GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456312 |
| 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 | 1.726648 |
| F2 | C18 | 1.336783 |
| F3 | C18 | 1.334354 |
| F4 | C18 | 1.337567 |
| O5 | C15 | 1.338291 |
| O5 | C17 | 1.423286 |
| O6 | C15 | 1.204877 |
| O7 | C26 | 1.373508 |
| O7 | C23 | 1.360349 |
| N8 | C20 | 1.148644 |
| C9 | C12 | 1.509000 |
| C9 | C13 | 1.508953 |
| C9 | C10 | 1.495609 |
| C9 | C11 | 1.517979 |
| C10 | C14 | 1.469811 |
| C10 | H32 | 1.085299 |
| C10 | C11 | 1.523904 |
| C11 | C15 | 1.473905 |
| C11 | H33 | 1.083881 |
| C12 | H35 | 1.091477 |
| C12 | H36 | 1.091128 |
| C12 | H34 | 1.087443 |
| C13 | H38 | 1.090571 |
| C13 | H37 | 1.091646 |
| C13 | H39 | 1.091244 |
| C14 | H40 | 1.082209 |
| C14 | C16 | 1.326087 |
| C16 | C18 | 1.493524 |
| C17 | H41 | 1.094091 |
| C17 | C20 | 1.468281 |
| C17 | C19 | 1.506884 |
| C19 | C22 | 1.388686 |
| C19 | C21 | 1.388213 |
| C21 | H42 | 1.084316 |
| C21 | C23 | 1.389019 |
| C22 | H43 | 1.082511 |
| C22 | C24 | 1.386375 |
| C23 | C25 | 1.390966 |
| C24 | H44 | 1.081941 |
| C24 | C25 | 1.386077 |
| C25 | H45 | 1.082161 |
| C26 | C27 | 1.386050 |
| C26 | C28 | 1.388686 |
| C27 | H46 | 1.082854 |
| C27 | C29 | 1.388740 |
| C28 | H47 | 1.082307 |
| C28 | C30 | 1.386641 |
| C29 | H48 | 1.082362 |
| C29 | C31 | 1.387534 |
| C30 | C31 | 1.388970 |
| C30 | H49 | 1.082355 |
| C31 | H50 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03411123Eh |
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 | -1928.18498976 | Eh |
| Nuclear Repulsion | 3328.70132784 | Eh |
| Electronic Energy | -5256.88631760 | Eh |
| One Electron Energy | -9264.30670261 | Eh |
| Two Electron Energy | 4007.42038501 | Eh |
| Potential Energy | -3849.81068797 | Eh |
| Kinetic Energy | 1921.62569821 | Eh |
| Virial Ratio | 2.00341341 | |
| Dispersion correction | -0.028997560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.61306 | -6.57595 | -1.96289 |
| y | -1.95217 | 1.64463 | -0.30754 |
| z | -24.40417 | 25.01890 | 0.61474 |
| μ [Debye] | 5.28633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18498976 | Eh |
| Final Single Point Energy | -1928.21398732 | |
| CPCM Dielectric | -0.03411123 | Eh |
| Nuclear Repulsion | 3328.70132784 | Eh |
| Dispersion correction | -0.028997560 | Eh |
Report data
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