GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456386 |
| 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 | 1.728847 |
| F2 | C18 | 1.332715 |
| F3 | C18 | 1.339046 |
| F4 | C18 | 1.336636 |
| O5 | C17 | 1.422506 |
| O5 | C15 | 1.346073 |
| O6 | C15 | 1.202068 |
| O7 | C23 | 1.359810 |
| O7 | C26 | 1.371989 |
| N8 | C20 | 1.149026 |
| C9 | C13 | 1.511395 |
| C9 | C12 | 1.509556 |
| C9 | C10 | 1.508262 |
| C9 | C11 | 1.499190 |
| C10 | H32 | 1.083065 |
| C10 | C14 | 1.463151 |
| C10 | C11 | 1.537076 |
| C11 | H33 | 1.084130 |
| C11 | C15 | 1.473802 |
| C12 | H35 | 1.091134 |
| C12 | H36 | 1.085396 |
| C12 | H34 | 1.091299 |
| C13 | H39 | 1.090726 |
| C13 | H38 | 1.091242 |
| C13 | H37 | 1.091583 |
| C14 | C16 | 1.328726 |
| C14 | H40 | 1.082689 |
| C16 | C18 | 1.496465 |
| C17 | C19 | 1.512582 |
| C17 | H41 | 1.093135 |
| C17 | C20 | 1.466761 |
| C19 | C22 | 1.392823 |
| C19 | C21 | 1.383841 |
| C21 | C23 | 1.391729 |
| C21 | H42 | 1.083424 |
| C22 | C24 | 1.383392 |
| C22 | H43 | 1.082757 |
| C23 | C25 | 1.387864 |
| C24 | C25 | 1.388653 |
| C24 | H44 | 1.082061 |
| C25 | H45 | 1.081672 |
| C26 | C27 | 1.388605 |
| C26 | C28 | 1.385829 |
| C27 | H46 | 1.083206 |
| C27 | C29 | 1.386929 |
| C28 | H47 | 1.082818 |
| C28 | C30 | 1.388454 |
| C29 | C31 | 1.389208 |
| C29 | H48 | 1.082378 |
| C30 | H49 | 1.082413 |
| C30 | C31 | 1.387494 |
| C31 | H50 | 1.082124 |
Solvation input
| CPCM Dielectric | -0.03236047Eh |
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 | -1928.18309342 | Eh |
| Nuclear Repulsion | 3346.22762937 | Eh |
| Electronic Energy | -5274.41072279 | Eh |
| One Electron Energy | -9300.41405988 | Eh |
| Two Electron Energy | 4026.00333709 | Eh |
| Potential Energy | -3849.79868694 | Eh |
| Kinetic Energy | 1921.61559352 | Eh |
| Virial Ratio | 2.00341770 | |
| Dispersion correction | -0.029187711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.71557 | -13.32618 | -0.61061 |
| y | 6.37287 | -5.26638 | 1.10648 |
| z | -9.48291 | 11.61187 | 2.12897 |
| μ [Debye] | 6.29301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18309342 | Eh |
| Final Single Point Energy | -1928.21228113 | |
| CPCM Dielectric | -0.03236047 | Eh |
| Nuclear Repulsion | 3346.22762937 | Eh |
| Dispersion correction | -0.029187711 | Eh |
Report data
This HTML file
