GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456476 |
| 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 | 1.729206 |
| F2 | C18 | 1.337822 |
| F3 | C18 | 1.331910 |
| F4 | C18 | 1.337710 |
| O5 | C15 | 1.343028 |
| O5 | C17 | 1.427968 |
| O6 | C15 | 1.204231 |
| O7 | C23 | 1.364978 |
| O7 | C26 | 1.368294 |
| N8 | C20 | 1.148162 |
| C9 | C11 | 1.512671 |
| C9 | C13 | 1.509516 |
| C9 | C10 | 1.503023 |
| C9 | C12 | 1.509178 |
| C10 | C11 | 1.527155 |
| C10 | H32 | 1.083377 |
| C10 | C14 | 1.463167 |
| C11 | H33 | 1.083258 |
| C11 | C15 | 1.472654 |
| C12 | H34 | 1.091197 |
| C12 | H35 | 1.085763 |
| C12 | H36 | 1.091055 |
| C13 | H38 | 1.090314 |
| C13 | H39 | 1.091361 |
| C13 | H37 | 1.091416 |
| C14 | C16 | 1.329233 |
| C14 | H40 | 1.081439 |
| C16 | C18 | 1.496009 |
| C17 | C19 | 1.508634 |
| C17 | H41 | 1.093886 |
| C17 | C20 | 1.463915 |
| C19 | C22 | 1.391289 |
| C19 | C21 | 1.386961 |
| C21 | H42 | 1.082730 |
| C21 | C23 | 1.389007 |
| C22 | H43 | 1.083126 |
| C22 | C24 | 1.384910 |
| C23 | C25 | 1.385184 |
| C24 | H44 | 1.081575 |
| C24 | C25 | 1.387671 |
| C25 | H45 | 1.082651 |
| C26 | C28 | 1.388519 |
| C26 | C27 | 1.390259 |
| C27 | H46 | 1.082719 |
| C27 | C29 | 1.387937 |
| C28 | H47 | 1.082902 |
| C28 | C30 | 1.386660 |
| C29 | H48 | 1.082685 |
| C29 | C31 | 1.387788 |
| C30 | H49 | 1.082395 |
| C30 | C31 | 1.388225 |
| C31 | H50 | 1.081836 |
Solvation input
| CPCM Dielectric | -0.03077417Eh |
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 | -1928.18697732 | Eh |
| Nuclear Repulsion | 3186.75060624 | Eh |
| Electronic Energy | -5114.93758356 | Eh |
| One Electron Energy | -8979.99724975 | Eh |
| Two Electron Energy | 3865.05966619 | Eh |
| Potential Energy | -3849.80752727 | Eh |
| Kinetic Energy | 1921.62054995 | Eh |
| Virial Ratio | 2.00341713 | |
| Dispersion correction | -0.026674561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.50861 | -25.48627 | 0.02234 |
| y | -37.02118 | 35.16157 | -1.85960 |
| z | -12.10055 | 10.27982 | -1.82073 |
| μ [Debye] | 6.61537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18697732 | Eh |
| Final Single Point Energy | -1928.21365188 | |
| CPCM Dielectric | -0.03077417 | Eh |
| Nuclear Repulsion | 3186.75060624 | Eh |
| Dispersion correction | -0.026674561 | Eh |
Report data
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