GENERAL INFO
| Title: | Cyfluthrin_beta_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455498 |
| 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 | 1.720944 |
| Cl2 | C15 | 1.722380 |
| F3 | C23 | 1.335126 |
| O4 | C14 | 1.345642 |
| O4 | C16 | 1.415530 |
| O5 | C14 | 1.202923 |
| O6 | C24 | 1.370432 |
| O6 | C21 | 1.358745 |
| N7 | C18 | 1.148442 |
| C8 | C9 | 1.500238 |
| C8 | C12 | 1.510065 |
| C8 | C11 | 1.509115 |
| C8 | C10 | 1.516797 |
| C9 | C13 | 1.467720 |
| C9 | C10 | 1.518511 |
| C9 | H30 | 1.084144 |
| C10 | C14 | 1.471922 |
| C10 | H31 | 1.083914 |
| C11 | H34 | 1.087414 |
| C11 | H33 | 1.091487 |
| C11 | H32 | 1.091638 |
| C12 | H35 | 1.091601 |
| C12 | H37 | 1.089472 |
| C12 | H36 | 1.091360 |
| C13 | H38 | 1.083579 |
| C13 | C15 | 1.327101 |
| C16 | C18 | 1.465332 |
| C16 | H39 | 1.095463 |
| C16 | C17 | 1.512535 |
| C17 | C19 | 1.387026 |
| C17 | C20 | 1.389036 |
| C19 | H40 | 1.083975 |
| C19 | C21 | 1.385971 |
| C20 | H41 | 1.081914 |
| C20 | C22 | 1.385918 |
| C21 | C23 | 1.387256 |
| C22 | C23 | 1.379447 |
| C22 | H42 | 1.082199 |
| C24 | C25 | 1.388049 |
| C24 | C26 | 1.388916 |
| C25 | C27 | 1.386537 |
| C25 | H43 | 1.082903 |
| C26 | H44 | 1.082766 |
| C26 | C28 | 1.388263 |
| C27 | H45 | 1.082357 |
| C27 | C29 | 1.388527 |
| C28 | H46 | 1.082448 |
| C28 | C29 | 1.387586 |
| C29 | H47 | 1.081902 |
Solvation input
| CPCM Dielectric | -0.03346697Eh |
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 | -2149.93871422 | Eh |
| Nuclear Repulsion | 2833.04785634 | Eh |
| Electronic Energy | -4982.98657055 | Eh |
| One Electron Energy | -8579.03301906 | Eh |
| Two Electron Energy | 3596.04644850 | Eh |
| Potential Energy | -4293.40486002 | Eh |
| Kinetic Energy | 2143.46614580 | Eh |
| Virial Ratio | 2.00301967 | |
| Dispersion correction | -0.023399704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.00903 | -21.50376 | 0.50527 |
| y | -9.75387 | 10.80131 | 1.04744 |
| z | -2.19352 | 2.61516 | 0.42163 |
| μ [Debye] | 3.14424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93871422 | Eh |
| Final Single Point Energy | -2149.96211392 | |
| CPCM Dielectric | -0.03346697 | Eh |
| Nuclear Repulsion | 2833.04785634 | Eh |
| Dispersion correction | -0.023399704 | Eh |
Report data
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