GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456427 |
| 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 | 1.724335 |
| F2 | C18 | 1.336405 |
| F3 | C18 | 1.338472 |
| F4 | C18 | 1.332711 |
| O5 | C15 | 1.337297 |
| O5 | C17 | 1.419094 |
| O6 | C15 | 1.203420 |
| O7 | C23 | 1.360421 |
| O7 | C26 | 1.370552 |
| N8 | C20 | 1.148470 |
| C9 | C10 | 1.496740 |
| C9 | C13 | 1.508169 |
| C9 | C11 | 1.515915 |
| C9 | C12 | 1.508762 |
| C10 | H32 | 1.086295 |
| C10 | C14 | 1.474037 |
| C10 | C11 | 1.518546 |
| C11 | H33 | 1.084415 |
| C11 | C15 | 1.476435 |
| C12 | H36 | 1.088893 |
| C12 | H35 | 1.091205 |
| C12 | H34 | 1.091651 |
| C13 | H38 | 1.091324 |
| C13 | H37 | 1.090554 |
| C13 | H39 | 1.091769 |
| C14 | H40 | 1.083258 |
| C14 | C16 | 1.325312 |
| C16 | C18 | 1.494411 |
| C17 | C20 | 1.465110 |
| C17 | H41 | 1.095081 |
| C17 | C19 | 1.512174 |
| C19 | C22 | 1.385990 |
| C19 | C21 | 1.389913 |
| C21 | H42 | 1.083276 |
| C21 | C23 | 1.388214 |
| C22 | C24 | 1.387754 |
| C22 | H43 | 1.082541 |
| C23 | C25 | 1.390988 |
| C24 | C25 | 1.383792 |
| C24 | H44 | 1.081972 |
| C25 | H45 | 1.082805 |
| C26 | C28 | 1.387271 |
| C26 | C27 | 1.388603 |
| C27 | C29 | 1.387549 |
| C27 | H46 | 1.083169 |
| C28 | H47 | 1.083012 |
| C28 | C30 | 1.387347 |
| C29 | C31 | 1.387878 |
| C29 | H48 | 1.082274 |
| C30 | C31 | 1.387569 |
| C30 | H49 | 1.082520 |
| C31 | H50 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03431805Eh |
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 | -1928.18145196 | Eh |
| Nuclear Repulsion | 3468.06684934 | Eh |
| Electronic Energy | -5396.24830130 | Eh |
| One Electron Energy | -9544.26867282 | Eh |
| Two Electron Energy | 4148.02037152 | Eh |
| Potential Energy | -3849.82159727 | Eh |
| Kinetic Energy | 1921.64014531 | Eh |
| Virial Ratio | 2.00340402 | |
| Dispersion correction | -0.032495069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.73121 | -13.71507 | 0.01613 |
| y | 15.52923 | -13.68727 | 1.84196 |
| z | 15.91507 | -14.61432 | 1.30075 |
| μ [Debye] | 5.73176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18145196 | Eh |
| Final Single Point Energy | -1928.21394703 | |
| CPCM Dielectric | -0.03431805 | Eh |
| Nuclear Repulsion | 3468.06684934 | Eh |
| Dispersion correction | -0.032495069 | Eh |
Report data
This HTML file
