GENERAL INFO
| Title: | Cyfluthrin_beta_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455487 |
| 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 | 1.721123 |
| Cl2 | C15 | 1.722993 |
| F3 | C23 | 1.334862 |
| O4 | C14 | 1.344197 |
| O4 | C16 | 1.424872 |
| O5 | C14 | 1.203844 |
| O6 | C21 | 1.360901 |
| O6 | C24 | 1.370820 |
| N7 | C18 | 1.148211 |
| C8 | C11 | 1.509469 |
| C8 | C9 | 1.499956 |
| C8 | C12 | 1.509838 |
| C8 | C10 | 1.517897 |
| C9 | C13 | 1.467654 |
| C9 | H30 | 1.084143 |
| C9 | C10 | 1.518467 |
| C10 | C14 | 1.471962 |
| C10 | H31 | 1.083912 |
| C11 | H32 | 1.091752 |
| C11 | H33 | 1.087531 |
| C11 | H34 | 1.091876 |
| C12 | H36 | 1.089364 |
| C12 | H35 | 1.091383 |
| C12 | H37 | 1.091685 |
| C13 | C15 | 1.327171 |
| C13 | H38 | 1.083396 |
| C16 | C17 | 1.507653 |
| C16 | C18 | 1.464081 |
| C16 | H39 | 1.094229 |
| C17 | C19 | 1.392112 |
| C17 | C20 | 1.386177 |
| C19 | C21 | 1.381301 |
| C19 | H40 | 1.084369 |
| C20 | C22 | 1.387795 |
| C20 | H41 | 1.081797 |
| C21 | C23 | 1.392010 |
| C22 | H42 | 1.082099 |
| C22 | C23 | 1.376541 |
| C24 | C26 | 1.389424 |
| C24 | C25 | 1.387508 |
| C25 | H43 | 1.082702 |
| C25 | C27 | 1.389256 |
| C26 | C28 | 1.385162 |
| C26 | H44 | 1.082680 |
| C27 | C29 | 1.386397 |
| C27 | H45 | 1.082276 |
| C28 | C29 | 1.389102 |
| C28 | H46 | 1.082427 |
| C29 | H47 | 1.081624 |
Solvation input
| CPCM Dielectric | -0.03152178Eh |
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 | -2149.93967010 | Eh |
| Nuclear Repulsion | 2845.11407043 | Eh |
| Electronic Energy | -4995.05374052 | Eh |
| One Electron Energy | -8603.37051931 | Eh |
| Two Electron Energy | 3608.31677878 | Eh |
| Potential Energy | -4293.40340420 | Eh |
| Kinetic Energy | 2143.46373411 | Eh |
| Virial Ratio | 2.00302125 | |
| Dispersion correction | -0.023422635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.54561 | -5.87864 | -0.33303 |
| y | -29.78984 | 29.46958 | -0.32026 |
| z | -12.70369 | 11.41871 | -1.28498 |
| μ [Debye] | 3.47088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9396701 | Eh |
| Final Single Point Energy | -2149.96309273 | |
| CPCM Dielectric | -0.03152178 | Eh |
| Nuclear Repulsion | 2845.11407043 | Eh |
| Dispersion correction | -0.023422635 | Eh |
Report data
This HTML file
