914 |
| O4 | C16 | 1.418199 |
| O4 | C14 | 1.344941 |
| O5 | C14 | 1.203049 |
| O6 | C24 | 1.371306 |
| O6 | C21 | 1.354287 |
| N7 | C18 | 1.148113 |
| C8 | C9 | 1.501042 |
| C8 | C12 | 1.509484 |
| C8 | C10 | 1.517424 |
| C8 | C11 | 1.508472 |
| C9 | C13 | 1.467924 |
| C9 | C10 | 1.516828 |
| C9 | H30 | 1.084150 |
| C10 | C14 | 1.472459 |
| C10 | H31 | 1.084116 |
| C11 | H33 | 1.087567 |
| C11 | H34 | 1.091845 |
| C11 | H32 | 1.091678 |
| C12 | H36 | 1.089346 |
| C12 | H35 | 1.091417 |
| C12 | H37 | 1.091648 |
| C13 | C15 | 1.326849 |
| C13 | H38 | 1.083486 |
| C16 | H39 | 1.095292 |
| C16 | C18 | 1.465301 |
| C16 | C17 | 1.511820 |
| C17 | C19 | 1.387952 |
| C17 | C20 | 1.388603 |
| C19 | C21 | 1.387439 |
| C19 | H40 | 1.083424 |
| C20 | H41 | 1.082014 |
| C20 | C22 | 1.386170 |
| C21 | C23 | 1.389785 |
| C22 | C23 | 1.378043 |
| C22 | H42 | 1.082271 |
| C24 | C25 | 1.388861 |
| C24 | C26 | 1.386724 |
| C25 | C27 | 1.387613 |
| C25 | H43 | 1.082872 |
| C26 | H44 | 1.082773 |
| C26 | C28 | 1.387199 |
| C27 | H45 | 1.082354 |
| C27 | C29 | 1.388348 |
| C28 | H46 | 1.082328 |
| C28 | C29 | 1.387807 |
| C29 | H47 | 1.081958 |
Solvation input
| CPCM Dielectric | -0.03288102Eh |
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 | -2149.93896655 | Eh |
| Nuclear Repulsion | 2841.39374849 | Eh |
| Electronic Energy | -4991.33271504 | Eh |
| One Electron Energy | -8595.75957706 | Eh |
| Two Electron Energy | 3604.42686202 | Eh |
| Potential Energy | -4293.39945309 | Eh |
| Kinetic Energy | 2143.46048654 | Eh |
| Virial Ratio | 2.00302244 | |
| Dispersion correction | -0.023317401 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.38425 | -18.34055 | 0.04370 |
| y | -12.94079 | 13.29237 | 0.35158 |
| z | 3.89453 | -2.97661 | 0.91792 |
| μ [Debye] | 2.50092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93896655 | Eh |
| Final Single Point Energy | -2149.96228395 | |
| CPCM Dielectric | -0.03288102 | Eh |
| Nuclear Repulsion | 2841.39374849 | Eh |
| Dispersion correction | -0.023317401 | Eh |
Report data
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