GENERAL INFO
| Title: | Cyfluthrin_beta_CONF255_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455534 |
| 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 | 1.721219 |
| Cl2 | C15 | 1.719508 |
| F3 | C23 | 1.335412 |
| O4 | C16 | 1.421597 |
| O4 | C14 | 1.344808 |
| O5 | C14 | 1.204731 |
| O6 | C24 | 1.370481 |
| O6 | C21 | 1.359950 |
| N7 | C18 | 1.148941 |
| C8 | C11 | 1.507770 |
| C8 | C10 | 1.521980 |
| C8 | C12 | 1.508938 |
| C8 | C9 | 1.487315 |
| C9 | C13 | 1.478607 |
| C9 | H30 | 1.087515 |
| C9 | C10 | 1.516774 |
| C10 | H31 | 1.083877 |
| C10 | C14 | 1.468052 |
| C11 | H34 | 1.091774 |
| C11 | H33 | 1.091494 |
| C11 | H32 | 1.087859 |
| C12 | H37 | 1.091230 |
| C12 | H35 | 1.090770 |
| C12 | H36 | 1.091812 |
| C13 | H38 | 1.084421 |
| C13 | C15 | 1.325772 |
| C16 | C18 | 1.466898 |
| C16 | C17 | 1.510255 |
| C16 | H39 | 1.092856 |
| C17 | C19 | 1.387743 |
| C17 | C20 | 1.390489 |
| C19 | H40 | 1.082874 |
| C19 | C21 | 1.384646 |
| C20 | H41 | 1.082539 |
| C20 | C22 | 1.385363 |
| C21 | C23 | 1.389258 |
| C22 | H42 | 1.082288 |
| C22 | C23 | 1.378430 |
| C24 | C25 | 1.388390 |
| C24 | C26 | 1.388540 |
| C25 | H43 | 1.083306 |
| C25 | C27 | 1.389074 |
| C26 | H44 | 1.082946 |
| C26 | C28 | 1.385794 |
| C27 | C29 | 1.387158 |
| C27 | H45 | 1.082556 |
| C28 | H46 | 1.082342 |
| C28 | C29 | 1.388953 |
| C29 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03275819Eh |
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 | -2149.93448377 | Eh |
| Nuclear Repulsion | 3088.33100744 | Eh |
| Electronic Energy | -5238.26549120 | Eh |
| One Electron Energy | -9090.67204119 | Eh |
| Two Electron Energy | 3852.40654998 | Eh |
| Potential Energy | -4293.41671308 | Eh |
| Kinetic Energy | 2143.48222932 | Eh |
| Virial Ratio | 2.00301017 | |
| Dispersion correction | -0.027424501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18915 | 7.80350 | -1.38566 |
| y | 12.30239 | -10.95843 | 1.34395 |
| z | 18.75434 | -20.78653 | -2.03219 |
| μ [Debye] | 7.12431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93448377 | Eh |
| Final Single Point Energy | -2149.96190827 | |
| CPCM Dielectric | -0.03275819 | Eh |
| Nuclear Repulsion | 3088.33100744 | Eh |
| Dispersion correction | -0.027424501 | Eh |
Report data
This HTML file
