GENERAL INFO
| Title: | Cyfluthrin_beta_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455602 |
| 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 | 1.723040 |
| Cl2 | C15 | 1.722360 |
| F3 | C23 | 1.334434 |
| O4 | C16 | 1.422281 |
| O4 | C14 | 1.338494 |
| O5 | C14 | 1.204133 |
| O6 | C21 | 1.355738 |
| O6 | C24 | 1.372455 |
| N7 | C18 | 1.148541 |
| C8 | C11 | 1.509597 |
| C8 | C12 | 1.508770 |
| C8 | C9 | 1.508088 |
| C8 | C10 | 1.514029 |
| C9 | C13 | 1.468485 |
| C9 | C10 | 1.511476 |
| C9 | H30 | 1.083532 |
| C10 | H31 | 1.085253 |
| C10 | C14 | 1.477117 |
| C11 | H34 | 1.092118 |
| C11 | H33 | 1.089254 |
| C11 | H32 | 1.091747 |
| C12 | H37 | 1.091458 |
| C12 | H36 | 1.091602 |
| C12 | H35 | 1.089505 |
| C13 | H38 | 1.083884 |
| C13 | C15 | 1.327089 |
| C16 | C18 | 1.468454 |
| C16 | H39 | 1.093993 |
| C16 | C17 | 1.504450 |
| C17 | C19 | 1.390897 |
| C17 | C20 | 1.386163 |
| C19 | H40 | 1.084100 |
| C19 | C21 | 1.383699 |
| C20 | H41 | 1.082138 |
| C20 | C22 | 1.387233 |
| C21 | C23 | 1.391800 |
| C22 | H42 | 1.082097 |
| C22 | C23 | 1.376314 |
| C24 | C26 | 1.389301 |
| C24 | C25 | 1.386886 |
| C25 | C27 | 1.387551 |
| C25 | H43 | 1.082880 |
| C26 | H44 | 1.082927 |
| C26 | C28 | 1.387547 |
| C27 | C29 | 1.387897 |
| C27 | H45 | 1.082442 |
| C28 | C29 | 1.388387 |
| C28 | H46 | 1.082523 |
| C29 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03502232Eh |
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 | -2149.93757894 | Eh |
| Nuclear Repulsion | 3033.24475714 | Eh |
| Electronic Energy | -5183.18233608 | Eh |
| One Electron Energy | -8978.94547736 | Eh |
| Two Electron Energy | 3795.76314128 | Eh |
| Potential Energy | -4293.39741583 | Eh |
| Kinetic Energy | 2143.45983689 | Eh |
| Virial Ratio | 2.00302210 | |
| Dispersion correction | -0.026523996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.79714 | 4.68767 | -1.10947 |
| y | 12.42053 | -12.24359 | 0.17695 |
| z | 23.16722 | -24.17636 | -1.00915 |
| μ [Debye] | 3.83854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93757894 | Eh |
| Final Single Point Energy | -2149.96410294 | |
| CPCM Dielectric | -0.03502232 | Eh |
| Nuclear Repulsion | 3033.24475714 | Eh |
| Dispersion correction | -0.026523996 | Eh |
Report data
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