GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF273_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456396 |
| 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 | 1.728709 |
| F2 | C18 | 1.338378 |
| F3 | C18 | 1.337085 |
| F4 | C18 | 1.331758 |
| O5 | C17 | 1.418623 |
| O5 | C15 | 1.345504 |
| O6 | C15 | 1.203486 |
| O7 | C26 | 1.370491 |
| O7 | C23 | 1.362674 |
| N8 | C20 | 1.148420 |
| C9 | C13 | 1.509698 |
| C9 | C10 | 1.503685 |
| C9 | C11 | 1.513297 |
| C9 | C12 | 1.508377 |
| C10 | H32 | 1.083418 |
| C10 | C14 | 1.463643 |
| C10 | C11 | 1.526157 |
| C11 | C15 | 1.472571 |
| C11 | H33 | 1.083392 |
| C12 | H35 | 1.091416 |
| C12 | H34 | 1.091345 |
| C12 | H36 | 1.086173 |
| C13 | H39 | 1.091421 |
| C13 | H38 | 1.091475 |
| C13 | H37 | 1.090452 |
| C14 | C16 | 1.328753 |
| C14 | H40 | 1.081252 |
| C16 | C18 | 1.495952 |
| C17 | C19 | 1.512825 |
| C17 | C20 | 1.464358 |
| C17 | H41 | 1.094918 |
| C19 | C21 | 1.386008 |
| C19 | C22 | 1.389762 |
| C21 | C23 | 1.388240 |
| C21 | H42 | 1.083665 |
| C22 | C24 | 1.386172 |
| C22 | H43 | 1.082336 |
| C23 | C25 | 1.389147 |
| C24 | C25 | 1.386794 |
| C24 | H44 | 1.082030 |
| C25 | H45 | 1.082576 |
| C26 | C27 | 1.389760 |
| C26 | C28 | 1.386754 |
| C27 | H46 | 1.083158 |
| C27 | C29 | 1.387264 |
| C28 | H47 | 1.082856 |
| C28 | C30 | 1.388023 |
| C29 | H48 | 1.082478 |
| C29 | C31 | 1.388873 |
| C30 | H49 | 1.082422 |
| C30 | C31 | 1.387853 |
| C31 | H50 | 1.082089 |
Solvation input
| CPCM Dielectric | -0.03154361Eh |
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 | -1928.18754709 | Eh |
| Nuclear Repulsion | 3038.86806331 | Eh |
| Electronic Energy | -4967.05561040 | Eh |
| One Electron Energy | -8684.64198060 | Eh |
| Two Electron Energy | 3717.58637021 | Eh |
| Potential Energy | -3849.79918382 | Eh |
| Kinetic Energy | 1921.61163673 | Eh |
| Virial Ratio | 2.00342208 | |
| Dispersion correction | -0.024205431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.06469 | -38.65979 | 1.40490 |
| y | -41.02228 | 39.57431 | -1.44797 |
| z | -4.01020 | 2.10887 | -1.90134 |
| μ [Debye] | 7.04654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18754709 | Eh |
| Final Single Point Energy | -1928.21175252 | |
| CPCM Dielectric | -0.03154361 | Eh |
| Nuclear Repulsion | 3038.86806331 | Eh |
| Dispersion correction | -0.024205431 | Eh |
Report data
This HTML file
