GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456422 |
| 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 | 1.729421 |
| F2 | C18 | 1.338020 |
| F3 | C18 | 1.331954 |
| F4 | C18 | 1.337525 |
| O5 | C15 | 1.344458 |
| O5 | C17 | 1.421772 |
| O6 | C15 | 1.204260 |
| O7 | C26 | 1.370512 |
| O7 | C23 | 1.360664 |
| N8 | C20 | 1.148777 |
| C9 | C12 | 1.508557 |
| C9 | C13 | 1.509182 |
| C9 | C10 | 1.504747 |
| C9 | C11 | 1.514525 |
| C10 | C11 | 1.523144 |
| C10 | H32 | 1.083528 |
| C10 | C14 | 1.464222 |
| C11 | H33 | 1.083466 |
| C11 | C15 | 1.472877 |
| C12 | H36 | 1.086604 |
| C12 | H34 | 1.091314 |
| C12 | H35 | 1.091396 |
| C13 | H38 | 1.090422 |
| C13 | H37 | 1.091534 |
| C13 | H39 | 1.091590 |
| C14 | H40 | 1.081063 |
| C14 | C16 | 1.328904 |
| C16 | C18 | 1.495705 |
| C17 | C20 | 1.468931 |
| C17 | H41 | 1.094506 |
| C17 | C19 | 1.507356 |
| C19 | C22 | 1.386423 |
| C19 | C21 | 1.391269 |
| C21 | C23 | 1.387225 |
| C21 | H42 | 1.083816 |
| C22 | C24 | 1.388685 |
| C22 | H43 | 1.082387 |
| C23 | C25 | 1.391490 |
| C24 | H44 | 1.081921 |
| C24 | C25 | 1.382898 |
| C25 | H45 | 1.082844 |
| C26 | C28 | 1.389385 |
| C26 | C27 | 1.386544 |
| C27 | H46 | 1.082865 |
| C27 | C29 | 1.388000 |
| C28 | H47 | 1.083007 |
| C28 | C30 | 1.387021 |
| C29 | H48 | 1.082319 |
| C29 | C31 | 1.387540 |
| C30 | C31 | 1.388983 |
| C30 | H49 | 1.082330 |
| C31 | H50 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03387634Eh |
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 | -1928.18850501 | Eh |
| Nuclear Repulsion | 3085.48746012 | Eh |
| Electronic Energy | -5013.67596513 | Eh |
| One Electron Energy | -8778.05124931 | Eh |
| Two Electron Energy | 3764.37528418 | Eh |
| Potential Energy | -3849.79275963 | Eh |
| Kinetic Energy | 1921.60425462 | Eh |
| Virial Ratio | 2.00342643 | |
| Dispersion correction | -0.023824114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.82372 | -28.58696 | 1.23676 |
| y | -13.98462 | 14.80030 | 0.81568 |
| z | 38.06117 | -34.44455 | 3.61662 |
| μ [Debye] | 9.93411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18850501 | Eh |
| Final Single Point Energy | -1928.21232912 | |
| CPCM Dielectric | -0.03387634 | Eh |
| Nuclear Repulsion | 3085.48746012 | Eh |
| Dispersion correction | -0.023824114 | Eh |
Report data
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