GENERAL INFO
| Title: | Cyfluthrin_beta_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455508 |
| 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 | 1.721334 |
| Cl2 | C15 | 1.722872 |
| F3 | C23 | 1.335815 |
| O4 | C16 | 1.428781 |
| O4 | C14 | 1.344244 |
| O5 | C14 | 1.203773 |
| O6 | C24 | 1.374513 |
| O6 | C21 | 1.353221 |
| N7 | C18 | 1.148474 |
| C8 | C9 | 1.501596 |
| C8 | C11 | 1.508941 |
| C8 | C12 | 1.509314 |
| C8 | C10 | 1.518664 |
| C9 | C13 | 1.468755 |
| C9 | H30 | 1.084206 |
| C9 | C10 | 1.515160 |
| C10 | H31 | 1.084046 |
| C10 | C14 | 1.472700 |
| C11 | H32 | 1.091575 |
| C11 | H33 | 1.087462 |
| C11 | H34 | 1.091863 |
| C12 | H35 | 1.091362 |
| C12 | H36 | 1.089176 |
| C12 | H37 | 1.091618 |
| C13 | H38 | 1.083587 |
| C13 | C15 | 1.327054 |
| C16 | C17 | 1.507228 |
| C16 | C18 | 1.463623 |
| C16 | H39 | 1.093630 |
| C17 | C19 | 1.392248 |
| C17 | C20 | 1.387654 |
| C19 | H40 | 1.083699 |
| C19 | C21 | 1.385749 |
| C20 | H41 | 1.081468 |
| C20 | C22 | 1.386849 |
| C21 | C23 | 1.392483 |
| C22 | C23 | 1.375243 |
| C22 | H42 | 1.082243 |
| C24 | C25 | 1.385567 |
| C24 | C26 | 1.388145 |
| C25 | H43 | 1.082816 |
| C25 | C27 | 1.388362 |
| C26 | H44 | 1.083160 |
| C26 | C28 | 1.387085 |
| C27 | H45 | 1.082340 |
| C27 | C29 | 1.387484 |
| C28 | C29 | 1.389034 |
| C28 | H46 | 1.082273 |
| C29 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03075041Eh |
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 | -2149.93874030 | Eh |
| Nuclear Repulsion | 2866.74962691 | Eh |
| Electronic Energy | -5016.68836721 | Eh |
| One Electron Energy | -8646.38773116 | Eh |
| Two Electron Energy | 3629.69936395 | Eh |
| Potential Energy | -4293.39311852 | Eh |
| Kinetic Energy | 2143.45437822 | Eh |
| Virial Ratio | 2.00302519 | |
| Dispersion correction | -0.023458992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.88678 | -7.44804 | -0.56126 |
| y | -20.68352 | 20.41438 | -0.26914 |
| z | -13.84725 | 12.28314 | -1.56411 |
| μ [Debye] | 4.27890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9387403 | Eh |
| Final Single Point Energy | -2149.96219929 | |
| CPCM Dielectric | -0.03075041 | Eh |
| Nuclear Repulsion | 2866.74962691 | Eh |
| Dispersion correction | -0.023458992 | Eh |
Report data
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