GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF325_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456413 |
| 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 | 1.728384 |
| F2 | C18 | 1.337845 |
| F3 | C18 | 1.337141 |
| F4 | C18 | 1.334205 |
| O5 | C17 | 1.422617 |
| O5 | C15 | 1.336425 |
| O6 | C15 | 1.204579 |
| O7 | C26 | 1.369601 |
| O7 | C23 | 1.362011 |
| N8 | C20 | 1.148092 |
| C9 | C13 | 1.509919 |
| C9 | C10 | 1.505008 |
| C9 | C11 | 1.512580 |
| C9 | C12 | 1.508924 |
| C10 | C11 | 1.527910 |
| C10 | H32 | 1.083637 |
| C10 | C14 | 1.463606 |
| C11 | H33 | 1.083780 |
| C11 | C15 | 1.476258 |
| C12 | H35 | 1.086578 |
| C12 | H36 | 1.091282 |
| C12 | H34 | 1.091225 |
| C13 | H39 | 1.091421 |
| C13 | H37 | 1.091552 |
| C13 | H38 | 1.090337 |
| C14 | C16 | 1.328690 |
| C14 | H40 | 1.079973 |
| C16 | C18 | 1.495909 |
| C17 | H41 | 1.093985 |
| C17 | C20 | 1.467684 |
| C17 | C19 | 1.507038 |
| C19 | C21 | 1.387001 |
| C19 | C22 | 1.390724 |
| C21 | H42 | 1.083353 |
| C21 | C23 | 1.390585 |
| C22 | C24 | 1.385159 |
| C22 | H43 | 1.083283 |
| C23 | C25 | 1.387159 |
| C24 | H44 | 1.081861 |
| C24 | C25 | 1.386939 |
| C25 | H45 | 1.082671 |
| C26 | C28 | 1.387802 |
| C26 | C27 | 1.389319 |
| C27 | C29 | 1.387358 |
| C27 | H46 | 1.081937 |
| C28 | H47 | 1.082888 |
| C28 | C30 | 1.387593 |
| C29 | C31 | 1.388724 |
| C29 | H48 | 1.082446 |
| C30 | C31 | 1.388100 |
| C30 | H49 | 1.082386 |
| C31 | H50 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03428228Eh |
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 | -1928.18502591 | Eh |
| Nuclear Repulsion | 3318.27931484 | Eh |
| Electronic Energy | -5246.46434075 | Eh |
| One Electron Energy | -9242.63600058 | Eh |
| Two Electron Energy | 3996.17165983 | Eh |
| Potential Energy | -3849.79955825 | Eh |
| Kinetic Energy | 1921.61453234 | Eh |
| Virial Ratio | 2.00341926 | |
| Dispersion correction | -0.028334608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.79599 | -18.16977 | -1.37378 |
| y | 11.08770 | -10.76831 | 0.31939 |
| z | 8.07725 | -8.57790 | -0.50065 |
| μ [Debye] | 3.80417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18502591 | Eh |
| Final Single Point Energy | -1928.21336051 | |
| CPCM Dielectric | -0.03428228 | Eh |
| Nuclear Repulsion | 3318.27931484 | Eh |
| Dispersion correction | -0.028334608 | Eh |
Report data
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