GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF394_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456442 |
| 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 | 1.724132 |
| F2 | C18 | 1.333024 |
| F3 | C18 | 1.336621 |
| F4 | C18 | 1.336690 |
| O5 | C15 | 1.348049 |
| O5 | C17 | 1.419221 |
| O6 | C15 | 1.203144 |
| O7 | C23 | 1.362252 |
| O7 | C26 | 1.372063 |
| N8 | C20 | 1.148603 |
| C9 | C13 | 1.509328 |
| C9 | C12 | 1.508169 |
| C9 | C10 | 1.487105 |
| C9 | C11 | 1.522645 |
| C10 | C14 | 1.477562 |
| C10 | C11 | 1.520311 |
| C10 | H32 | 1.087224 |
| C11 | H33 | 1.083288 |
| C11 | C15 | 1.470278 |
| C12 | H34 | 1.091659 |
| C12 | H36 | 1.087452 |
| C12 | H35 | 1.091125 |
| C13 | H38 | 1.091316 |
| C13 | H39 | 1.091687 |
| C13 | H37 | 1.090739 |
| C14 | H40 | 1.083974 |
| C14 | C16 | 1.324555 |
| C16 | C18 | 1.496270 |
| C17 | C19 | 1.507768 |
| C17 | H41 | 1.093377 |
| C17 | C20 | 1.468811 |
| C19 | C22 | 1.387318 |
| C19 | C21 | 1.389944 |
| C21 | C23 | 1.387167 |
| C21 | H42 | 1.084052 |
| C22 | C24 | 1.387787 |
| C22 | H43 | 1.082481 |
| C23 | C25 | 1.391893 |
| C24 | H44 | 1.081948 |
| C24 | C25 | 1.384581 |
| C25 | H45 | 1.082564 |
| C26 | C28 | 1.386352 |
| C26 | C27 | 1.389137 |
| C27 | H46 | 1.083196 |
| C27 | C29 | 1.386985 |
| C28 | C30 | 1.388633 |
| C28 | H47 | 1.082833 |
| C29 | H48 | 1.082370 |
| C29 | C31 | 1.389076 |
| C30 | C31 | 1.387570 |
| C30 | H49 | 1.082415 |
| C31 | H50 | 1.082136 |
Solvation input
| CPCM Dielectric | -0.03449192Eh |
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 | -1928.18570863 | Eh |
| Nuclear Repulsion | 3101.32687137 | Eh |
| Electronic Energy | -5029.51258000 | Eh |
| One Electron Energy | -8811.01964485 | Eh |
| Two Electron Energy | 3781.50706485 | Eh |
| Potential Energy | -3849.80193432 | Eh |
| Kinetic Energy | 1921.61622569 | Eh |
| Virial Ratio | 2.00341873 | |
| Dispersion correction | -0.025129296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.42016 | -21.00088 | 1.41928 |
| y | -15.49834 | 16.19403 | 0.69569 |
| z | 47.38214 | -43.75878 | 3.62336 |
| μ [Debye] | 10.04802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18570863 | Eh |
| Final Single Point Energy | -1928.21083793 | |
| CPCM Dielectric | -0.03449192 | Eh |
| Nuclear Repulsion | 3101.32687137 | Eh |
| Dispersion correction | -0.025129296 | Eh |
Report data
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