GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456481 |
| 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 | 1.726806 |
| F2 | C18 | 1.339055 |
| F3 | C18 | 1.336857 |
| F4 | C18 | 1.331743 |
| O5 | C15 | 1.337859 |
| O5 | C17 | 1.424262 |
| O6 | C15 | 1.204345 |
| O7 | C26 | 1.371214 |
| O7 | C23 | 1.360871 |
| N8 | C20 | 1.148478 |
| C9 | C10 | 1.497331 |
| C9 | C11 | 1.516519 |
| C9 | C13 | 1.508936 |
| C9 | C12 | 1.508673 |
| C10 | H32 | 1.086027 |
| C10 | C14 | 1.472699 |
| C10 | C11 | 1.518242 |
| C11 | H33 | 1.084141 |
| C11 | C15 | 1.474869 |
| C12 | H35 | 1.088699 |
| C12 | H36 | 1.091489 |
| C12 | H34 | 1.091368 |
| C13 | H38 | 1.090563 |
| C13 | H39 | 1.091407 |
| C13 | H37 | 1.091640 |
| C14 | H40 | 1.083359 |
| C14 | C16 | 1.326418 |
| C16 | C18 | 1.493913 |
| C17 | C20 | 1.466960 |
| C17 | H41 | 1.093709 |
| C17 | C19 | 1.505549 |
| C19 | C21 | 1.388161 |
| C19 | C22 | 1.388770 |
| C21 | H42 | 1.083096 |
| C21 | C23 | 1.389062 |
| C22 | H43 | 1.083159 |
| C22 | C24 | 1.386656 |
| C23 | C25 | 1.388735 |
| C24 | H44 | 1.081839 |
| C24 | C25 | 1.385538 |
| C25 | H45 | 1.082790 |
| C26 | C28 | 1.386689 |
| C26 | C27 | 1.389783 |
| C27 | C29 | 1.387063 |
| C27 | H46 | 1.082472 |
| C28 | H47 | 1.082866 |
| C28 | C30 | 1.388079 |
| C29 | C31 | 1.388928 |
| C29 | H48 | 1.082435 |
| C30 | C31 | 1.387735 |
| C30 | H49 | 1.082351 |
| C31 | H50 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03360816Eh |
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 | -1928.18392965 | Eh |
| Nuclear Repulsion | 3385.72942492 | Eh |
| Electronic Energy | -5313.91335457 | Eh |
| One Electron Energy | -9378.18838910 | Eh |
| Two Electron Energy | 4064.27503453 | Eh |
| Potential Energy | -3849.81127361 | Eh |
| Kinetic Energy | 1921.62734396 | Eh |
| Virial Ratio | 2.00341200 | |
| Dispersion correction | -0.030335291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.30672 | -11.95864 | -1.65192 |
| y | 14.94823 | -14.43184 | 0.51639 |
| z | 13.54966 | -13.72219 | -0.17254 |
| μ [Debye] | 4.42103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18392965 | Eh |
| Final Single Point Energy | -1928.21426494 | |
| CPCM Dielectric | -0.03360816 | Eh |
| Nuclear Repulsion | 3385.72942492 | Eh |
| Dispersion correction | -0.030335291 | Eh |
Report data
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