GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456463 |
| 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 | 1.726901 |
| F2 | C18 | 1.334695 |
| F3 | C18 | 1.333226 |
| F4 | C18 | 1.339863 |
| O5 | C15 | 1.339142 |
| O5 | C17 | 1.420045 |
| O6 | C15 | 1.204279 |
| O7 | C23 | 1.363361 |
| O7 | C26 | 1.371372 |
| N8 | C20 | 1.148089 |
| C9 | C10 | 1.505467 |
| C9 | C12 | 1.510181 |
| C9 | C13 | 1.510421 |
| C9 | C11 | 1.513227 |
| C10 | H32 | 1.084038 |
| C10 | C14 | 1.466674 |
| C10 | C11 | 1.526455 |
| C11 | C15 | 1.474767 |
| C11 | H33 | 1.083579 |
| C12 | H34 | 1.091377 |
| C12 | H35 | 1.091383 |
| C12 | H36 | 1.086208 |
| C13 | H39 | 1.090338 |
| C13 | H37 | 1.091745 |
| C13 | H38 | 1.091421 |
| C14 | C16 | 1.329597 |
| C14 | H40 | 1.081549 |
| C16 | C18 | 1.499298 |
| C17 | C20 | 1.464508 |
| C17 | H41 | 1.095377 |
| C17 | C19 | 1.512832 |
| C19 | C22 | 1.387575 |
| C19 | C21 | 1.385956 |
| C21 | C23 | 1.386760 |
| C21 | H42 | 1.082683 |
| C22 | H43 | 1.082776 |
| C22 | C24 | 1.387309 |
| C23 | C25 | 1.387567 |
| C24 | C25 | 1.386567 |
| C24 | H44 | 1.081968 |
| C25 | H45 | 1.082716 |
| C26 | C28 | 1.391275 |
| C26 | C27 | 1.386943 |
| C27 | H46 | 1.083033 |
| C27 | C29 | 1.387957 |
| C28 | H47 | 1.083004 |
| C28 | C30 | 1.387530 |
| C29 | H48 | 1.082173 |
| C29 | C31 | 1.387297 |
| C30 | H49 | 1.082558 |
| C30 | C31 | 1.388441 |
| C31 | H50 | 1.081570 |
Solvation input
| CPCM Dielectric | -0.03419411Eh |
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 | -1928.18175833 | Eh |
| Nuclear Repulsion | 3457.17195441 | Eh |
| Electronic Energy | -5385.35371274 | Eh |
| One Electron Energy | -9521.03983253 | Eh |
| Two Electron Energy | 4135.68611978 | Eh |
| Potential Energy | -3849.78927516 | Eh |
| Kinetic Energy | 1921.60751682 | Eh |
| Virial Ratio | 2.00342122 | |
| Dispersion correction | -0.033564072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.77310 | -16.69786 | 0.07524 |
| y | 13.84436 | -12.57809 | 1.26627 |
| z | 21.96619 | -19.95275 | 2.01344 |
| μ [Debye] | 6.04876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18175833 | Eh |
| Final Single Point Energy | -1928.21532241 | |
| CPCM Dielectric | -0.03419411 | Eh |
| Nuclear Repulsion | 3457.17195441 | Eh |
| Dispersion correction | -0.033564072 | Eh |
Report data
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