GENERAL INFO
| Title: | Cyfluthrin_beta_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455604 |
| 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 | 1.719913 |
| Cl2 | C15 | 1.720951 |
| F3 | C23 | 1.335382 |
| O4 | C14 | 1.345311 |
| O4 | C16 | 1.423062 |
| O5 | C14 | 1.204670 |
| O6 | C24 | 1.372768 |
| O6 | C21 | 1.357443 |
| N7 | C18 | 1.148279 |
| C8 | C10 | 1.521871 |
| C8 | C11 | 1.508233 |
| C8 | C12 | 1.509223 |
| C8 | C9 | 1.486629 |
| C9 | C13 | 1.478501 |
| C9 | H30 | 1.087670 |
| C9 | C10 | 1.519083 |
| C10 | H31 | 1.083774 |
| C10 | C14 | 1.468941 |
| C11 | H32 | 1.087518 |
| C11 | H34 | 1.091383 |
| C11 | H33 | 1.091100 |
| C12 | H37 | 1.090739 |
| C12 | H35 | 1.091904 |
| C12 | H36 | 1.091480 |
| C13 | C15 | 1.325521 |
| C13 | H38 | 1.084188 |
| C16 | H39 | 1.092476 |
| C16 | C18 | 1.466795 |
| C16 | C17 | 1.509763 |
| C17 | C20 | 1.390597 |
| C17 | C19 | 1.387501 |
| C19 | C21 | 1.386381 |
| C19 | H40 | 1.082727 |
| C20 | C22 | 1.385425 |
| C20 | H41 | 1.082541 |
| C21 | C23 | 1.387661 |
| C22 | H42 | 1.082164 |
| C22 | C23 | 1.379282 |
| C24 | C25 | 1.386136 |
| C24 | C26 | 1.389480 |
| C25 | H43 | 1.082864 |
| C25 | C27 | 1.387561 |
| C26 | H44 | 1.083149 |
| C26 | C28 | 1.387145 |
| C27 | H45 | 1.082391 |
| C27 | C29 | 1.387736 |
| C28 | C29 | 1.388591 |
| C28 | H46 | 1.082533 |
| C29 | H47 | 1.081932 |
Solvation input
| CPCM Dielectric | -0.03313129Eh |
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 | -2149.93397225 | Eh |
| Nuclear Repulsion | 3134.46412544 | Eh |
| Electronic Energy | -5284.39809770 | Eh |
| One Electron Energy | -9183.08967562 | Eh |
| Two Electron Energy | 3898.69157792 | Eh |
| Potential Energy | -4293.41837204 | Eh |
| Kinetic Energy | 2143.48439978 | Eh |
| Virial Ratio | 2.00300892 | |
| Dispersion correction | -0.028763824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.15484 | 15.17719 | -0.97765 |
| y | 13.04196 | -11.11643 | 1.92553 |
| z | 24.71321 | -26.13906 | -1.42585 |
| μ [Debye] | 6.57758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93397225 | Eh |
| Final Single Point Energy | -2149.96273608 | |
| CPCM Dielectric | -0.03313129 | Eh |
| Nuclear Repulsion | 3134.46412544 | Eh |
| Dispersion correction | -0.028763824 | Eh |
Report data
This HTML file
