GENERAL INFO
| Title: | Cyfluthrin_beta_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455546 |
| 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 | 1.721311 |
| Cl2 | C15 | 1.722784 |
| F3 | C23 | 1.334594 |
| O4 | C14 | 1.344345 |
| O4 | C16 | 1.427334 |
| O5 | C14 | 1.204004 |
| O6 | C21 | 1.357888 |
| O6 | C24 | 1.372672 |
| N7 | C18 | 1.148151 |
| C8 | C10 | 1.518478 |
| C8 | C12 | 1.509861 |
| C8 | C9 | 1.500428 |
| C8 | C11 | 1.509572 |
| C9 | C10 | 1.517730 |
| C9 | H30 | 1.084171 |
| C9 | C13 | 1.468005 |
| C10 | C14 | 1.472068 |
| C10 | H31 | 1.084133 |
| C11 | H33 | 1.087055 |
| C11 | H34 | 1.091845 |
| C11 | H32 | 1.091641 |
| C12 | H35 | 1.089257 |
| C12 | H36 | 1.091653 |
| C12 | H37 | 1.091296 |
| C13 | H38 | 1.083555 |
| C13 | C15 | 1.326946 |
| C16 | C17 | 1.506609 |
| C16 | H39 | 1.093987 |
| C16 | C18 | 1.463454 |
| C17 | C20 | 1.390142 |
| C17 | C19 | 1.387965 |
| C19 | H40 | 1.082908 |
| C19 | C21 | 1.386629 |
| C20 | H41 | 1.082875 |
| C20 | C22 | 1.383912 |
| C21 | C23 | 1.387887 |
| C22 | H42 | 1.081999 |
| C22 | C23 | 1.379199 |
| C24 | C26 | 1.386881 |
| C24 | C25 | 1.389080 |
| C25 | H43 | 1.082832 |
| C25 | C27 | 1.387447 |
| C26 | H44 | 1.082747 |
| C26 | C28 | 1.387461 |
| C27 | C29 | 1.388089 |
| C27 | H45 | 1.082630 |
| C28 | H46 | 1.082340 |
| C28 | C29 | 1.388081 |
| C29 | H47 | 1.081930 |
Solvation input
| CPCM Dielectric | -0.03167720Eh |
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 | -2149.93861900 | Eh |
| Nuclear Repulsion | 2939.62740496 | Eh |
| Electronic Energy | -5089.56602396 | Eh |
| One Electron Energy | -8791.94360965 | Eh |
| Two Electron Energy | 3702.37758569 | Eh |
| Potential Energy | -4293.41005713 | Eh |
| Kinetic Energy | 2143.47143813 | Eh |
| Virial Ratio | 2.00301715 | |
| Dispersion correction | -0.025516521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.11552 | -6.07258 | -0.95707 |
| y | -20.90338 | 20.01456 | -0.88882 |
| z | 6.79686 | -5.57793 | 1.21893 |
| μ [Debye] | 4.54105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.938619 | Eh |
| Final Single Point Energy | -2149.96413552 | |
| CPCM Dielectric | -0.0316772 | Eh |
| Nuclear Repulsion | 2939.62740496 | Eh |
| Dispersion correction | -0.025516521 | Eh |
Report data
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