GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456365 |
| 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 | 1.727846 |
| F2 | C18 | 1.332040 |
| F3 | C18 | 1.337098 |
| F4 | C18 | 1.337287 |
| O5 | C17 | 1.422506 |
| O5 | C15 | 1.337201 |
| O6 | C15 | 1.204540 |
| O7 | C26 | 1.370903 |
| O7 | C23 | 1.359980 |
| N8 | C20 | 1.148700 |
| C9 | C12 | 1.508546 |
| C9 | C13 | 1.508840 |
| C9 | C10 | 1.497394 |
| C9 | C11 | 1.515938 |
| C10 | H32 | 1.085610 |
| C10 | C14 | 1.472481 |
| C10 | C11 | 1.520328 |
| C11 | C15 | 1.474396 |
| C11 | H33 | 1.084181 |
| C12 | H35 | 1.088658 |
| C12 | H36 | 1.091658 |
| C12 | H34 | 1.091252 |
| C13 | H39 | 1.090622 |
| C13 | H38 | 1.091868 |
| C13 | H37 | 1.091662 |
| C14 | H40 | 1.083108 |
| C14 | C16 | 1.326318 |
| C16 | C18 | 1.493566 |
| C17 | C19 | 1.505651 |
| C17 | H41 | 1.094220 |
| C17 | C20 | 1.468438 |
| C19 | C22 | 1.387975 |
| C19 | C21 | 1.388164 |
| C21 | C23 | 1.387156 |
| C21 | H42 | 1.084574 |
| C22 | C24 | 1.387361 |
| C22 | H43 | 1.082441 |
| C23 | C25 | 1.391805 |
| C24 | H44 | 1.082146 |
| C24 | C25 | 1.385558 |
| C25 | H45 | 1.082270 |
| C26 | C28 | 1.386830 |
| C26 | C27 | 1.389898 |
| C27 | C29 | 1.387312 |
| C27 | H46 | 1.083483 |
| C28 | C30 | 1.388138 |
| C28 | H47 | 1.083512 |
| C29 | H48 | 1.083034 |
| C29 | C31 | 1.389521 |
| C30 | H49 | 1.082676 |
| C30 | C31 | 1.388441 |
| C31 | H50 | 1.082104 |
Solvation input
| CPCM Dielectric | -0.03506515Eh |
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 | -1928.18497505 | Eh |
| Nuclear Repulsion | 3323.45716060 | Eh |
| Electronic Energy | -5251.64213566 | Eh |
| One Electron Energy | -9254.25719710 | Eh |
| Two Electron Energy | 4002.61506144 | Eh |
| Potential Energy | -3849.80157411 | Eh |
| Kinetic Energy | 1921.61659906 | Eh |
| Virial Ratio | 2.00341815 | |
| Dispersion correction | -0.028841043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.83048 | -12.20930 | -1.37882 |
| y | -1.25724 | 1.02573 | -0.23151 |
| z | -21.97479 | 22.56827 | 0.59348 |
| μ [Debye] | 3.86066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18497505 | Eh |
| Final Single Point Energy | -1928.2138161 | |
| CPCM Dielectric | -0.03506515 | Eh |
| Nuclear Repulsion | 3323.4571606 | Eh |
| Dispersion correction | -0.028841043 | Eh |
Report data
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