GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456500 |
| 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 | 1.723833 |
| F2 | C18 | 1.338142 |
| F3 | C18 | 1.336211 |
| F4 | C18 | 1.331789 |
| O5 | C15 | 1.345925 |
| O5 | C17 | 1.424584 |
| O6 | C15 | 1.205781 |
| O7 | C23 | 1.367421 |
| O7 | C26 | 1.372026 |
| N8 | C20 | 1.150192 |
| C9 | C13 | 1.510526 |
| C9 | C12 | 1.507595 |
| C9 | C10 | 1.485195 |
| C9 | C11 | 1.520421 |
| C10 | H32 | 1.086435 |
| C10 | C14 | 1.476323 |
| C10 | C11 | 1.528226 |
| C11 | C15 | 1.467095 |
| C11 | H33 | 1.082781 |
| C12 | H35 | 1.090820 |
| C12 | H34 | 1.091281 |
| C12 | H36 | 1.086459 |
| C13 | H38 | 1.090349 |
| C13 | H37 | 1.091217 |
| C13 | H39 | 1.090915 |
| C14 | C16 | 1.326420 |
| C14 | H40 | 1.083720 |
| C16 | C18 | 1.494292 |
| C17 | C19 | 1.511774 |
| C17 | C20 | 1.465474 |
| C17 | H41 | 1.092267 |
| C19 | C21 | 1.388018 |
| C19 | C22 | 1.389784 |
| C21 | C23 | 1.387549 |
| C21 | H42 | 1.082373 |
| C22 | C24 | 1.385707 |
| C22 | H43 | 1.082552 |
| C23 | C25 | 1.388025 |
| C24 | H44 | 1.081514 |
| C24 | C25 | 1.385307 |
| C25 | H45 | 1.082536 |
| C26 | C27 | 1.389152 |
| C26 | C28 | 1.389977 |
| C27 | H46 | 1.082753 |
| C27 | C29 | 1.386685 |
| C28 | H47 | 1.080459 |
| C28 | C30 | 1.388106 |
| C29 | H48 | 1.082084 |
| C29 | C31 | 1.388602 |
| C30 | H49 | 1.082242 |
| C30 | C31 | 1.387598 |
| C31 | H50 | 1.081722 |
Solvation input
| CPCM Dielectric | -0.03919097Eh |
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 | -1928.16923206 | Eh |
| Nuclear Repulsion | 3472.94736599 | Eh |
| Electronic Energy | -5401.11659805 | Eh |
| One Electron Energy | -9554.84710933 | Eh |
| Two Electron Energy | 4153.73051129 | Eh |
| Potential Energy | -3849.79235202 | Eh |
| Kinetic Energy | 1921.62311997 | Eh |
| Virial Ratio | 2.00340655 | |
| Dispersion correction | -0.032170521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.96088 | -4.97995 | -0.01907 |
| y | 16.70163 | -14.13860 | 2.56303 |
| z | -20.31368 | 21.87948 | 1.56579 |
| μ [Debye] | 7.63437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16923206 | Eh |
| Final Single Point Energy | -1928.20140258 | |
| CPCM Dielectric | -0.03919097 | Eh |
| Nuclear Repulsion | 3472.94736599 | Eh |
| Dispersion correction | -0.032170521 | Eh |
Report data
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