GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456304 |
| 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 | 1.726659 |
| F2 | C18 | 1.336680 |
| F3 | C18 | 1.332104 |
| F4 | C18 | 1.338497 |
| O5 | C17 | 1.424147 |
| O5 | C15 | 1.337767 |
| O6 | C15 | 1.204322 |
| O7 | C23 | 1.359683 |
| O7 | C26 | 1.372408 |
| N8 | C20 | 1.148774 |
| C9 | C10 | 1.497653 |
| C9 | C11 | 1.516617 |
| C9 | C13 | 1.508799 |
| C9 | C12 | 1.508941 |
| C10 | H32 | 1.085979 |
| C10 | C14 | 1.472415 |
| C10 | C11 | 1.518264 |
| C11 | H33 | 1.084201 |
| C11 | C15 | 1.475317 |
| C12 | H36 | 1.088816 |
| C12 | H34 | 1.091546 |
| C12 | H35 | 1.091242 |
| C13 | H39 | 1.090595 |
| C13 | H37 | 1.091367 |
| C13 | H38 | 1.091716 |
| C14 | H40 | 1.083237 |
| C14 | C16 | 1.325896 |
| C16 | C18 | 1.493792 |
| C17 | C20 | 1.467609 |
| C17 | H41 | 1.093662 |
| C17 | C19 | 1.506391 |
| C19 | C21 | 1.389135 |
| C19 | C22 | 1.388174 |
| C21 | H42 | 1.082970 |
| C21 | C23 | 1.389181 |
| C22 | H43 | 1.083099 |
| C22 | C24 | 1.387226 |
| C23 | C25 | 1.389726 |
| C24 | H44 | 1.081866 |
| C24 | C25 | 1.384383 |
| C25 | H45 | 1.082840 |
| C26 | C27 | 1.389254 |
| C26 | C28 | 1.385862 |
| C27 | C29 | 1.387008 |
| C27 | H46 | 1.083274 |
| C28 | H47 | 1.082854 |
| C28 | C30 | 1.388376 |
| C29 | C31 | 1.389264 |
| C29 | H48 | 1.082378 |
| C30 | H49 | 1.082451 |
| C30 | C31 | 1.387461 |
| C31 | H50 | 1.082122 |
Solvation input
| CPCM Dielectric | -0.03379459Eh |
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 | -1928.18435570 | Eh |
| Nuclear Repulsion | 3377.17962670 | Eh |
| Electronic Energy | -5305.36398240 | Eh |
| One Electron Energy | -9361.24563396 | Eh |
| Two Electron Energy | 4055.88165156 | Eh |
| Potential Energy | -3849.80985387 | Eh |
| Kinetic Energy | 1921.62549817 | Eh |
| Virial Ratio | 2.00341318 | |
| Dispersion correction | -0.030081855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.38865 | -12.98795 | -1.59930 |
| y | 14.37572 | -13.91210 | 0.46362 |
| z | 14.00994 | -14.09135 | -0.08142 |
| μ [Debye] | 4.23751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1843557 | Eh |
| Final Single Point Energy | -1928.21443756 | |
| CPCM Dielectric | -0.03379459 | Eh |
| Nuclear Repulsion | 3377.1796267 | Eh |
| Dispersion correction | -0.030081855 | Eh |
Report data
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