GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456470 |
| 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 | 1.729266 |
| F2 | C18 | 1.337819 |
| F3 | C18 | 1.332005 |
| F4 | C18 | 1.337381 |
| O5 | C17 | 1.416339 |
| O5 | C15 | 1.346026 |
| O6 | C15 | 1.202706 |
| O7 | C26 | 1.369979 |
| O7 | C23 | 1.365178 |
| N8 | C20 | 1.148543 |
| C9 | C11 | 1.511820 |
| C9 | C13 | 1.509429 |
| C9 | C10 | 1.502818 |
| C9 | C12 | 1.508202 |
| C10 | H32 | 1.083172 |
| C10 | C14 | 1.462605 |
| C10 | C11 | 1.526410 |
| C11 | H33 | 1.083276 |
| C11 | C15 | 1.472456 |
| C12 | H35 | 1.085894 |
| C12 | H36 | 1.091298 |
| C12 | H34 | 1.090787 |
| C13 | H39 | 1.091567 |
| C13 | H37 | 1.091519 |
| C13 | H38 | 1.090513 |
| C14 | C16 | 1.328899 |
| C14 | H40 | 1.081734 |
| C16 | C18 | 1.495456 |
| C17 | H41 | 1.095102 |
| C17 | C20 | 1.465287 |
| C17 | C19 | 1.513705 |
| C19 | C22 | 1.388496 |
| C19 | C21 | 1.388161 |
| C21 | C23 | 1.388667 |
| C21 | H42 | 1.083433 |
| C22 | H43 | 1.082884 |
| C22 | C24 | 1.386588 |
| C23 | C25 | 1.387420 |
| C24 | H44 | 1.081905 |
| C24 | C25 | 1.386164 |
| C25 | H45 | 1.082597 |
| C26 | C27 | 1.387165 |
| C26 | C28 | 1.389833 |
| C27 | C29 | 1.387957 |
| C27 | H46 | 1.082836 |
| C28 | C30 | 1.387296 |
| C28 | H47 | 1.083203 |
| C29 | H48 | 1.082350 |
| C29 | C31 | 1.387832 |
| C30 | H49 | 1.082398 |
| C30 | C31 | 1.388756 |
| C31 | H50 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03187422Eh |
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 | -1928.18605496 | Eh |
| Nuclear Repulsion | 3183.93705652 | Eh |
| Electronic Energy | -5112.12311148 | Eh |
| One Electron Energy | -8974.15006121 | Eh |
| Two Electron Energy | 3862.02694973 | Eh |
| Potential Energy | -3849.80351845 | Eh |
| Kinetic Energy | 1921.61746349 | Eh |
| Virial Ratio | 2.00341826 | |
| Dispersion correction | -0.027395350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.66749 | -12.40408 | -0.73659 |
| y | -39.68290 | 38.88496 | -0.79794 |
| z | 30.51853 | -28.46206 | 2.05646 |
| μ [Debye] | 5.91115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18605496 | Eh |
| Final Single Point Energy | -1928.21345031 | |
| CPCM Dielectric | -0.03187422 | Eh |
| Nuclear Repulsion | 3183.93705652 | Eh |
| Dispersion correction | -0.027395350 | Eh |
Report data
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