GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456343 |
| 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 | 1.728870 |
| F2 | C18 | 1.338481 |
| F3 | C18 | 1.336414 |
| F4 | C18 | 1.331796 |
| O5 | C17 | 1.412443 |
| O5 | C15 | 1.348142 |
| O6 | C15 | 1.202603 |
| O7 | C26 | 1.368222 |
| O7 | C23 | 1.362593 |
| N8 | C20 | 1.148241 |
| C9 | C12 | 1.508621 |
| C9 | C10 | 1.504242 |
| C9 | C13 | 1.510384 |
| C9 | C11 | 1.505651 |
| C10 | H32 | 1.083159 |
| C10 | C14 | 1.463751 |
| C10 | C11 | 1.531542 |
| C11 | C15 | 1.472168 |
| C11 | H33 | 1.083515 |
| C12 | H34 | 1.090752 |
| C12 | H35 | 1.090571 |
| C12 | H36 | 1.085276 |
| C13 | H39 | 1.091368 |
| C13 | H37 | 1.090510 |
| C13 | H38 | 1.091356 |
| C14 | H40 | 1.082343 |
| C14 | C16 | 1.328663 |
| C16 | C18 | 1.495523 |
| C17 | H41 | 1.093790 |
| C17 | C20 | 1.468616 |
| C17 | C19 | 1.518857 |
| C19 | C21 | 1.387038 |
| C19 | C22 | 1.389760 |
| C21 | C23 | 1.388708 |
| C21 | H42 | 1.082793 |
| C22 | H43 | 1.082892 |
| C22 | C24 | 1.386297 |
| C23 | C25 | 1.388357 |
| C24 | C25 | 1.385895 |
| C24 | H44 | 1.081939 |
| C25 | H45 | 1.082224 |
| C26 | C27 | 1.388193 |
| C26 | C28 | 1.389549 |
| C27 | C29 | 1.386949 |
| C27 | H46 | 1.083067 |
| C28 | C30 | 1.387832 |
| C28 | H47 | 1.082401 |
| C29 | C31 | 1.388165 |
| C29 | H48 | 1.082509 |
| C30 | C31 | 1.388041 |
| C30 | H49 | 1.082534 |
| C31 | H50 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03363525Eh |
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 | -1928.18411177 | Eh |
| Nuclear Repulsion | 3342.50556646 | Eh |
| Electronic Energy | -5270.68967823 | Eh |
| One Electron Energy | -9292.95297188 | Eh |
| Two Electron Energy | 4022.26329365 | Eh |
| Potential Energy | -3849.79945355 | Eh |
| Kinetic Energy | 1921.61534178 | Eh |
| Virial Ratio | 2.00341836 | |
| Dispersion correction | -0.028229585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.91579 | -17.92371 | -0.00792 |
| y | 8.28898 | -7.88357 | 0.40541 |
| z | 1.33196 | 0.41259 | 1.74455 |
| μ [Debye] | 4.55249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18411177 | Eh |
| Final Single Point Energy | -1928.21234135 | |
| CPCM Dielectric | -0.03363525 | Eh |
| Nuclear Repulsion | 3342.50556646 | Eh |
| Dispersion correction | -0.028229585 | Eh |
Report data
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