GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456313 |
| 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 | 1.726684 |
| F2 | C18 | 1.333218 |
| F3 | C18 | 1.337166 |
| F4 | C18 | 1.336643 |
| O5 | C15 | 1.337186 |
| O5 | C17 | 1.421689 |
| O6 | C15 | 1.205248 |
| O7 | C23 | 1.358660 |
| O7 | C26 | 1.373330 |
| N8 | C20 | 1.148537 |
| C9 | C12 | 1.508786 |
| C9 | C13 | 1.509734 |
| C9 | C10 | 1.494079 |
| C9 | C11 | 1.519796 |
| C10 | C14 | 1.473611 |
| C10 | H32 | 1.085718 |
| C10 | C11 | 1.524337 |
| C11 | C15 | 1.472730 |
| C11 | H33 | 1.083635 |
| C12 | H35 | 1.091506 |
| C12 | H36 | 1.091032 |
| C12 | H34 | 1.087037 |
| C13 | H37 | 1.090475 |
| C13 | H39 | 1.091608 |
| C13 | H38 | 1.091382 |
| C14 | H40 | 1.082772 |
| C14 | C16 | 1.326581 |
| C16 | C18 | 1.495624 |
| C17 | C19 | 1.506480 |
| C17 | H41 | 1.094218 |
| C17 | C20 | 1.469008 |
| C19 | C21 | 1.387839 |
| C19 | C22 | 1.388256 |
| C21 | H42 | 1.084485 |
| C21 | C23 | 1.388696 |
| C22 | H43 | 1.082326 |
| C22 | C24 | 1.386794 |
| C23 | C25 | 1.391316 |
| C24 | C25 | 1.386436 |
| C24 | H44 | 1.081993 |
| C25 | H45 | 1.082096 |
| C26 | C28 | 1.388111 |
| C26 | C27 | 1.385582 |
| C27 | H46 | 1.082771 |
| C27 | C29 | 1.388722 |
| C28 | H47 | 1.083115 |
| C28 | C30 | 1.387188 |
| C29 | H48 | 1.082415 |
| C29 | C31 | 1.387596 |
| C30 | C31 | 1.389348 |
| C30 | H49 | 1.082279 |
| C31 | H50 | 1.082276 |
Solvation input
| CPCM Dielectric | -0.03456905Eh |
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 | -1928.18457321 | Eh |
| Nuclear Repulsion | 3334.21346942 | Eh |
| Electronic Energy | -5262.39804263 | Eh |
| One Electron Energy | -9275.34215528 | Eh |
| Two Electron Energy | 4012.94411265 | Eh |
| Potential Energy | -3849.80767062 | Eh |
| Kinetic Energy | 1921.62309741 | Eh |
| Virial Ratio | 2.00341455 | |
| Dispersion correction | -0.029289234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.77014 | -3.87989 | -2.10975 |
| y | -3.37205 | 2.79907 | -0.57298 |
| z | -27.15874 | 27.65192 | 0.49318 |
| μ [Debye] | 5.69646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18457321 | Eh |
| Final Single Point Energy | -1928.21386244 | |
| CPCM Dielectric | -0.03456905 | Eh |
| Nuclear Repulsion | 3334.21346942 | Eh |
| Dispersion correction | -0.029289234 | Eh |
Report data
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