GENERAL INFO
| Title: | Cyfluthrin_beta_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455588 |
| 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 | 1.721794 |
| Cl2 | C15 | 1.723262 |
| F3 | C23 | 1.335207 |
| O4 | C14 | 1.343798 |
| O4 | C16 | 1.421321 |
| O5 | C14 | 1.202922 |
| O6 | C24 | 1.371200 |
| O6 | C21 | 1.360385 |
| N7 | C18 | 1.148262 |
| C8 | C9 | 1.503406 |
| C8 | C10 | 1.518146 |
| C8 | C12 | 1.509706 |
| C8 | C11 | 1.509531 |
| C9 | H30 | 1.084188 |
| C9 | C13 | 1.467279 |
| C9 | C10 | 1.511758 |
| C10 | C14 | 1.472096 |
| C10 | H31 | 1.084325 |
| C11 | H32 | 1.092439 |
| C11 | H34 | 1.088618 |
| C11 | H33 | 1.092228 |
| C12 | H37 | 1.091616 |
| C12 | H35 | 1.089207 |
| C12 | H36 | 1.091946 |
| C13 | H38 | 1.083453 |
| C13 | C15 | 1.326802 |
| C16 | C18 | 1.465870 |
| C16 | H39 | 1.095090 |
| C16 | C17 | 1.509556 |
| C17 | C19 | 1.391394 |
| C17 | C20 | 1.385815 |
| C19 | H40 | 1.083901 |
| C19 | C21 | 1.381874 |
| C20 | C22 | 1.387546 |
| C20 | H41 | 1.082203 |
| C21 | C23 | 1.391845 |
| C22 | C23 | 1.376758 |
| C22 | H42 | 1.082257 |
| C24 | C25 | 1.388091 |
| C24 | C26 | 1.388018 |
| C25 | C27 | 1.385911 |
| C25 | H43 | 1.082734 |
| C26 | C28 | 1.388543 |
| C26 | H44 | 1.082993 |
| C27 | C29 | 1.388857 |
| C27 | H45 | 1.082327 |
| C28 | C29 | 1.387225 |
| C28 | H46 | 1.082459 |
| C29 | H47 | 1.081780 |
Solvation input
| CPCM Dielectric | -0.03267441Eh |
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 | -2149.93946913 | Eh |
| Nuclear Repulsion | 2878.44870805 | Eh |
| Electronic Energy | -5028.38817719 | Eh |
| One Electron Energy | -8670.07595151 | Eh |
| Two Electron Energy | 3641.68777432 | Eh |
| Potential Energy | -4293.40783514 | Eh |
| Kinetic Energy | 2143.46836601 | Eh |
| Virial Ratio | 2.00301899 | |
| Dispersion correction | -0.024257134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.08865 | -6.43260 | -0.34395 |
| y | -33.03726 | 32.37139 | -0.66587 |
| z | -0.85488 | 0.27820 | -0.57668 |
| μ [Debye] | 2.40365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93946913 | Eh |
| Final Single Point Energy | -2149.96372627 | |
| CPCM Dielectric | -0.03267441 | Eh |
| Nuclear Repulsion | 2878.44870805 | Eh |
| Dispersion correction | -0.024257134 | Eh |
Report data
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