GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456333 |
| 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 | 1.729460 |
| F2 | C18 | 1.337782 |
| F3 | C18 | 1.337626 |
| F4 | C18 | 1.332322 |
| O5 | C15 | 1.343467 |
| O5 | C17 | 1.421549 |
| O6 | C15 | 1.203593 |
| O7 | C26 | 1.370341 |
| O7 | C23 | 1.362518 |
| N8 | C20 | 1.148455 |
| C9 | C11 | 1.513817 |
| C9 | C13 | 1.509302 |
| C9 | C12 | 1.508260 |
| C9 | C10 | 1.504528 |
| C10 | C14 | 1.463742 |
| C10 | C11 | 1.523968 |
| C10 | H32 | 1.083517 |
| C11 | C15 | 1.473175 |
| C11 | H33 | 1.083590 |
| C12 | H36 | 1.086747 |
| C12 | H34 | 1.091355 |
| C12 | H35 | 1.091527 |
| C13 | H37 | 1.091610 |
| C13 | H38 | 1.090463 |
| C13 | H39 | 1.091488 |
| C14 | H40 | 1.080490 |
| C14 | C16 | 1.328686 |
| C16 | C18 | 1.495960 |
| C17 | C19 | 1.510653 |
| C17 | H41 | 1.095004 |
| C17 | C20 | 1.464692 |
| C19 | C21 | 1.390021 |
| C19 | C22 | 1.386236 |
| C21 | C23 | 1.387781 |
| C21 | H42 | 1.084033 |
| C22 | H43 | 1.082436 |
| C22 | C24 | 1.387637 |
| C23 | C25 | 1.390166 |
| C24 | H44 | 1.081920 |
| C24 | C25 | 1.384308 |
| C25 | H45 | 1.082752 |
| C26 | C28 | 1.387145 |
| C26 | C27 | 1.389737 |
| C27 | C29 | 1.387152 |
| C27 | H46 | 1.083190 |
| C28 | C30 | 1.387982 |
| C28 | H47 | 1.083033 |
| C29 | C31 | 1.388997 |
| C29 | H48 | 1.082471 |
| C30 | C31 | 1.387749 |
| C30 | H49 | 1.082561 |
| C31 | H50 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03117264Eh |
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 | -1928.18784318 | Eh |
| Nuclear Repulsion | 3124.57066152 | Eh |
| Electronic Energy | -5052.75850470 | Eh |
| One Electron Energy | -8856.10404974 | Eh |
| Two Electron Energy | 3803.34554504 | Eh |
| Potential Energy | -3849.80077550 | Eh |
| Kinetic Energy | 1921.61293232 | Eh |
| Virial Ratio | 2.00342156 | |
| Dispersion correction | -0.025080941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.06784 | -11.28761 | -0.21977 |
| y | -37.89460 | 37.56275 | -0.33185 |
| z | 37.85482 | -36.04890 | 1.80592 |
| μ [Debye] | 4.70044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18784318 | Eh |
| Final Single Point Energy | -1928.21292412 | |
| CPCM Dielectric | -0.03117264 | Eh |
| Nuclear Repulsion | 3124.57066152 | Eh |
| Dispersion correction | -0.025080941 | Eh |
Report data
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