GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF433_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456456 |
| 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 | 1.724960 |
| F2 | C18 | 1.332287 |
| F3 | C18 | 1.337726 |
| F4 | C18 | 1.335996 |
| O5 | C17 | 1.418520 |
| O5 | C15 | 1.345709 |
| O6 | C15 | 1.204223 |
| O7 | C23 | 1.361901 |
| O7 | C26 | 1.371717 |
| N8 | C20 | 1.148648 |
| C9 | C13 | 1.510036 |
| C9 | C12 | 1.507923 |
| C9 | C10 | 1.486028 |
| C9 | C11 | 1.522505 |
| C10 | C14 | 1.477144 |
| C10 | H32 | 1.087169 |
| C10 | C11 | 1.522881 |
| C11 | H33 | 1.083256 |
| C11 | C15 | 1.469005 |
| C12 | H34 | 1.091503 |
| C12 | H36 | 1.086966 |
| C12 | H35 | 1.091195 |
| C13 | H38 | 1.091378 |
| C13 | H39 | 1.091615 |
| C13 | H37 | 1.090582 |
| C14 | H40 | 1.083767 |
| C14 | C16 | 1.324962 |
| C16 | C18 | 1.495688 |
| C17 | C20 | 1.469761 |
| C17 | H41 | 1.094198 |
| C17 | C19 | 1.508160 |
| C19 | C22 | 1.387410 |
| C19 | C21 | 1.389486 |
| C21 | C23 | 1.387259 |
| C21 | H42 | 1.084139 |
| C22 | C24 | 1.387777 |
| C22 | H43 | 1.082532 |
| C23 | C25 | 1.392144 |
| C24 | C25 | 1.384808 |
| C24 | H44 | 1.082085 |
| C25 | H45 | 1.082550 |
| C26 | C28 | 1.389855 |
| C26 | C27 | 1.386692 |
| C27 | C29 | 1.388526 |
| C27 | H46 | 1.083257 |
| C28 | C30 | 1.386948 |
| C28 | H47 | 1.083561 |
| C29 | C31 | 1.388048 |
| C29 | H48 | 1.082733 |
| C30 | H49 | 1.082777 |
| C30 | C31 | 1.389517 |
| C31 | H50 | 1.082134 |
Solvation input
| CPCM Dielectric | -0.03622528Eh |
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 | -1928.18586680 | Eh |
| Nuclear Repulsion | 3131.24290538 | Eh |
| Electronic Energy | -5059.42877217 | Eh |
| One Electron Energy | -8871.07604569 | Eh |
| Two Electron Energy | 3811.64727352 | Eh |
| Potential Energy | -3849.79877994 | Eh |
| Kinetic Energy | 1921.61291314 | Eh |
| Virial Ratio | 2.00342054 | |
| Dispersion correction | -0.025462806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.05936 | -17.27836 | 0.78099 |
| y | -11.06163 | 11.65800 | 0.59637 |
| z | 48.95157 | -44.69813 | 4.25345 |
| μ [Debye] | 11.09618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1858668 | Eh |
| Final Single Point Energy | -1928.2113296 | |
| CPCM Dielectric | -0.03622528 | Eh |
| Nuclear Repulsion | 3131.24290538 | Eh |
| Dispersion correction | -0.025462806 | Eh |
Report data
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