GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF369_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456431 |
| 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 | 1.724892 |
| F2 | C18 | 1.336682 |
| F3 | C18 | 1.331964 |
| F4 | C18 | 1.337481 |
| O5 | C15 | 1.346389 |
| O5 | C17 | 1.419447 |
| O6 | C15 | 1.203926 |
| O7 | C23 | 1.362579 |
| O7 | C26 | 1.369757 |
| N8 | C20 | 1.148607 |
| C9 | C10 | 1.486983 |
| C9 | C13 | 1.509365 |
| C9 | C11 | 1.523845 |
| C9 | C12 | 1.507265 |
| C10 | H32 | 1.087273 |
| C10 | C14 | 1.477767 |
| C10 | C11 | 1.518297 |
| C11 | C15 | 1.469472 |
| C11 | H33 | 1.083336 |
| C12 | H34 | 1.091381 |
| C12 | H35 | 1.087534 |
| C12 | H36 | 1.091567 |
| C13 | H37 | 1.091572 |
| C13 | H38 | 1.090659 |
| C13 | H39 | 1.091357 |
| C14 | C16 | 1.324977 |
| C14 | H40 | 1.083982 |
| C16 | C18 | 1.496377 |
| C17 | C19 | 1.507538 |
| C17 | C20 | 1.468550 |
| C17 | H41 | 1.093713 |
| C19 | C22 | 1.386962 |
| C19 | C21 | 1.390790 |
| C21 | H42 | 1.084054 |
| C21 | C23 | 1.387243 |
| C22 | H43 | 1.082602 |
| C22 | C24 | 1.388359 |
| C23 | C25 | 1.390529 |
| C24 | C25 | 1.383830 |
| C24 | H44 | 1.081922 |
| C25 | H45 | 1.082751 |
| C26 | C27 | 1.389420 |
| C26 | C28 | 1.387191 |
| C27 | H46 | 1.083131 |
| C27 | C29 | 1.387398 |
| C28 | C30 | 1.387657 |
| C28 | H47 | 1.082958 |
| C29 | H48 | 1.082415 |
| C29 | C31 | 1.388600 |
| C30 | C31 | 1.387822 |
| C30 | H49 | 1.082481 |
| C31 | H50 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03535467Eh |
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 | -1928.18640526 | Eh |
| Nuclear Repulsion | 3166.06070478 | Eh |
| Electronic Energy | -5094.24711004 | Eh |
| One Electron Energy | -8940.53421646 | Eh |
| Two Electron Energy | 3846.28710642 | Eh |
| Potential Energy | -3849.80544095 | Eh |
| Kinetic Energy | 1921.61903568 | Eh |
| Virial Ratio | 2.00341762 | |
| Dispersion correction | -0.025349228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.60712 | -26.05269 | 1.55444 |
| y | -4.36999 | 5.95014 | 1.58015 |
| z | 34.42315 | -31.63404 | 2.78912 |
| μ [Debye] | 9.05548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18640526 | Eh |
| Final Single Point Energy | -1928.21175449 | |
| CPCM Dielectric | -0.03535467 | Eh |
| Nuclear Repulsion | 3166.06070478 | Eh |
| Dispersion correction | -0.025349228 | Eh |
Report data
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