GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF388_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456438 |
| 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 | 1.728882 |
| F2 | C18 | 1.337695 |
| F3 | C18 | 1.337790 |
| F4 | C18 | 1.332207 |
| O5 | C15 | 1.343137 |
| O5 | C17 | 1.420426 |
| O6 | C15 | 1.204743 |
| O7 | C23 | 1.361161 |
| O7 | C26 | 1.370981 |
| N8 | C20 | 1.148970 |
| C9 | C12 | 1.508061 |
| C9 | C13 | 1.510062 |
| C9 | C11 | 1.511968 |
| C9 | C10 | 1.502196 |
| C10 | C14 | 1.463069 |
| C10 | H32 | 1.083424 |
| C10 | C11 | 1.528980 |
| C11 | H33 | 1.083349 |
| C11 | C15 | 1.471789 |
| C12 | H34 | 1.091252 |
| C12 | H36 | 1.091062 |
| C12 | H35 | 1.085823 |
| C13 | H37 | 1.091297 |
| C13 | H39 | 1.091397 |
| C13 | H38 | 1.090387 |
| C14 | C16 | 1.328336 |
| C14 | H40 | 1.081467 |
| C16 | C18 | 1.495387 |
| C17 | C19 | 1.507361 |
| C17 | C20 | 1.470021 |
| C17 | H41 | 1.094429 |
| C19 | C22 | 1.386990 |
| C19 | C21 | 1.389414 |
| C21 | C23 | 1.386851 |
| C21 | H42 | 1.084066 |
| C22 | C24 | 1.387910 |
| C22 | H43 | 1.082353 |
| C23 | C25 | 1.392028 |
| C24 | H44 | 1.081929 |
| C24 | C25 | 1.384820 |
| C25 | H45 | 1.082270 |
| C26 | C28 | 1.389560 |
| C26 | C27 | 1.386379 |
| C27 | H46 | 1.082857 |
| C27 | C29 | 1.388224 |
| C28 | C30 | 1.387012 |
| C28 | H47 | 1.083125 |
| C29 | C31 | 1.387680 |
| C29 | H48 | 1.082379 |
| C30 | H49 | 1.082407 |
| C30 | C31 | 1.389018 |
| C31 | H50 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03379383Eh |
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 | -1928.18813346 | Eh |
| Nuclear Repulsion | 3025.04673146 | Eh |
| Electronic Energy | -4953.23486493 | Eh |
| One Electron Energy | -8657.49673250 | Eh |
| Two Electron Energy | 3704.26186757 | Eh |
| Potential Energy | -3849.80385586 | Eh |
| Kinetic Energy | 1921.61572240 | Eh |
| Virial Ratio | 2.00342025 | |
| Dispersion correction | -0.023376069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.55684 | -26.29906 | 1.25778 |
| y | -18.94492 | 18.95809 | 0.01317 |
| z | 47.78721 | -43.39204 | 4.39517 |
| μ [Debye] | 11.62013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18813346 | Eh |
| Final Single Point Energy | -1928.21150953 | |
| CPCM Dielectric | -0.03379383 | Eh |
| Nuclear Repulsion | 3025.04673146 | Eh |
| Dispersion correction | -0.023376069 | Eh |
Report data
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