GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456302 |
| 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 | 1.727099 |
| F2 | C18 | 1.333302 |
| F3 | C18 | 1.336691 |
| F4 | C18 | 1.339642 |
| O5 | C15 | 1.338540 |
| O5 | C17 | 1.423253 |
| O6 | C15 | 1.203651 |
| O7 | C23 | 1.359445 |
| O7 | C26 | 1.372411 |
| N8 | C20 | 1.148548 |
| C9 | C12 | 1.508554 |
| C9 | C13 | 1.508986 |
| C9 | C10 | 1.498413 |
| C9 | C11 | 1.514611 |
| C10 | H32 | 1.085488 |
| C10 | C14 | 1.470616 |
| C10 | C11 | 1.518860 |
| C11 | C15 | 1.476541 |
| C11 | H33 | 1.084369 |
| C12 | H34 | 1.091117 |
| C12 | H35 | 1.088931 |
| C12 | H36 | 1.091338 |
| C13 | H37 | 1.090624 |
| C13 | H39 | 1.091673 |
| C13 | H38 | 1.091332 |
| C14 | C16 | 1.325852 |
| C14 | H40 | 1.082691 |
| C16 | C18 | 1.492898 |
| C17 | C19 | 1.506900 |
| C17 | C20 | 1.467792 |
| C17 | H41 | 1.093667 |
| C19 | C21 | 1.388326 |
| C19 | C22 | 1.388952 |
| C21 | C23 | 1.389576 |
| C21 | H42 | 1.084300 |
| C22 | H43 | 1.082437 |
| C22 | C24 | 1.386090 |
| C23 | C25 | 1.391034 |
| C24 | C25 | 1.385947 |
| C24 | H44 | 1.081934 |
| C25 | H45 | 1.081933 |
| C26 | C27 | 1.389102 |
| C26 | C28 | 1.386200 |
| C27 | C29 | 1.386515 |
| C27 | H46 | 1.081216 |
| C28 | H47 | 1.082892 |
| C28 | C30 | 1.388422 |
| C29 | H48 | 1.082439 |
| C29 | C31 | 1.388709 |
| C30 | H49 | 1.082248 |
| C30 | C31 | 1.387436 |
| C31 | H50 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03408698Eh |
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 | -1928.18452086 | Eh |
| Nuclear Repulsion | 3358.40667492 | Eh |
| Electronic Energy | -5286.59119578 | Eh |
| One Electron Energy | -9324.06529018 | Eh |
| Two Electron Energy | 4037.47409440 | Eh |
| Potential Energy | -3849.81097317 | Eh |
| Kinetic Energy | 1921.62645231 | Eh |
| Virial Ratio | 2.00341277 | |
| Dispersion correction | -0.029836327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.69380 | -10.10386 | -1.41006 |
| y | 4.80284 | -4.90647 | -0.10364 |
| z | -15.07216 | 16.06518 | 0.99301 |
| μ [Debye] | 4.39156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18452086 | Eh |
| Final Single Point Energy | -1928.21435719 | |
| CPCM Dielectric | -0.03408698 | Eh |
| Nuclear Repulsion | 3358.40667492 | Eh |
| Dispersion correction | -0.029836327 | Eh |
Report data
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