GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF196_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456527 |
| 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 | 1.727165 |
| F2 | C18 | 1.332720 |
| F3 | C18 | 1.338412 |
| F4 | C18 | 1.337467 |
| O5 | C15 | 1.334853 |
| O5 | C17 | 1.422904 |
| O6 | C15 | 1.206976 |
| O7 | C26 | 1.377316 |
| O7 | C23 | 1.362402 |
| N8 | C20 | 1.150216 |
| C9 | C12 | 1.508623 |
| C9 | C13 | 1.508464 |
| C9 | C10 | 1.497804 |
| C9 | C11 | 1.516383 |
| C10 | C14 | 1.473526 |
| C10 | H32 | 1.085517 |
| C10 | C11 | 1.520473 |
| C11 | C15 | 1.473736 |
| C11 | H33 | 1.084017 |
| C12 | H36 | 1.091093 |
| C12 | H34 | 1.090806 |
| C12 | H35 | 1.088786 |
| C13 | H39 | 1.090197 |
| C13 | H38 | 1.091300 |
| C13 | H37 | 1.091015 |
| C14 | H40 | 1.083050 |
| C14 | C16 | 1.326759 |
| C16 | C18 | 1.495008 |
| C17 | C19 | 1.505432 |
| C17 | H41 | 1.093872 |
| C17 | C20 | 1.467501 |
| C19 | C21 | 1.386772 |
| C19 | C22 | 1.388408 |
| C21 | H42 | 1.084506 |
| C21 | C23 | 1.388160 |
| C22 | H43 | 1.082104 |
| C22 | C24 | 1.386317 |
| C23 | C25 | 1.390572 |
| C24 | C25 | 1.387002 |
| C24 | H44 | 1.081605 |
| C25 | H45 | 1.081641 |
| C26 | C28 | 1.385270 |
| C26 | C27 | 1.387612 |
| C27 | C29 | 1.386882 |
| C27 | H46 | 1.082856 |
| C28 | C30 | 1.388643 |
| C28 | H47 | 1.082747 |
| C29 | H48 | 1.081944 |
| C29 | C31 | 1.389435 |
| C30 | C31 | 1.387662 |
| C30 | H49 | 1.081866 |
| C31 | H50 | 1.081694 |
Solvation input
| CPCM Dielectric | -0.04115754Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17115499 | Eh |
| Nuclear Repulsion | 3356.48952683 | Eh |
| Electronic Energy | -5284.66068183 | Eh |
| One Electron Energy | -9320.35767422 | Eh |
| Two Electron Energy | 4035.69699239 | Eh |
| Potential Energy | -3849.78898837 | Eh |
| Kinetic Energy | 1921.61783337 | Eh |
| Virial Ratio | 2.00341031 | |
| Dispersion correction | -0.029877731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.37410 | -10.98514 | -1.61104 |
| y | 0.90249 | -1.33583 | -0.43334 |
| z | -20.36831 | 21.03265 | 0.66434 |
| μ [Debye] | 4.56434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17115499 | Eh |
| Final Single Point Energy | -1928.20103272 | |
| CPCM Dielectric | -0.04115754 | Eh |
| Nuclear Repulsion | 3356.48952683 | Eh |
| Dispersion correction | -0.029877731 | Eh |
Report data
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