GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456489 |
| 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 | 1.728346 |
| F2 | C18 | 1.337327 |
| F3 | C18 | 1.337096 |
| F4 | C18 | 1.334299 |
| O5 | C15 | 1.337415 |
| O5 | C17 | 1.424896 |
| O6 | C15 | 1.203780 |
| O7 | C23 | 1.359754 |
| O7 | C26 | 1.376546 |
| N8 | C20 | 1.148720 |
| C9 | C12 | 1.509181 |
| C9 | C13 | 1.508357 |
| C9 | C10 | 1.503461 |
| C9 | C11 | 1.510469 |
| C10 | C14 | 1.468848 |
| C10 | H32 | 1.084909 |
| C10 | C11 | 1.518150 |
| C11 | C15 | 1.478137 |
| C11 | H33 | 1.084837 |
| C12 | H36 | 1.091371 |
| C12 | H34 | 1.091249 |
| C12 | H35 | 1.089406 |
| C13 | H38 | 1.091654 |
| C13 | H37 | 1.091444 |
| C13 | H39 | 1.090555 |
| C14 | C16 | 1.326443 |
| C14 | H40 | 1.082492 |
| C16 | C18 | 1.493599 |
| C17 | H41 | 1.094017 |
| C17 | C20 | 1.467650 |
| C17 | C19 | 1.506587 |
| C19 | C22 | 1.390118 |
| C19 | C21 | 1.386517 |
| C21 | H42 | 1.084305 |
| C21 | C23 | 1.390920 |
| C22 | H43 | 1.082642 |
| C22 | C24 | 1.384557 |
| C23 | C25 | 1.389940 |
| C24 | H44 | 1.081978 |
| C24 | C25 | 1.387511 |
| C25 | H45 | 1.081879 |
| C26 | C27 | 1.386393 |
| C26 | C28 | 1.386127 |
| C27 | H46 | 1.082515 |
| C27 | C29 | 1.387549 |
| C28 | H47 | 1.082966 |
| C28 | C30 | 1.388367 |
| C29 | C31 | 1.388631 |
| C29 | H48 | 1.082333 |
| C30 | H49 | 1.082370 |
| C30 | C31 | 1.388324 |
| C31 | H50 | 1.082200 |
Solvation input
| CPCM Dielectric | -0.03450736Eh |
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 | -1928.18483002 | Eh |
| Nuclear Repulsion | 3337.74332491 | Eh |
| Electronic Energy | -5265.92815493 | Eh |
| One Electron Energy | -9282.86611418 | Eh |
| Two Electron Energy | 4016.93795925 | Eh |
| Potential Energy | -3849.80483411 | Eh |
| Kinetic Energy | 1921.62000409 | Eh |
| Virial Ratio | 2.00341630 | |
| Dispersion correction | -0.029180433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.69530 | -13.23443 | -1.53913 |
| y | 3.43487 | -3.50843 | -0.07356 |
| z | -13.45619 | 14.42319 | 0.96700 |
| μ [Debye] | 4.62399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18483002 | Eh |
| Final Single Point Energy | -1928.21401046 | |
| CPCM Dielectric | -0.03450736 | Eh |
| Nuclear Repulsion | 3337.74332491 | Eh |
| Dispersion correction | -0.029180433 | Eh |
Report data
This HTML file
