GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF166_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456517 |
| 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 | 1.726849 |
| F2 | C18 | 1.339158 |
| F3 | C18 | 1.335195 |
| F4 | C18 | 1.334678 |
| O5 | C15 | 1.333360 |
| O5 | C17 | 1.418638 |
| O6 | C15 | 1.206652 |
| O7 | C26 | 1.374135 |
| O7 | C23 | 1.367259 |
| N8 | C20 | 1.150303 |
| C9 | C10 | 1.504571 |
| C9 | C12 | 1.509890 |
| C9 | C13 | 1.510456 |
| C9 | C11 | 1.513397 |
| C10 | H32 | 1.083777 |
| C10 | C14 | 1.464271 |
| C10 | C11 | 1.530076 |
| C11 | C15 | 1.474071 |
| C11 | H33 | 1.083313 |
| C12 | H34 | 1.086278 |
| C12 | H36 | 1.090877 |
| C12 | H35 | 1.090907 |
| C13 | H37 | 1.091217 |
| C13 | H38 | 1.090908 |
| C13 | H39 | 1.090096 |
| C14 | C16 | 1.328233 |
| C14 | H40 | 1.079643 |
| C16 | C18 | 1.496848 |
| C17 | C19 | 1.508067 |
| C17 | C20 | 1.466400 |
| C17 | H41 | 1.093828 |
| C19 | C21 | 1.391808 |
| C19 | C22 | 1.386313 |
| C21 | H42 | 1.084209 |
| C21 | C23 | 1.386731 |
| C22 | C24 | 1.388511 |
| C22 | H43 | 1.082225 |
| C23 | C25 | 1.390550 |
| C24 | C25 | 1.383949 |
| C24 | H44 | 1.081496 |
| C25 | H45 | 1.082526 |
| C26 | C27 | 1.387195 |
| C26 | C28 | 1.388847 |
| C27 | C29 | 1.387819 |
| C27 | H46 | 1.082558 |
| C28 | H47 | 1.080995 |
| C28 | C30 | 1.387699 |
| C29 | H48 | 1.082041 |
| C29 | C31 | 1.388387 |
| C30 | H49 | 1.082192 |
| C30 | C31 | 1.388692 |
| C31 | H50 | 1.081716 |
Solvation input
| CPCM Dielectric | -0.04179622Eh |
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 | -1928.17100556 | Eh |
| Nuclear Repulsion | 3401.96836425 | Eh |
| Electronic Energy | -5330.13936980 | Eh |
| One Electron Energy | -9409.52333135 | Eh |
| Two Electron Energy | 4079.38396155 | Eh |
| Potential Energy | -3849.77663842 | Eh |
| Kinetic Energy | 1921.60563287 | Eh |
| Virial Ratio | 2.00341661 | |
| Dispersion correction | -0.031659600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.83309 | -4.36441 | -1.53132 |
| y | 7.73699 | -7.69937 | 0.03761 |
| z | -30.42370 | 30.90456 | 0.48085 |
| μ [Debye] | 4.08082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17100556 | Eh |
| Final Single Point Energy | -1928.20266516 | |
| CPCM Dielectric | -0.04179622 | Eh |
| Nuclear Repulsion | 3401.96836425 | Eh |
| Dispersion correction | -0.031659600 | Eh |
Report data
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