GENERAL INFO
| Title: | Cyfluthrin_beta_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455566 |
| 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 | 1.721581 |
| Cl2 | C15 | 1.722460 |
| F3 | C23 | 1.335380 |
| O4 | C16 | 1.418873 |
| O4 | C14 | 1.344406 |
| O5 | C14 | 1.202839 |
| O6 | C24 | 1.370523 |
| O6 | C21 | 1.360911 |
| N7 | C18 | 1.148357 |
| C8 | C10 | 1.517839 |
| C8 | C9 | 1.502793 |
| C8 | C11 | 1.508738 |
| C8 | C12 | 1.509330 |
| C9 | H30 | 1.083985 |
| C9 | C10 | 1.512857 |
| C9 | C13 | 1.467677 |
| C10 | C14 | 1.474223 |
| C10 | H31 | 1.084514 |
| C11 | H32 | 1.091623 |
| C11 | H34 | 1.091978 |
| C11 | H33 | 1.088489 |
| C12 | H37 | 1.091328 |
| C12 | H36 | 1.091730 |
| C12 | H35 | 1.089368 |
| C13 | H38 | 1.083501 |
| C13 | C15 | 1.327160 |
| C16 | C18 | 1.465364 |
| C16 | H39 | 1.095474 |
| C16 | C17 | 1.511515 |
| C17 | C20 | 1.386019 |
| C17 | C19 | 1.390375 |
| C19 | H40 | 1.083565 |
| C19 | C21 | 1.382328 |
| C20 | H41 | 1.082497 |
| C20 | C22 | 1.387421 |
| C21 | C23 | 1.390358 |
| C22 | H42 | 1.082168 |
| C22 | C23 | 1.376705 |
| C24 | C26 | 1.389028 |
| C24 | C25 | 1.388896 |
| C25 | H43 | 1.082929 |
| C25 | C27 | 1.389796 |
| C26 | H44 | 1.082983 |
| C26 | C28 | 1.385721 |
| C27 | H45 | 1.082615 |
| C27 | C29 | 1.386646 |
| C28 | H46 | 1.082382 |
| C28 | C29 | 1.389570 |
| C29 | H47 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03358427Eh |
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 | -2149.93906400 | Eh |
| Nuclear Repulsion | 2935.30638748 | Eh |
| Electronic Energy | -5085.24545148 | Eh |
| One Electron Energy | -8783.49707823 | Eh |
| Two Electron Energy | 3698.25162675 | Eh |
| Potential Energy | -4293.39898441 | Eh |
| Kinetic Energy | 2143.45992041 | Eh |
| Virial Ratio | 2.00302275 | |
| Dispersion correction | -0.025504344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.43885 | -4.37330 | -0.93446 |
| y | -26.62671 | 26.00699 | -0.61972 |
| z | 6.29367 | -6.72878 | -0.43511 |
| μ [Debye] | 3.05712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.939064 | Eh |
| Final Single Point Energy | -2149.96456834 | |
| CPCM Dielectric | -0.03358427 | Eh |
| Nuclear Repulsion | 2935.30638748 | Eh |
| Dispersion correction | -0.025504344 | Eh |
Report data
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