GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456317 |
| 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 | 1.729705 |
| F2 | C18 | 1.337472 |
| F3 | C18 | 1.332366 |
| F4 | C18 | 1.337651 |
| O5 | C17 | 1.420504 |
| O5 | C15 | 1.345712 |
| O6 | C15 | 1.202199 |
| O7 | C23 | 1.360864 |
| O7 | C26 | 1.371373 |
| N8 | C20 | 1.148171 |
| C9 | C12 | 1.509451 |
| C9 | C13 | 1.508717 |
| C9 | C10 | 1.507462 |
| C9 | C11 | 1.514728 |
| C10 | C14 | 1.464932 |
| C10 | C11 | 1.517098 |
| C10 | H32 | 1.083552 |
| C11 | H33 | 1.084293 |
| C11 | C15 | 1.473238 |
| C12 | H36 | 1.087707 |
| C12 | H35 | 1.091437 |
| C12 | H34 | 1.091414 |
| C13 | H39 | 1.091574 |
| C13 | H38 | 1.090365 |
| C13 | H37 | 1.091643 |
| C14 | H40 | 1.080989 |
| C14 | C16 | 1.328788 |
| C16 | C18 | 1.495551 |
| C17 | H41 | 1.094959 |
| C17 | C20 | 1.464452 |
| C17 | C19 | 1.512457 |
| C19 | C22 | 1.386645 |
| C19 | C21 | 1.387628 |
| C21 | C23 | 1.387101 |
| C21 | H42 | 1.083714 |
| C22 | C24 | 1.387267 |
| C22 | H43 | 1.082508 |
| C23 | C25 | 1.390749 |
| C24 | H44 | 1.082046 |
| C24 | C25 | 1.386625 |
| C25 | H45 | 1.082404 |
| C26 | C27 | 1.388694 |
| C26 | C28 | 1.385919 |
| C27 | C29 | 1.387064 |
| C27 | H46 | 1.083245 |
| C28 | H47 | 1.082919 |
| C28 | C30 | 1.388428 |
| C29 | H48 | 1.082352 |
| C29 | C31 | 1.389208 |
| C30 | H49 | 1.082378 |
| C30 | C31 | 1.387485 |
| C31 | H50 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03182304Eh |
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 | -1928.18644867 | Eh |
| Nuclear Repulsion | 3132.62727043 | Eh |
| Electronic Energy | -5060.81371910 | Eh |
| One Electron Energy | -8872.17314393 | Eh |
| Two Electron Energy | 3811.35942483 | Eh |
| Potential Energy | -3849.80414422 | Eh |
| Kinetic Energy | 1921.61769555 | Eh |
| Virial Ratio | 2.00341835 | |
| Dispersion correction | -0.026372217 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.38615 | -15.01323 | -0.62708 |
| y | -52.87673 | 50.95416 | -1.92258 |
| z | 7.32056 | -6.42175 | 0.89880 |
| μ [Debye] | 5.62500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18644867 | Eh |
| Final Single Point Energy | -1928.21282089 | |
| CPCM Dielectric | -0.03182304 | Eh |
| Nuclear Repulsion | 3132.62727043 | Eh |
| Dispersion correction | -0.026372217 | Eh |
Report data
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