GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456539 |
| 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 | 1.726455 |
| F2 | C18 | 1.338032 |
| F3 | C18 | 1.337829 |
| F4 | C18 | 1.331263 |
| O5 | C15 | 1.349238 |
| O5 | C17 | 1.413688 |
| O6 | C15 | 1.204892 |
| O7 | C23 | 1.364823 |
| O7 | C26 | 1.376990 |
| N8 | C20 | 1.150161 |
| C9 | C10 | 1.504848 |
| C9 | C12 | 1.508307 |
| C9 | C13 | 1.510077 |
| C9 | C11 | 1.506260 |
| C10 | H32 | 1.083520 |
| C10 | C14 | 1.463327 |
| C10 | C11 | 1.532120 |
| C11 | C15 | 1.469830 |
| C11 | H33 | 1.083045 |
| C12 | H34 | 1.085664 |
| C12 | H35 | 1.090834 |
| C12 | H36 | 1.090848 |
| C13 | H38 | 1.090257 |
| C13 | H39 | 1.091199 |
| C13 | H37 | 1.090872 |
| C14 | C16 | 1.328130 |
| C14 | H40 | 1.081748 |
| C16 | C18 | 1.495360 |
| C17 | H41 | 1.093568 |
| C17 | C19 | 1.518779 |
| C17 | C20 | 1.467857 |
| C19 | C21 | 1.390660 |
| C19 | C22 | 1.387532 |
| C21 | H42 | 1.081992 |
| C21 | C23 | 1.388471 |
| C22 | H43 | 1.082368 |
| C22 | C24 | 1.388039 |
| C23 | C25 | 1.389735 |
| C24 | H44 | 1.081604 |
| C24 | C25 | 1.383412 |
| C25 | H45 | 1.082386 |
| C26 | C28 | 1.385367 |
| C26 | C27 | 1.388790 |
| C27 | H46 | 1.082852 |
| C27 | C29 | 1.387031 |
| C28 | H47 | 1.080867 |
| C28 | C30 | 1.388507 |
| C29 | C31 | 1.389478 |
| C29 | H48 | 1.081878 |
| C30 | C31 | 1.387304 |
| C30 | H49 | 1.081799 |
| C31 | H50 | 1.081672 |
Solvation input
| CPCM Dielectric | -0.03868953Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17116676 | Eh |
| Nuclear Repulsion | 3398.69430963 | Eh |
| Electronic Energy | -5326.86547639 | Eh |
| One Electron Energy | -9404.67781049 | Eh |
| Two Electron Energy | 4077.81233410 | Eh |
| Potential Energy | -3849.77859981 | Eh |
| Kinetic Energy | 1921.60743305 | Eh |
| Virial Ratio | 2.00341575 | |
| Dispersion correction | -0.029969876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.65199 | -14.29956 | -0.64757 |
| y | 13.16683 | -13.04487 | 0.12196 |
| z | 23.40633 | -20.33691 | 3.06941 |
| μ [Debye] | 7.97959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17116676 | Eh |
| Final Single Point Energy | -1928.20113664 | |
| CPCM Dielectric | -0.03868953 | Eh |
| Nuclear Repulsion | 3398.69430963 | Eh |
| Dispersion correction | -0.029969876 | Eh |
Report data
This HTML file
