GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456324 |
| 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 | 1.728370 |
| F2 | C18 | 1.337413 |
| F3 | C18 | 1.338493 |
| F4 | C18 | 1.332370 |
| O5 | C17 | 1.421694 |
| O5 | C15 | 1.343598 |
| O6 | C15 | 1.203578 |
| O7 | C23 | 1.361602 |
| O7 | C26 | 1.370158 |
| N8 | C20 | 1.148624 |
| C9 | C11 | 1.513639 |
| C9 | C13 | 1.509341 |
| C9 | C12 | 1.508264 |
| C9 | C10 | 1.504444 |
| C10 | H32 | 1.083423 |
| C10 | C14 | 1.463442 |
| C10 | C11 | 1.524032 |
| C11 | C15 | 1.472534 |
| C11 | H33 | 1.083532 |
| C12 | H36 | 1.086128 |
| C12 | H34 | 1.091180 |
| C12 | H35 | 1.091587 |
| C13 | H37 | 1.091461 |
| C13 | H38 | 1.090509 |
| C13 | H39 | 1.091633 |
| C14 | H40 | 1.080826 |
| C14 | C16 | 1.328993 |
| C16 | C18 | 1.496225 |
| C17 | H41 | 1.094757 |
| C17 | C19 | 1.512016 |
| C17 | C20 | 1.464092 |
| C19 | C22 | 1.386151 |
| C19 | C21 | 1.390244 |
| C21 | C23 | 1.387830 |
| C21 | H42 | 1.083574 |
| C22 | C24 | 1.388058 |
| C22 | H43 | 1.082447 |
| C23 | C25 | 1.390477 |
| C24 | H44 | 1.081919 |
| C24 | C25 | 1.384037 |
| C25 | H45 | 1.082646 |
| C26 | C27 | 1.389881 |
| C26 | C28 | 1.387208 |
| C27 | C29 | 1.387139 |
| C27 | H46 | 1.083115 |
| C28 | H47 | 1.083044 |
| C28 | C30 | 1.387626 |
| C29 | C31 | 1.388880 |
| C29 | H48 | 1.082532 |
| C30 | C31 | 1.387898 |
| C30 | H49 | 1.082550 |
| C31 | H50 | 1.081940 |
Solvation input
| CPCM Dielectric | -0.03107067Eh |
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 | -1928.18763155 | Eh |
| Nuclear Repulsion | 3140.86097353 | Eh |
| Electronic Energy | -5069.04860508 | Eh |
| One Electron Energy | -8888.58577520 | Eh |
| Two Electron Energy | 3819.53717012 | Eh |
| Potential Energy | -3849.80177223 | Eh |
| Kinetic Energy | 1921.61414068 | Eh |
| Virial Ratio | 2.00342082 | |
| Dispersion correction | -0.025341080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.72394 | -12.04084 | -0.31691 |
| y | -38.71831 | 38.24499 | -0.47332 |
| z | 36.48787 | -34.65327 | 1.83460 |
| μ [Debye] | 4.88278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18763155 | Eh |
| Final Single Point Energy | -1928.21297263 | |
| CPCM Dielectric | -0.03107067 | Eh |
| Nuclear Repulsion | 3140.86097353 | Eh |
| Dispersion correction | -0.025341080 | Eh |
Report data
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