GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456301 |
| 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 | 1.726122 |
| F2 | C18 | 1.336972 |
| F3 | C18 | 1.337752 |
| F4 | C18 | 1.331527 |
| O5 | C17 | 1.423952 |
| O5 | C15 | 1.337601 |
| O6 | C15 | 1.204213 |
| O7 | C23 | 1.360246 |
| O7 | C26 | 1.371172 |
| N8 | C20 | 1.148318 |
| C9 | C10 | 1.497140 |
| C9 | C13 | 1.508909 |
| C9 | C11 | 1.516831 |
| C9 | C12 | 1.508766 |
| C10 | H32 | 1.086104 |
| C10 | C14 | 1.474060 |
| C10 | C11 | 1.518348 |
| C11 | H33 | 1.084303 |
| C11 | C15 | 1.476102 |
| C12 | H35 | 1.088416 |
| C12 | H36 | 1.091541 |
| C12 | H34 | 1.091150 |
| C13 | H39 | 1.091411 |
| C13 | H38 | 1.090607 |
| C13 | H37 | 1.091789 |
| C14 | H40 | 1.083082 |
| C14 | C16 | 1.325952 |
| C16 | C18 | 1.494601 |
| C17 | H41 | 1.093767 |
| C17 | C20 | 1.467027 |
| C17 | C19 | 1.506982 |
| C19 | C21 | 1.388646 |
| C19 | C22 | 1.389029 |
| C21 | H42 | 1.082901 |
| C21 | C23 | 1.389702 |
| C22 | C24 | 1.386222 |
| C22 | H43 | 1.083150 |
| C23 | C25 | 1.388914 |
| C24 | H44 | 1.081840 |
| C24 | C25 | 1.384712 |
| C25 | H45 | 1.082791 |
| C26 | C27 | 1.389576 |
| C26 | C28 | 1.386337 |
| C27 | C29 | 1.387099 |
| C27 | H46 | 1.082799 |
| C28 | H47 | 1.082795 |
| C28 | C30 | 1.387713 |
| C29 | C31 | 1.388672 |
| C29 | H48 | 1.082390 |
| C30 | H49 | 1.082256 |
| C30 | C31 | 1.387547 |
| C31 | H50 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.03406432Eh |
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 | -1928.18368655 | Eh |
| Nuclear Repulsion | 3381.51044216 | Eh |
| Electronic Energy | -5309.69412871 | Eh |
| One Electron Energy | -9369.86222268 | Eh |
| Two Electron Energy | 4060.16809397 | Eh |
| Potential Energy | -3849.81403797 | Eh |
| Kinetic Energy | 1921.63035142 | Eh |
| Virial Ratio | 2.00341030 | |
| Dispersion correction | -0.030348080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.02638 | -12.73599 | -1.70961 |
| y | 14.29750 | -13.73646 | 0.56105 |
| z | 12.25688 | -12.59317 | -0.33629 |
| μ [Debye] | 4.65270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18368655 | Eh |
| Final Single Point Energy | -1928.21403463 | |
| CPCM Dielectric | -0.03406432 | Eh |
| Nuclear Repulsion | 3381.51044216 | Eh |
| Dispersion correction | -0.030348080 | Eh |
Report data
This HTML file
