GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456314 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.726490 |
| F2 | C18 | 1.336838 |
| F3 | C18 | 1.333444 |
| F4 | C18 | 1.337245 |
| O5 | C15 | 1.338191 |
| O5 | C17 | 1.422300 |
| O6 | C15 | 1.204458 |
| O7 | C26 | 1.372234 |
| O7 | C23 | 1.360465 |
| N8 | C20 | 1.148637 |
| C9 | C12 | 1.508597 |
| C9 | C13 | 1.509905 |
| C9 | C10 | 1.494274 |
| C9 | C11 | 1.517665 |
| C10 | C14 | 1.472431 |
| C10 | H32 | 1.085758 |
| C10 | C11 | 1.524542 |
| C11 | C15 | 1.472701 |
| C11 | H33 | 1.083804 |
| C12 | H36 | 1.091620 |
| C12 | H34 | 1.091160 |
| C12 | H35 | 1.087399 |
| C13 | H39 | 1.090604 |
| C13 | H38 | 1.091668 |
| C13 | H37 | 1.091427 |
| C14 | H40 | 1.083063 |
| C14 | C16 | 1.326613 |
| C16 | C18 | 1.493673 |
| C17 | H41 | 1.094186 |
| C17 | C20 | 1.467837 |
| C17 | C19 | 1.507001 |
| C19 | C22 | 1.387740 |
| C19 | C21 | 1.389270 |
| C21 | H42 | 1.084455 |
| C21 | C23 | 1.388045 |
| C22 | H43 | 1.082446 |
| C22 | C24 | 1.387123 |
| C23 | C25 | 1.391724 |
| C24 | H44 | 1.082020 |
| C24 | C25 | 1.385226 |
| C25 | H45 | 1.082287 |
| C26 | C28 | 1.386544 |
| C26 | C27 | 1.388901 |
| C27 | H46 | 1.082073 |
| C27 | C29 | 1.386839 |
| C28 | H47 | 1.082890 |
| C28 | C30 | 1.388587 |
| C29 | C31 | 1.389001 |
| C29 | H48 | 1.082432 |
| C30 | H49 | 1.082459 |
| C30 | C31 | 1.387688 |
| C31 | H50 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03448157Eh |
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 | -1928.18441729 | Eh |
| Nuclear Repulsion | 3336.11972666 | Eh |
| Electronic Energy | -5264.30414395 | Eh |
| One Electron Energy | -9279.04326874 | Eh |
| Two Electron Energy | 4014.73912480 | Eh |
| Potential Energy | -3849.80734102 | Eh |
| Kinetic Energy | 1921.62292373 | Eh |
| Virial Ratio | 2.00341456 | |
| Dispersion correction | -0.029145655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.78789 | -6.04247 | -2.25458 |
| y | -2.78232 | 2.34399 | -0.43833 |
| z | -25.96828 | 26.29339 | 0.32511 |
| μ [Debye] | 5.89618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18441729 | Eh |
| Final Single Point Energy | -1928.21356294 | |
| CPCM Dielectric | -0.03448157 | Eh |
| Nuclear Repulsion | 3336.11972666 | Eh |
| Dispersion correction | -0.029145655 | Eh |
Report data
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