GENERAL INFO
| Title: | Cyfluthrin_beta_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455529 |
| 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 | 1.719058 |
| Cl2 | C15 | 1.718652 |
| F3 | C23 | 1.335623 |
| O4 | C16 | 1.416246 |
| O4 | C14 | 1.347443 |
| O5 | C14 | 1.203655 |
| O6 | C24 | 1.369602 |
| O6 | C21 | 1.360908 |
| N7 | C18 | 1.148534 |
| C8 | C11 | 1.507930 |
| C8 | C12 | 1.508988 |
| C8 | C10 | 1.523855 |
| C8 | C9 | 1.486961 |
| C9 | C13 | 1.478942 |
| C9 | H30 | 1.087412 |
| C9 | C10 | 1.516884 |
| C10 | H31 | 1.083942 |
| C10 | C14 | 1.468287 |
| C11 | H33 | 1.091524 |
| C11 | H34 | 1.091742 |
| C11 | H32 | 1.087736 |
| C12 | H37 | 1.091482 |
| C12 | H35 | 1.090581 |
| C12 | H36 | 1.091923 |
| C13 | H38 | 1.084129 |
| C13 | C15 | 1.325794 |
| C16 | C18 | 1.467249 |
| C16 | H39 | 1.093525 |
| C16 | C17 | 1.514448 |
| C17 | C20 | 1.390500 |
| C17 | C19 | 1.387597 |
| C19 | H40 | 1.083320 |
| C19 | C21 | 1.384480 |
| C20 | H41 | 1.082006 |
| C20 | C22 | 1.385614 |
| C21 | C23 | 1.387184 |
| C22 | H42 | 1.082359 |
| C22 | C23 | 1.378351 |
| C24 | C26 | 1.389361 |
| C24 | C25 | 1.387983 |
| C25 | H43 | 1.083004 |
| C25 | C27 | 1.389462 |
| C26 | H44 | 1.083023 |
| C26 | C28 | 1.385540 |
| C27 | H45 | 1.082470 |
| C27 | C29 | 1.386741 |
| C28 | H46 | 1.082512 |
| C28 | C29 | 1.389396 |
| C29 | H47 | 1.081947 |
Solvation input
| CPCM Dielectric | -0.03314992Eh |
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 | -2149.93553451 | Eh |
| Nuclear Repulsion | 3011.29493141 | Eh |
| Electronic Energy | -5161.23046592 | Eh |
| One Electron Energy | -8936.55727070 | Eh |
| Two Electron Energy | 3775.32680478 | Eh |
| Potential Energy | -4293.41127636 | Eh |
| Kinetic Energy | 2143.47574185 | Eh |
| Virial Ratio | 2.00301370 | |
| Dispersion correction | -0.026064464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.12659 | -1.29175 | -1.41834 |
| y | 9.45597 | -7.68912 | 1.76685 |
| z | 23.55424 | -24.95422 | -1.39998 |
| μ [Debye] | 6.76967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93553451 | Eh |
| Final Single Point Energy | -2149.96159897 | |
| CPCM Dielectric | -0.03314992 | Eh |
| Nuclear Repulsion | 3011.29493141 | Eh |
| Dispersion correction | -0.026064464 | Eh |
Report data
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