GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456584 |
| 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 | 1.728645 |
| F2 | C18 | 1.338018 |
| F3 | C18 | 1.331557 |
| F4 | C18 | 1.337879 |
| O5 | C15 | 1.344657 |
| O5 | C17 | 1.428490 |
| O6 | C15 | 1.205511 |
| O7 | C23 | 1.370602 |
| O7 | C26 | 1.372876 |
| N8 | C20 | 1.150140 |
| C9 | C11 | 1.512889 |
| C9 | C13 | 1.509217 |
| C9 | C10 | 1.502434 |
| C9 | C12 | 1.509079 |
| C10 | C11 | 1.527434 |
| C10 | H32 | 1.083309 |
| C10 | C14 | 1.462346 |
| C11 | H33 | 1.083002 |
| C11 | C15 | 1.471076 |
| C12 | H34 | 1.091441 |
| C12 | H35 | 1.085870 |
| C12 | H36 | 1.091078 |
| C13 | H38 | 1.089962 |
| C13 | H39 | 1.091073 |
| C13 | H37 | 1.091025 |
| C14 | C16 | 1.329036 |
| C14 | H40 | 1.081257 |
| C16 | C18 | 1.494954 |
| C17 | C19 | 1.508113 |
| C17 | H41 | 1.093793 |
| C17 | C20 | 1.462743 |
| C19 | C22 | 1.391884 |
| C19 | C21 | 1.386702 |
| C21 | H42 | 1.082921 |
| C21 | C23 | 1.388338 |
| C22 | H43 | 1.083102 |
| C22 | C24 | 1.384917 |
| C23 | C25 | 1.384809 |
| C24 | H44 | 1.081501 |
| C24 | C25 | 1.388356 |
| C25 | H45 | 1.082381 |
| C26 | C28 | 1.388551 |
| C26 | C27 | 1.390172 |
| C27 | H46 | 1.082666 |
| C27 | C29 | 1.388412 |
| C28 | H47 | 1.082707 |
| C28 | C30 | 1.386843 |
| C29 | H48 | 1.082461 |
| C29 | C31 | 1.387805 |
| C30 | H49 | 1.082042 |
| C30 | C31 | 1.388578 |
| C31 | H50 | 1.081604 |
Solvation input
| CPCM Dielectric | -0.03644774Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17298265 | Eh |
| Nuclear Repulsion | 3196.09933373 | Eh |
| Electronic Energy | -5124.27231638 | Eh |
| One Electron Energy | -8998.70629823 | Eh |
| Two Electron Energy | 3874.43398185 | Eh |
| Potential Energy | -3849.77325106 | Eh |
| Kinetic Energy | 1921.60026841 | Eh |
| Virial Ratio | 2.00342044 | |
| Dispersion correction | -0.026989886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.42206 | -25.41141 | 0.01066 |
| y | -36.85602 | 34.99897 | -1.85705 |
| z | -12.37357 | 10.42403 | -1.94954 |
| μ [Debye] | 6.84374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17298265 | Eh |
| Final Single Point Energy | -1928.19997253 | |
| CPCM Dielectric | -0.03644774 | Eh |
| Nuclear Repulsion | 3196.09933373 | Eh |
| Dispersion correction | -0.026989886 | Eh |
Report data
This HTML file
