GENERAL INFO
| Title: | Cyfluthrin_beta_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455580 |
| 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 | 1.721483 |
| Cl2 | C15 | 1.722713 |
| F3 | C23 | 1.335799 |
| O4 | C16 | 1.421273 |
| O4 | C14 | 1.343478 |
| O5 | C14 | 1.202901 |
| O6 | C21 | 1.356179 |
| O6 | C24 | 1.371976 |
| N7 | C18 | 1.148564 |
| C8 | C9 | 1.504911 |
| C8 | C12 | 1.508527 |
| C8 | C10 | 1.517720 |
| C8 | C11 | 1.508942 |
| C9 | C13 | 1.468513 |
| C9 | C10 | 1.509280 |
| C9 | H30 | 1.084225 |
| C10 | H31 | 1.084720 |
| C10 | C14 | 1.474148 |
| C11 | H32 | 1.088595 |
| C11 | H33 | 1.092210 |
| C11 | H34 | 1.091706 |
| C12 | H35 | 1.091338 |
| C12 | H36 | 1.089366 |
| C12 | H37 | 1.091866 |
| C13 | H38 | 1.083547 |
| C13 | C15 | 1.326837 |
| C16 | H39 | 1.094972 |
| C16 | C18 | 1.464505 |
| C16 | C17 | 1.510751 |
| C17 | C20 | 1.389510 |
| C17 | C19 | 1.387064 |
| C19 | H40 | 1.083504 |
| C19 | C21 | 1.386968 |
| C20 | C22 | 1.385712 |
| C20 | H41 | 1.082496 |
| C21 | C23 | 1.388696 |
| C22 | H42 | 1.082288 |
| C22 | C23 | 1.378647 |
| C24 | C25 | 1.389215 |
| C24 | C26 | 1.386726 |
| C25 | H43 | 1.083213 |
| C25 | C27 | 1.387608 |
| C26 | H44 | 1.082985 |
| C26 | C28 | 1.387521 |
| C27 | C29 | 1.388818 |
| C27 | H45 | 1.082579 |
| C28 | C29 | 1.388221 |
| C28 | H46 | 1.082436 |
| C29 | H47 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03314572Eh |
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 | -2149.93884562 | Eh |
| Nuclear Repulsion | 2901.65431577 | Eh |
| Electronic Energy | -5051.59316139 | Eh |
| One Electron Energy | -8716.20473348 | Eh |
| Two Electron Energy | 3664.61157209 | Eh |
| Potential Energy | -4293.40028242 | Eh |
| Kinetic Energy | 2143.46143679 | Eh |
| Virial Ratio | 2.00302194 | |
| Dispersion correction | -0.024576726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.62101 | -15.30762 | -0.68662 |
| y | -8.85467 | 9.04095 | 0.18627 |
| z | 4.66572 | -3.77811 | 0.88761 |
| μ [Debye] | 2.89139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93884562 | Eh |
| Final Single Point Energy | -2149.96342235 | |
| CPCM Dielectric | -0.03314572 | Eh |
| Nuclear Repulsion | 2901.65431577 | Eh |
| Dispersion correction | -0.024576726 | Eh |
Report data
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