GENERAL INFO
| Title: | Cyfluthrin_beta_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455500 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721769 |
| Cl2 | C15 | 1.722635 |
| F3 | C23 | 1.334815 |
| O4 | C16 | 1.422814 |
| O4 | C14 | 1.343500 |
| O5 | C14 | 1.203661 |
| O6 | C24 | 1.372179 |
| O6 | C21 | 1.360316 |
| N7 | C18 | 1.148363 |
| C8 | C12 | 1.509727 |
| C8 | C11 | 1.509018 |
| C8 | C10 | 1.518129 |
| C8 | C9 | 1.501139 |
| C9 | H30 | 1.084097 |
| C9 | C13 | 1.468348 |
| C9 | C10 | 1.516244 |
| C10 | H31 | 1.084265 |
| C10 | C14 | 1.472628 |
| C11 | H32 | 1.091374 |
| C11 | H34 | 1.091861 |
| C11 | H33 | 1.087397 |
| C12 | H36 | 1.089225 |
| C12 | H37 | 1.091626 |
| C12 | H35 | 1.091216 |
| C13 | H38 | 1.083592 |
| C13 | C15 | 1.326984 |
| C16 | C17 | 1.509229 |
| C16 | H39 | 1.094326 |
| C16 | C18 | 1.464490 |
| C17 | C20 | 1.389550 |
| C17 | C19 | 1.388291 |
| C19 | H40 | 1.083321 |
| C19 | C21 | 1.384685 |
| C20 | H41 | 1.083044 |
| C20 | C22 | 1.384646 |
| C21 | C23 | 1.389129 |
| C22 | H42 | 1.082134 |
| C22 | C23 | 1.378539 |
| C24 | C25 | 1.387831 |
| C24 | C26 | 1.388585 |
| C25 | H43 | 1.083050 |
| C25 | C27 | 1.388867 |
| C26 | H44 | 1.082868 |
| C26 | C28 | 1.385994 |
| C27 | H45 | 1.082441 |
| C27 | C29 | 1.387094 |
| C28 | H46 | 1.082424 |
| C28 | C29 | 1.389078 |
| C29 | H47 | 1.081922 |
Solvation input
| CPCM Dielectric | -0.03232333Eh |
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 | -2149.93950178 | Eh |
| Nuclear Repulsion | 2868.92160048 | Eh |
| Electronic Energy | -5018.86110226 | Eh |
| One Electron Energy | -8650.80726325 | Eh |
| Two Electron Energy | 3631.94616099 | Eh |
| Potential Energy | -4293.40473598 | Eh |
| Kinetic Energy | 2143.46523420 | Eh |
| Virial Ratio | 2.00302047 | |
| Dispersion correction | -0.023637345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.42240 | -7.46609 | -1.04368 |
| y | -25.89101 | 24.89855 | -0.99246 |
| z | 10.21905 | -8.75740 | 1.46164 |
| μ [Debye] | 5.21574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93950178 | Eh |
| Final Single Point Energy | -2149.96313912 | |
| CPCM Dielectric | -0.03232333 | Eh |
| Nuclear Repulsion | 2868.92160048 | Eh |
| Dispersion correction | -0.023637345 | Eh |
Report data
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