GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456504 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.726631 |
| F2 | C18 | 1.333251 |
| F3 | C18 | 1.337907 |
| F4 | C18 | 1.337255 |
| O5 | C15 | 1.335775 |
| O5 | C17 | 1.423294 |
| O6 | C15 | 1.206911 |
| O7 | C23 | 1.363333 |
| O7 | C26 | 1.379403 |
| N8 | C20 | 1.150315 |
| C9 | C12 | 1.508668 |
| C9 | C13 | 1.508753 |
| C9 | C10 | 1.498281 |
| C9 | C11 | 1.515376 |
| C10 | H32 | 1.085141 |
| C10 | C14 | 1.470543 |
| C10 | C11 | 1.521065 |
| C11 | C15 | 1.473945 |
| C11 | H33 | 1.083964 |
| C12 | H36 | 1.091103 |
| C12 | H34 | 1.090806 |
| C12 | H35 | 1.088577 |
| C13 | H39 | 1.090121 |
| C13 | H38 | 1.091249 |
| C13 | H37 | 1.090977 |
| C14 | H40 | 1.082559 |
| C14 | C16 | 1.326733 |
| C16 | C18 | 1.493567 |
| C17 | H41 | 1.093715 |
| C17 | C20 | 1.466768 |
| C17 | C19 | 1.506204 |
| C19 | C22 | 1.389397 |
| C19 | C21 | 1.387267 |
| C21 | H42 | 1.084245 |
| C21 | C23 | 1.389721 |
| C22 | H43 | 1.082295 |
| C22 | C24 | 1.385483 |
| C23 | C25 | 1.390186 |
| C24 | H44 | 1.081624 |
| C24 | C25 | 1.387219 |
| C25 | H45 | 1.081776 |
| C26 | C28 | 1.387684 |
| C26 | C27 | 1.385326 |
| C27 | H46 | 1.082519 |
| C27 | C29 | 1.389139 |
| C28 | H47 | 1.081755 |
| C28 | C30 | 1.386914 |
| C29 | H48 | 1.081966 |
| C29 | C31 | 1.387885 |
| C30 | C31 | 1.389210 |
| C30 | H49 | 1.081980 |
| C31 | H50 | 1.081780 |
Solvation input
| CPCM Dielectric | -0.04012939Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17144306 | Eh |
| Nuclear Repulsion | 3349.53520881 | Eh |
| Electronic Energy | -5277.70665187 | Eh |
| One Electron Energy | -9306.24075482 | Eh |
| Two Electron Energy | 4028.53410296 | Eh |
| Potential Energy | -3849.78854781 | Eh |
| Kinetic Energy | 1921.61710476 | Eh |
| Virial Ratio | 2.00341085 | |
| Dispersion correction | -0.029683832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.48788 | -9.26956 | -1.78167 |
| y | 1.84813 | -2.07622 | -0.22809 |
| z | -19.34060 | 20.21241 | 0.87181 |
| μ [Debye] | 5.07497 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17144306 | Eh |
| Final Single Point Energy | -1928.20112689 | |
| CPCM Dielectric | -0.04012939 | Eh |
| Nuclear Repulsion | 3349.53520881 | Eh |
| Dispersion correction | -0.029683832 | Eh |
Report data
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