GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456405 |
| 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 | 1.726181 |
| F2 | C18 | 1.334708 |
| F3 | C18 | 1.331335 |
| F4 | C18 | 1.338661 |
| O5 | C15 | 1.339950 |
| O5 | C17 | 1.418724 |
| O6 | C15 | 1.203887 |
| O7 | C26 | 1.372057 |
| O7 | C23 | 1.363599 |
| N8 | C20 | 1.148168 |
| C9 | C13 | 1.510196 |
| C9 | C12 | 1.509758 |
| C9 | C10 | 1.505726 |
| C9 | C11 | 1.512649 |
| C10 | C14 | 1.465240 |
| C10 | H32 | 1.083633 |
| C10 | C11 | 1.526604 |
| C11 | C15 | 1.475434 |
| C11 | H33 | 1.083716 |
| C12 | H34 | 1.091210 |
| C12 | H35 | 1.091222 |
| C12 | H36 | 1.085946 |
| C13 | H37 | 1.090365 |
| C13 | H38 | 1.091624 |
| C13 | H39 | 1.091477 |
| C14 | C16 | 1.329157 |
| C14 | H40 | 1.081120 |
| C16 | C18 | 1.496424 |
| C17 | C20 | 1.464292 |
| C17 | H41 | 1.095376 |
| C17 | C19 | 1.514505 |
| C19 | C22 | 1.388365 |
| C19 | C21 | 1.384581 |
| C21 | H42 | 1.082041 |
| C21 | C23 | 1.387767 |
| C22 | H43 | 1.082796 |
| C22 | C24 | 1.386813 |
| C23 | C25 | 1.386851 |
| C24 | C25 | 1.387131 |
| C24 | H44 | 1.081813 |
| C25 | H45 | 1.082517 |
| C26 | C28 | 1.390578 |
| C26 | C27 | 1.386260 |
| C27 | H46 | 1.082552 |
| C27 | C29 | 1.387842 |
| C28 | H47 | 1.082930 |
| C28 | C30 | 1.387009 |
| C29 | H48 | 1.081490 |
| C29 | C31 | 1.386752 |
| C30 | C31 | 1.388164 |
| C30 | H49 | 1.082451 |
| C31 | H50 | 1.081426 |
Solvation input
| CPCM Dielectric | -0.03364391Eh |
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 | -1928.18209231 | Eh |
| Nuclear Repulsion | 3461.15783890 | Eh |
| Electronic Energy | -5389.33993121 | Eh |
| One Electron Energy | -9528.93247944 | Eh |
| Two Electron Energy | 4139.59254824 | Eh |
| Potential Energy | -3849.81855511 | Eh |
| Kinetic Energy | 1921.63646280 | Eh |
| Virial Ratio | 2.00340628 | |
| Dispersion correction | -0.033646610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.16801 | -16.18747 | -0.01946 |
| y | 14.01061 | -12.81397 | 1.19664 |
| z | 22.94431 | -20.91955 | 2.02476 |
| μ [Debye] | 5.97835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18209231 | Eh |
| Final Single Point Energy | -1928.21573892 | |
| CPCM Dielectric | -0.03364391 | Eh |
| Nuclear Repulsion | 3461.1578389 | Eh |
| Dispersion correction | -0.033646610 | Eh |
Report data
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