GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF427_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456454 |
| 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 | 1.724254 |
| F2 | C18 | 1.332338 |
| F3 | C18 | 1.336265 |
| F4 | C18 | 1.336836 |
| O5 | C17 | 1.418898 |
| O5 | C15 | 1.345883 |
| O6 | C15 | 1.203904 |
| O7 | C26 | 1.370088 |
| O7 | C23 | 1.362829 |
| N8 | C20 | 1.148681 |
| C9 | C13 | 1.509316 |
| C9 | C12 | 1.507858 |
| C9 | C10 | 1.486558 |
| C9 | C11 | 1.522965 |
| C10 | H32 | 1.087295 |
| C10 | C14 | 1.477296 |
| C10 | C11 | 1.520112 |
| C11 | H33 | 1.083250 |
| C11 | C15 | 1.469717 |
| C12 | H36 | 1.091611 |
| C12 | H35 | 1.087226 |
| C12 | H34 | 1.091220 |
| C13 | H39 | 1.091403 |
| C13 | H37 | 1.091656 |
| C13 | H38 | 1.090609 |
| C14 | H40 | 1.083698 |
| C14 | C16 | 1.324492 |
| C16 | C18 | 1.495897 |
| C17 | C20 | 1.469481 |
| C17 | H41 | 1.093924 |
| C17 | C19 | 1.507285 |
| C19 | C22 | 1.386685 |
| C19 | C21 | 1.390155 |
| C21 | C23 | 1.385422 |
| C21 | H42 | 1.084136 |
| C22 | C24 | 1.388589 |
| C22 | H43 | 1.082597 |
| C23 | C25 | 1.391893 |
| C24 | H44 | 1.081960 |
| C24 | C25 | 1.384551 |
| C25 | H45 | 1.082621 |
| C26 | C27 | 1.389291 |
| C26 | C28 | 1.386722 |
| C27 | C29 | 1.387137 |
| C27 | H46 | 1.083225 |
| C28 | C30 | 1.387880 |
| C28 | H47 | 1.082906 |
| C29 | C31 | 1.388785 |
| C29 | H48 | 1.082360 |
| C30 | C31 | 1.387762 |
| C30 | H49 | 1.082420 |
| C31 | H50 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03585835Eh |
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 | -1928.18595444 | Eh |
| Nuclear Repulsion | 3123.78578093 | Eh |
| Electronic Energy | -5051.97173538 | Eh |
| One Electron Energy | -8856.17174823 | Eh |
| Two Electron Energy | 3804.20001286 | Eh |
| Potential Energy | -3849.81835969 | Eh |
| Kinetic Energy | 1921.63240525 | Eh |
| Virial Ratio | 2.00341041 | |
| Dispersion correction | -0.025383129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.36784 | -23.80475 | 1.56310 |
| y | -10.41867 | 11.33143 | 0.91276 |
| z | 42.17504 | -38.69996 | 3.47509 |
| μ [Debye] | 9.95939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18595444 | Eh |
| Final Single Point Energy | -1928.21133757 | |
| CPCM Dielectric | -0.03585835 | Eh |
| Nuclear Repulsion | 3123.78578093 | Eh |
| Dispersion correction | -0.025383129 | Eh |
Report data
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