GENERAL INFO
| Title: | Cyfluthrin_beta_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455470 |
| 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 | 1.720911 |
| Cl2 | C15 | 1.722708 |
| F3 | C23 | 1.336564 |
| O4 | C16 | 1.417026 |
| O4 | C14 | 1.344991 |
| O5 | C14 | 1.202868 |
| O6 | C24 | 1.371512 |
| O6 | C21 | 1.354687 |
| N7 | C18 | 1.148538 |
| C8 | C10 | 1.517360 |
| C8 | C9 | 1.502149 |
| C8 | C12 | 1.509371 |
| C8 | C11 | 1.508801 |
| C9 | C10 | 1.514811 |
| C9 | C13 | 1.467945 |
| C9 | H30 | 1.084168 |
| C10 | H31 | 1.084218 |
| C10 | C14 | 1.472474 |
| C11 | H32 | 1.091736 |
| C11 | H34 | 1.092035 |
| C11 | H33 | 1.087893 |
| C12 | H35 | 1.089367 |
| C12 | H37 | 1.091436 |
| C12 | H36 | 1.091697 |
| C13 | H38 | 1.083502 |
| C13 | C15 | 1.326843 |
| C16 | H39 | 1.095672 |
| C16 | C18 | 1.465557 |
| C16 | C17 | 1.512310 |
| C17 | C20 | 1.388165 |
| C17 | C19 | 1.387743 |
| C19 | H40 | 1.083528 |
| C19 | C21 | 1.386831 |
| C20 | H41 | 1.081961 |
| C20 | C22 | 1.386460 |
| C21 | C23 | 1.389766 |
| C22 | C23 | 1.377735 |
| C22 | H42 | 1.082187 |
| C24 | C25 | 1.386758 |
| C24 | C26 | 1.388889 |
| C25 | C27 | 1.387260 |
| C25 | H43 | 1.082647 |
| C26 | H44 | 1.082880 |
| C26 | C28 | 1.387614 |
| C27 | H45 | 1.082249 |
| C27 | C29 | 1.387750 |
| C28 | H46 | 1.082329 |
| C28 | C29 | 1.388358 |
| C29 | H47 | 1.081970 |
Solvation input
| CPCM Dielectric | -0.03324083Eh |
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 | -2149.93873085 | Eh |
| Nuclear Repulsion | 2846.34984938 | Eh |
| Electronic Energy | -4996.28858023 | Eh |
| One Electron Energy | -8605.67209827 | Eh |
| Two Electron Energy | 3609.38351804 | Eh |
| Potential Energy | -4293.40198074 | Eh |
| Kinetic Energy | 2143.46324989 | Eh |
| Virial Ratio | 2.00302104 | |
| Dispersion correction | -0.023623302 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.43337 | -20.32554 | 0.10783 |
| y | -11.17033 | 11.64639 | 0.47606 |
| z | 1.52060 | -0.76170 | 0.75890 |
| μ [Debye] | 2.29353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93873085 | Eh |
| Final Single Point Energy | -2149.96235415 | |
| CPCM Dielectric | -0.03324083 | Eh |
| Nuclear Repulsion | 2846.34984938 | Eh |
| Dispersion correction | -0.023623302 | Eh |
Report data
This HTML file
