GENERAL INFO
| Title: | Cyfluthrin_beta_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455564 |
| 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 | 1.721612 |
| Cl2 | C15 | 1.722560 |
| F3 | C23 | 1.336717 |
| O4 | C14 | 1.349749 |
| O4 | C16 | 1.412066 |
| O5 | C14 | 1.201538 |
| O6 | C21 | 1.358869 |
| O6 | C24 | 1.373048 |
| N7 | C18 | 1.148336 |
| C8 | C11 | 1.508423 |
| C8 | C10 | 1.518637 |
| C8 | C9 | 1.500096 |
| C8 | C12 | 1.509316 |
| C9 | C10 | 1.516551 |
| C9 | H30 | 1.084005 |
| C9 | C13 | 1.467656 |
| C10 | H31 | 1.084101 |
| C10 | C14 | 1.471745 |
| C11 | H33 | 1.087789 |
| C11 | H34 | 1.091466 |
| C11 | H32 | 1.091479 |
| C12 | H35 | 1.091632 |
| C12 | H36 | 1.089368 |
| C12 | H37 | 1.091607 |
| C13 | H38 | 1.083440 |
| C13 | C15 | 1.327009 |
| C16 | C18 | 1.466332 |
| C16 | C17 | 1.516765 |
| C16 | H39 | 1.095559 |
| C17 | C20 | 1.390508 |
| C17 | C19 | 1.385741 |
| C19 | C21 | 1.388937 |
| C19 | H40 | 1.082438 |
| C20 | C22 | 1.384424 |
| C20 | H41 | 1.083153 |
| C21 | C23 | 1.385815 |
| C22 | H42 | 1.082177 |
| C22 | C23 | 1.379606 |
| C24 | C25 | 1.386022 |
| C24 | C26 | 1.388850 |
| C25 | H43 | 1.082809 |
| C25 | C27 | 1.388314 |
| C26 | C28 | 1.387101 |
| C26 | H44 | 1.083247 |
| C27 | H45 | 1.082326 |
| C27 | C29 | 1.387658 |
| C28 | H46 | 1.082399 |
| C28 | C29 | 1.388920 |
| C29 | H47 | 1.081991 |
Solvation input
| CPCM Dielectric | -0.03185995Eh |
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 | -2149.93737595 | Eh |
| Nuclear Repulsion | 2946.84796806 | Eh |
| Electronic Energy | -5096.78534401 | Eh |
| One Electron Energy | -8806.03398361 | Eh |
| Two Electron Energy | 3709.24863960 | Eh |
| Potential Energy | -4293.39295659 | Eh |
| Kinetic Energy | 2143.45558064 | Eh |
| Virial Ratio | 2.00302399 | |
| Dispersion correction | -0.026024055 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.58544 | -1.65870 | -1.07326 |
| y | -24.51303 | 23.08766 | -1.42536 |
| z | -11.38183 | 10.37848 | -1.00335 |
| μ [Debye] | 5.20309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93737595 | Eh |
| Final Single Point Energy | -2149.9634 | |
| CPCM Dielectric | -0.03185995 | Eh |
| Nuclear Repulsion | 2946.84796806 | Eh |
| Dispersion correction | -0.026024055 | Eh |
Report data
This HTML file
