GENERAL INFO
| Title: | Cyfluthrin_beta_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455562 |
| 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 | 1.715812 |
| Cl2 | C15 | 1.723829 |
| F3 | C23 | 1.336367 |
| O4 | C14 | 1.349562 |
| O4 | C16 | 1.412117 |
| O5 | C14 | 1.203248 |
| O6 | C24 | 1.372589 |
| O6 | C21 | 1.357471 |
| N7 | C18 | 1.148722 |
| C8 | C10 | 1.523823 |
| C8 | C9 | 1.491860 |
| C8 | C11 | 1.507037 |
| C8 | C12 | 1.510078 |
| C9 | C10 | 1.510526 |
| C9 | H30 | 1.088070 |
| C9 | C13 | 1.477208 |
| C10 | C14 | 1.470606 |
| C10 | H31 | 1.082883 |
| C11 | H32 | 1.091517 |
| C11 | H34 | 1.087321 |
| C11 | H33 | 1.091870 |
| C12 | H37 | 1.091345 |
| C12 | H36 | 1.091673 |
| C12 | H35 | 1.090590 |
| C13 | H38 | 1.084805 |
| C13 | C15 | 1.324452 |
| C16 | H39 | 1.094041 |
| C16 | C17 | 1.518860 |
| C16 | C18 | 1.469880 |
| C17 | C19 | 1.386844 |
| C17 | C20 | 1.389656 |
| C19 | H40 | 1.082027 |
| C19 | C21 | 1.387033 |
| C20 | H41 | 1.082670 |
| C20 | C22 | 1.385691 |
| C21 | C23 | 1.387226 |
| C22 | C23 | 1.377872 |
| C22 | H42 | 1.082306 |
| C24 | C26 | 1.387079 |
| C24 | C25 | 1.389657 |
| C25 | H43 | 1.082848 |
| C25 | C27 | 1.387744 |
| C26 | H44 | 1.082971 |
| C26 | C28 | 1.386745 |
| C27 | C29 | 1.387726 |
| C27 | H45 | 1.082645 |
| C28 | H46 | 1.082472 |
| C28 | C29 | 1.387460 |
| C29 | H47 | 1.081978 |
Solvation input
| CPCM Dielectric | -0.03179387Eh |
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 | -2149.93243913 | Eh |
| Nuclear Repulsion | 3183.94936709 | Eh |
| Electronic Energy | -5333.88180622 | Eh |
| One Electron Energy | -9281.49941500 | Eh |
| Two Electron Energy | 3947.61760878 | Eh |
| Potential Energy | -4293.39867952 | Eh |
| Kinetic Energy | 2143.46624039 | Eh |
| Virial Ratio | 2.00301670 | |
| Dispersion correction | -0.031865609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.20926 | 7.61313 | -1.59613 |
| y | 18.77277 | -18.19365 | 0.57912 |
| z | 13.64084 | -14.68557 | -1.04473 |
| μ [Debye] | 5.06735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93243913 | Eh |
| Final Single Point Energy | -2149.96430474 | |
| CPCM Dielectric | -0.03179387 | Eh |
| Nuclear Repulsion | 3183.94936709 | Eh |
| Dispersion correction | -0.031865609 | Eh |
Report data
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