GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456323 |
| 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 | 1.729646 |
| F2 | C18 | 1.338057 |
| F3 | C18 | 1.337835 |
| F4 | C18 | 1.332335 |
| O5 | C17 | 1.413301 |
| O5 | C15 | 1.347048 |
| O6 | C15 | 1.202668 |
| O7 | C26 | 1.370321 |
| O7 | C23 | 1.360346 |
| N8 | C20 | 1.148468 |
| C9 | C12 | 1.508211 |
| C9 | C11 | 1.514969 |
| C9 | C13 | 1.508553 |
| C9 | C10 | 1.505103 |
| C10 | C14 | 1.463305 |
| C10 | H32 | 1.083333 |
| C10 | C11 | 1.519284 |
| C11 | H33 | 1.083634 |
| C11 | C15 | 1.471389 |
| C12 | H36 | 1.087644 |
| C12 | H34 | 1.091790 |
| C12 | H35 | 1.092033 |
| C13 | H37 | 1.091968 |
| C13 | H38 | 1.090582 |
| C13 | H39 | 1.092002 |
| C14 | H40 | 1.082073 |
| C14 | C16 | 1.329468 |
| C16 | C18 | 1.494908 |
| C17 | H41 | 1.096413 |
| C17 | C20 | 1.466429 |
| C17 | C19 | 1.517776 |
| C19 | C21 | 1.387917 |
| C19 | C22 | 1.388497 |
| C21 | C23 | 1.391284 |
| C21 | H42 | 1.081841 |
| C22 | C24 | 1.385907 |
| C22 | H43 | 1.083307 |
| C23 | C25 | 1.389076 |
| C24 | H44 | 1.081965 |
| C24 | C25 | 1.384748 |
| C25 | H45 | 1.082541 |
| C26 | C28 | 1.387171 |
| C26 | C27 | 1.389514 |
| C27 | H46 | 1.083130 |
| C27 | C29 | 1.387250 |
| C28 | H47 | 1.082803 |
| C28 | C30 | 1.387981 |
| C29 | H48 | 1.082612 |
| C29 | C31 | 1.389234 |
| C30 | C31 | 1.387952 |
| C30 | H49 | 1.082279 |
| C31 | H50 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03093857Eh |
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 | -1928.18607789 | Eh |
| Nuclear Repulsion | 3203.86065472 | Eh |
| Electronic Energy | -5132.04673261 | Eh |
| One Electron Energy | -9013.96571039 | Eh |
| Two Electron Energy | 3881.91897778 | Eh |
| Potential Energy | -3849.77896968 | Eh |
| Kinetic Energy | 1921.59289179 | Eh |
| Virial Ratio | 2.00343110 | |
| Dispersion correction | -0.028326107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.89730 | -16.48942 | -0.59212 |
| y | -43.17310 | 41.69153 | -1.48157 |
| z | 21.85155 | -20.42583 | 1.42571 |
| μ [Debye] | 5.43868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18607789 | Eh |
| Final Single Point Energy | -1928.214404 | |
| CPCM Dielectric | -0.03093857 | Eh |
| Nuclear Repulsion | 3203.86065472 | Eh |
| Dispersion correction | -0.028326107 | Eh |
Report data
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