GENERAL INFO
| Title: | Cyfluthrin_beta_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455499 |
| 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 | 1.721510 |
| Cl2 | C15 | 1.722300 |
| F3 | C23 | 1.335482 |
| O4 | C14 | 1.344982 |
| O4 | C16 | 1.420108 |
| O5 | C14 | 1.202953 |
| O6 | C21 | 1.360857 |
| O6 | C24 | 1.372056 |
| N7 | C18 | 1.148258 |
| C8 | C11 | 1.508879 |
| C8 | C10 | 1.519492 |
| C8 | C12 | 1.509417 |
| C8 | C9 | 1.502219 |
| C9 | H30 | 1.084191 |
| C9 | C10 | 1.512535 |
| C9 | C13 | 1.468819 |
| C10 | H31 | 1.084407 |
| C10 | C14 | 1.472353 |
| C11 | H32 | 1.091354 |
| C11 | H34 | 1.091894 |
| C11 | H33 | 1.087482 |
| C12 | H37 | 1.089276 |
| C12 | H35 | 1.091597 |
| C12 | H36 | 1.091308 |
| C13 | C15 | 1.326257 |
| C13 | H38 | 1.083493 |
| C16 | C18 | 1.465096 |
| C16 | H39 | 1.095154 |
| C16 | C17 | 1.511321 |
| C17 | C20 | 1.388886 |
| C17 | C19 | 1.387818 |
| C19 | C21 | 1.383710 |
| C19 | H40 | 1.083458 |
| C20 | H41 | 1.082300 |
| C20 | C22 | 1.385893 |
| C21 | C23 | 1.389352 |
| C22 | H42 | 1.082063 |
| C22 | C23 | 1.377885 |
| C24 | C25 | 1.387702 |
| C24 | C26 | 1.388431 |
| C25 | H43 | 1.082768 |
| C25 | C27 | 1.388351 |
| C26 | C28 | 1.385654 |
| C26 | H44 | 1.082533 |
| C27 | H45 | 1.082031 |
| C27 | C29 | 1.386669 |
| C28 | C29 | 1.388652 |
| C28 | H46 | 1.082241 |
| C29 | H47 | 1.081656 |
Solvation input
| CPCM Dielectric | -0.03331332Eh |
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 | -2149.93877993 | Eh |
| Nuclear Repulsion | 2847.89182255 | Eh |
| Electronic Energy | -4997.83060248 | Eh |
| One Electron Energy | -8608.85333180 | Eh |
| Two Electron Energy | 3611.02272932 | Eh |
| Potential Energy | -4293.41824110 | Eh |
| Kinetic Energy | 2143.47946116 | Eh |
| Virial Ratio | 2.00301347 | |
| Dispersion correction | -0.024101076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.53212 | -16.83192 | -0.29980 |
| y | -24.06123 | 23.72387 | -0.33736 |
| z | 10.27466 | -8.91195 | 1.36271 |
| μ [Debye] | 3.64875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93877993 | Eh |
| Final Single Point Energy | -2149.96288101 | |
| CPCM Dielectric | -0.03331332 | Eh |
| Nuclear Repulsion | 2847.89182255 | Eh |
| Dispersion correction | -0.024101076 | Eh |
Report data
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