GENERAL INFO
| Title: | Cyfluthrin_beta_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455472 |
| 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 | 1.721603 |
| Cl2 | C15 | 1.723375 |
| F3 | C23 | 1.334930 |
| O4 | C14 | 1.343457 |
| O4 | C16 | 1.424109 |
| O5 | C14 | 1.203676 |
| O6 | C21 | 1.361264 |
| O6 | C24 | 1.370257 |
| N7 | C18 | 1.148111 |
| C8 | C9 | 1.500893 |
| C8 | C10 | 1.518041 |
| C8 | C12 | 1.508902 |
| C8 | C11 | 1.509288 |
| C9 | H30 | 1.084124 |
| C9 | C13 | 1.467669 |
| C9 | C10 | 1.516353 |
| C10 | C14 | 1.472099 |
| C10 | H31 | 1.084156 |
| C11 | H34 | 1.091782 |
| C11 | H32 | 1.091471 |
| C11 | H33 | 1.087469 |
| C12 | H37 | 1.089397 |
| C12 | H35 | 1.091681 |
| C12 | H36 | 1.091525 |
| C13 | C15 | 1.326984 |
| C13 | H38 | 1.083601 |
| C16 | C17 | 1.507589 |
| C16 | C18 | 1.464321 |
| C16 | H39 | 1.094717 |
| C17 | C19 | 1.391329 |
| C17 | C20 | 1.385985 |
| C19 | C21 | 1.381390 |
| C19 | H40 | 1.084258 |
| C20 | C22 | 1.387537 |
| C20 | H41 | 1.082185 |
| C21 | C23 | 1.390938 |
| C22 | H42 | 1.082182 |
| C22 | C23 | 1.377352 |
| C24 | C26 | 1.389112 |
| C24 | C25 | 1.388343 |
| C25 | H43 | 1.082931 |
| C25 | C27 | 1.389506 |
| C26 | C28 | 1.385627 |
| C26 | H44 | 1.082996 |
| C27 | C29 | 1.386643 |
| C27 | H45 | 1.082505 |
| C28 | C29 | 1.389214 |
| C28 | H46 | 1.082471 |
| C29 | H47 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.03211329Eh |
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 | -2149.93983239 | Eh |
| Nuclear Repulsion | 2858.74433367 | Eh |
| Electronic Energy | -5008.68416606 | Eh |
| One Electron Energy | -8630.64511952 | Eh |
| Two Electron Energy | 3621.96095345 | Eh |
| Potential Energy | -4293.40558357 | Eh |
| Kinetic Energy | 2143.46575118 | Eh |
| Virial Ratio | 2.00302038 | |
| Dispersion correction | -0.023681475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.80903 | -5.11811 | -0.30909 |
| y | -31.17085 | 30.79828 | -0.37257 |
| z | -9.83718 | 8.83585 | -1.00133 |
| μ [Debye] | 2.82700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93983239 | Eh |
| Final Single Point Energy | -2149.96351387 | |
| CPCM Dielectric | -0.03211329 | Eh |
| Nuclear Repulsion | 2858.74433367 | Eh |
| Dispersion correction | -0.023681475 | Eh |
Report data
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