GENERAL INFO
| Title: | Cyfluthrin_beta_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455516 |
| 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 | 1.721175 |
| Cl2 | C15 | 1.722660 |
| F3 | C23 | 1.335128 |
| O4 | C16 | 1.426763 |
| O4 | C14 | 1.343769 |
| O5 | C14 | 1.204400 |
| O6 | C24 | 1.371458 |
| O6 | C21 | 1.360297 |
| N7 | C18 | 1.148502 |
| C8 | C12 | 1.509830 |
| C8 | C11 | 1.509170 |
| C8 | C10 | 1.516222 |
| C8 | C9 | 1.499442 |
| C9 | C13 | 1.467420 |
| C9 | H30 | 1.084110 |
| C9 | C10 | 1.520180 |
| C10 | H31 | 1.084076 |
| C10 | C14 | 1.472229 |
| C11 | H32 | 1.091542 |
| C11 | H33 | 1.087273 |
| C11 | H34 | 1.091815 |
| C12 | H37 | 1.091370 |
| C12 | H36 | 1.091597 |
| C12 | H35 | 1.089354 |
| C13 | H38 | 1.083515 |
| C13 | C15 | 1.327190 |
| C16 | C18 | 1.464261 |
| C16 | C17 | 1.507172 |
| C16 | H39 | 1.094018 |
| C17 | C19 | 1.389995 |
| C17 | C20 | 1.389840 |
| C19 | H40 | 1.083057 |
| C19 | C21 | 1.383759 |
| C20 | H41 | 1.082942 |
| C20 | C22 | 1.385522 |
| C21 | C23 | 1.389623 |
| C22 | H42 | 1.082179 |
| C22 | C23 | 1.378262 |
| C24 | C26 | 1.388278 |
| C24 | C25 | 1.388516 |
| C25 | H43 | 1.083074 |
| C25 | C27 | 1.386024 |
| C26 | H44 | 1.083020 |
| C26 | C28 | 1.388665 |
| C27 | C29 | 1.389284 |
| C27 | H45 | 1.082366 |
| C28 | C29 | 1.386737 |
| C28 | H46 | 1.082558 |
| C29 | H47 | 1.081880 |
Solvation input
| CPCM Dielectric | -0.03132692Eh |
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 | -2149.93908356 | Eh |
| Nuclear Repulsion | 2872.84982346 | Eh |
| Electronic Energy | -5022.78890702 | Eh |
| One Electron Energy | -8658.62431009 | Eh |
| Two Electron Energy | 3635.83540307 | Eh |
| Potential Energy | -4293.39892163 | Eh |
| Kinetic Energy | 2143.45983807 | Eh |
| Virial Ratio | 2.00302280 | |
| Dispersion correction | -0.023487797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.07657 | -2.19219 | -1.11562 |
| y | -30.22347 | 28.76989 | -1.45357 |
| z | 7.46845 | -6.20152 | 1.26693 |
| μ [Debye] | 5.66232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93908356 | Eh |
| Final Single Point Energy | -2149.96257136 | |
| CPCM Dielectric | -0.03132692 | Eh |
| Nuclear Repulsion | 2872.84982346 | Eh |
| Dispersion correction | -0.023487797 | Eh |
Report data
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