GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456466 |
| 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 | 1.729302 |
| F2 | C18 | 1.337269 |
| F3 | C18 | 1.332968 |
| F4 | C18 | 1.337244 |
| O5 | C17 | 1.426599 |
| O5 | C15 | 1.342576 |
| O6 | C15 | 1.204106 |
| O7 | C26 | 1.370325 |
| O7 | C23 | 1.364701 |
| N8 | C20 | 1.148125 |
| C9 | C11 | 1.513852 |
| C9 | C13 | 1.508902 |
| C9 | C10 | 1.505106 |
| C9 | C12 | 1.508341 |
| C10 | C11 | 1.521692 |
| C10 | H32 | 1.083535 |
| C10 | C14 | 1.463758 |
| C11 | H33 | 1.083544 |
| C11 | C15 | 1.473037 |
| C12 | H35 | 1.086517 |
| C12 | H36 | 1.091167 |
| C12 | H34 | 1.091358 |
| C13 | H38 | 1.090470 |
| C13 | H37 | 1.091449 |
| C13 | H39 | 1.091523 |
| C14 | H40 | 1.080997 |
| C14 | C16 | 1.328550 |
| C16 | C18 | 1.495438 |
| C17 | C19 | 1.509376 |
| C17 | H41 | 1.094498 |
| C17 | C20 | 1.464032 |
| C19 | C22 | 1.391505 |
| C19 | C21 | 1.385423 |
| C21 | H42 | 1.083226 |
| C21 | C23 | 1.389424 |
| C22 | H43 | 1.083187 |
| C22 | C24 | 1.384882 |
| C23 | C25 | 1.386255 |
| C24 | H44 | 1.082144 |
| C24 | C25 | 1.387935 |
| C25 | H45 | 1.082765 |
| C26 | C28 | 1.387489 |
| C26 | C27 | 1.390754 |
| C27 | C29 | 1.387271 |
| C27 | H46 | 1.083041 |
| C28 | H47 | 1.083001 |
| C28 | C30 | 1.387602 |
| C29 | C31 | 1.388413 |
| C29 | H48 | 1.082640 |
| C30 | C31 | 1.387964 |
| C30 | H49 | 1.082388 |
| C31 | H50 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03085219Eh |
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 | -1928.18701082 | Eh |
| Nuclear Repulsion | 3201.89035713 | Eh |
| Electronic Energy | -5130.07736796 | Eh |
| One Electron Energy | -9010.38476784 | Eh |
| Two Electron Energy | 3880.30739988 | Eh |
| Potential Energy | -3849.80625279 | Eh |
| Kinetic Energy | 1921.61924196 | Eh |
| Virial Ratio | 2.00341783 | |
| Dispersion correction | -0.026684045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.20452 | -31.89099 | 0.31354 |
| y | -21.71146 | 21.06856 | -0.64290 |
| z | -13.53325 | 11.63456 | -1.89869 |
| μ [Debye] | 5.15720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18701082 | Eh |
| Final Single Point Energy | -1928.21369487 | |
| CPCM Dielectric | -0.03085219 | Eh |
| Nuclear Repulsion | 3201.89035713 | Eh |
| Dispersion correction | -0.026684045 | Eh |
Report data
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