GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456497 |
| 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 | 1.726788 |
| F2 | C18 | 1.333038 |
| F3 | C18 | 1.336401 |
| F4 | C18 | 1.339807 |
| O5 | C15 | 1.336772 |
| O5 | C17 | 1.423394 |
| O6 | C15 | 1.206610 |
| O7 | C23 | 1.363866 |
| O7 | C26 | 1.377190 |
| N8 | C20 | 1.150309 |
| C9 | C12 | 1.508528 |
| C9 | C13 | 1.508507 |
| C9 | C10 | 1.498544 |
| C9 | C11 | 1.514301 |
| C10 | H32 | 1.085339 |
| C10 | C14 | 1.470463 |
| C10 | C11 | 1.517868 |
| C11 | C15 | 1.475969 |
| C11 | H33 | 1.084336 |
| C12 | H34 | 1.090830 |
| C12 | H35 | 1.089110 |
| C12 | H36 | 1.090956 |
| C13 | H37 | 1.090231 |
| C13 | H39 | 1.091257 |
| C13 | H38 | 1.090970 |
| C14 | C16 | 1.325809 |
| C14 | H40 | 1.082938 |
| C16 | C18 | 1.491972 |
| C17 | C19 | 1.506697 |
| C17 | C20 | 1.466952 |
| C17 | H41 | 1.093695 |
| C19 | C21 | 1.388464 |
| C19 | C22 | 1.388846 |
| C21 | C23 | 1.389097 |
| C21 | H42 | 1.084269 |
| C22 | H43 | 1.082179 |
| C22 | C24 | 1.386298 |
| C23 | C25 | 1.390716 |
| C24 | C25 | 1.386198 |
| C24 | H44 | 1.081605 |
| C25 | H45 | 1.081707 |
| C26 | C27 | 1.388800 |
| C26 | C28 | 1.385881 |
| C27 | C29 | 1.386635 |
| C27 | H46 | 1.081141 |
| C28 | H47 | 1.082583 |
| C28 | C30 | 1.388708 |
| C29 | H48 | 1.082082 |
| C29 | C31 | 1.389012 |
| C30 | H49 | 1.081942 |
| C30 | C31 | 1.387544 |
| C31 | H50 | 1.081661 |
Solvation input
| CPCM Dielectric | -0.04068721Eh |
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 | -1928.17154659 | Eh |
| Nuclear Repulsion | 3364.85835752 | Eh |
| Electronic Energy | -5293.02990411 | Eh |
| One Electron Energy | -9337.01124986 | Eh |
| Two Electron Energy | 4043.98134575 | Eh |
| Potential Energy | -3849.78592514 | Eh |
| Kinetic Energy | 1921.61437855 | Eh |
| Virial Ratio | 2.00341232 | |
| Dispersion correction | -0.030099211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.39822 | -9.87468 | -1.47646 |
| y | 4.63151 | -4.79127 | -0.15976 |
| z | -15.48663 | 16.55995 | 1.07332 |
| μ [Debye] | 4.65744 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17154659 | Eh |
| Final Single Point Energy | -1928.2016458 | |
| CPCM Dielectric | -0.04068721 | Eh |
| Nuclear Repulsion | 3364.85835752 | Eh |
| Dispersion correction | -0.030099211 | Eh |
Report data
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