GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF104_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456496 |
| 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 | 1.726440 |
| F2 | C18 | 1.337616 |
| F3 | C18 | 1.338395 |
| F4 | C18 | 1.331414 |
| O5 | C17 | 1.422473 |
| O5 | C15 | 1.335862 |
| O6 | C15 | 1.207079 |
| O7 | C26 | 1.375529 |
| O7 | C23 | 1.365478 |
| N8 | C20 | 1.150244 |
| C9 | C13 | 1.508838 |
| C9 | C10 | 1.494772 |
| C9 | C11 | 1.518620 |
| C9 | C12 | 1.508728 |
| C10 | C14 | 1.474144 |
| C10 | H32 | 1.086041 |
| C10 | C11 | 1.519370 |
| C11 | H33 | 1.083874 |
| C11 | C15 | 1.472979 |
| C12 | H35 | 1.088636 |
| C12 | H36 | 1.091131 |
| C12 | H34 | 1.090872 |
| C13 | H39 | 1.090997 |
| C13 | H38 | 1.090219 |
| C13 | H37 | 1.091382 |
| C14 | C16 | 1.325747 |
| C14 | H40 | 1.083366 |
| C16 | C18 | 1.493611 |
| C17 | H41 | 1.093538 |
| C17 | C20 | 1.466651 |
| C17 | C19 | 1.506299 |
| C19 | C21 | 1.388046 |
| C19 | C22 | 1.389303 |
| C21 | H42 | 1.082751 |
| C21 | C23 | 1.389220 |
| C22 | C24 | 1.386091 |
| C22 | H43 | 1.083309 |
| C23 | C25 | 1.388272 |
| C24 | H44 | 1.081511 |
| C24 | C25 | 1.385596 |
| C25 | H45 | 1.082463 |
| C26 | C28 | 1.386341 |
| C26 | C27 | 1.389528 |
| C27 | C29 | 1.387323 |
| C27 | H46 | 1.082422 |
| C28 | H47 | 1.082518 |
| C28 | C30 | 1.387969 |
| C29 | C31 | 1.388854 |
| C29 | H48 | 1.082077 |
| C30 | C31 | 1.387721 |
| C30 | H49 | 1.081993 |
| C31 | H50 | 1.081718 |
Solvation input
| CPCM Dielectric | -0.04028843Eh |
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 | -1928.17058176 | Eh |
| Nuclear Repulsion | 3385.85634239 | Eh |
| Electronic Energy | -5314.02692416 | Eh |
| One Electron Energy | -9378.46466304 | Eh |
| Two Electron Energy | 4064.43773888 | Eh |
| Potential Energy | -3849.78673413 | Eh |
| Kinetic Energy | 1921.61615237 | Eh |
| Virial Ratio | 2.00341089 | |
| Dispersion correction | -0.030565791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.55684 | -13.28273 | -1.72589 |
| y | 14.25710 | -13.65029 | 0.60682 |
| z | 11.31583 | -11.80621 | -0.49038 |
| μ [Debye] | 4.81426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17058176 | Eh |
| Final Single Point Energy | -1928.20114755 | |
| CPCM Dielectric | -0.04028843 | Eh |
| Nuclear Repulsion | 3385.85634239 | Eh |
| Dispersion correction | -0.030565791 | Eh |
Report data
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