GENERAL INFO
| Title: | Cyfluthrin_beta_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455469 |
| 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 | 1.721354 |
| Cl2 | C15 | 1.719886 |
| F3 | C23 | 1.334293 |
| O4 | C14 | 1.343756 |
| O4 | C16 | 1.424339 |
| O5 | C14 | 1.204630 |
| O6 | C21 | 1.361901 |
| O6 | C24 | 1.372288 |
| N7 | C18 | 1.148637 |
| C8 | C11 | 1.508349 |
| C8 | C10 | 1.523524 |
| C8 | C12 | 1.509225 |
| C8 | C9 | 1.487680 |
| C9 | H30 | 1.087832 |
| C9 | C13 | 1.478985 |
| C9 | C10 | 1.515199 |
| C10 | H31 | 1.083918 |
| C10 | C14 | 1.468987 |
| C11 | H33 | 1.091662 |
| C11 | H32 | 1.091442 |
| C11 | H34 | 1.087401 |
| C12 | H36 | 1.091196 |
| C12 | H37 | 1.090696 |
| C12 | H35 | 1.091807 |
| C13 | H38 | 1.084343 |
| C13 | C15 | 1.325416 |
| C16 | C18 | 1.466843 |
| C16 | C17 | 1.509556 |
| C16 | H39 | 1.092566 |
| C17 | C19 | 1.387703 |
| C17 | C20 | 1.391613 |
| C19 | H40 | 1.082538 |
| C19 | C21 | 1.384640 |
| C20 | H41 | 1.082603 |
| C20 | C22 | 1.384850 |
| C21 | C23 | 1.386338 |
| C22 | H42 | 1.082199 |
| C22 | C23 | 1.380180 |
| C24 | C26 | 1.389520 |
| C24 | C25 | 1.388382 |
| C25 | H43 | 1.082798 |
| C25 | C27 | 1.386700 |
| C26 | H44 | 1.082475 |
| C26 | C28 | 1.388433 |
| C27 | H45 | 1.082389 |
| C27 | C29 | 1.388686 |
| C28 | H46 | 1.082633 |
| C28 | C29 | 1.387250 |
| C29 | H47 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.03331563Eh |
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 | -2149.93418135 | Eh |
| Nuclear Repulsion | 3127.93193892 | Eh |
| Electronic Energy | -5277.86612027 | Eh |
| One Electron Energy | -9169.85876728 | Eh |
| Two Electron Energy | 3891.99264701 | Eh |
| Potential Energy | -4293.41192733 | Eh |
| Kinetic Energy | 2143.47774598 | Eh |
| Virial Ratio | 2.00301213 | |
| Dispersion correction | -0.028565332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.76764 | 13.60555 | -1.16208 |
| y | 14.73473 | -13.10878 | 1.62594 |
| z | 21.78884 | -23.58916 | -1.80031 |
| μ [Debye] | 6.83704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93418135 | Eh |
| Final Single Point Energy | -2149.96274668 | |
| CPCM Dielectric | -0.03331563 | Eh |
| Nuclear Repulsion | 3127.93193892 | Eh |
| Dispersion correction | -0.028565332 | Eh |
Report data
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