GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF163_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456516 |
| 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 | 1.724790 |
| F2 | C18 | 1.332060 |
| F3 | C18 | 1.335583 |
| F4 | C18 | 1.337793 |
| O5 | C15 | 1.347278 |
| O5 | C17 | 1.426002 |
| O6 | C15 | 1.205076 |
| O7 | C26 | 1.374777 |
| O7 | C23 | 1.369101 |
| N8 | C20 | 1.150027 |
| C9 | C13 | 1.508986 |
| C9 | C10 | 1.485953 |
| C9 | C12 | 1.507900 |
| C9 | C11 | 1.526348 |
| C10 | C14 | 1.476365 |
| C10 | C11 | 1.519595 |
| C10 | H32 | 1.086899 |
| C11 | C15 | 1.468652 |
| C11 | H33 | 1.082959 |
| C12 | H36 | 1.091197 |
| C12 | H35 | 1.087581 |
| C12 | H34 | 1.090950 |
| C13 | H39 | 1.090903 |
| C13 | H38 | 1.090301 |
| C13 | H37 | 1.091282 |
| C14 | C16 | 1.324369 |
| C14 | H40 | 1.083850 |
| C16 | C18 | 1.493911 |
| C17 | C19 | 1.510320 |
| C17 | C20 | 1.463337 |
| C17 | H41 | 1.094755 |
| C19 | C22 | 1.390350 |
| C19 | C21 | 1.386039 |
| C21 | H42 | 1.082750 |
| C21 | C23 | 1.388029 |
| C22 | H43 | 1.083140 |
| C22 | C24 | 1.386018 |
| C23 | C25 | 1.386805 |
| C24 | H44 | 1.081533 |
| C24 | C25 | 1.387540 |
| C25 | H45 | 1.082469 |
| C26 | C28 | 1.387219 |
| C26 | C27 | 1.390248 |
| C27 | C29 | 1.387543 |
| C27 | H46 | 1.082766 |
| C28 | H47 | 1.082617 |
| C28 | C30 | 1.387717 |
| C29 | C31 | 1.388671 |
| C29 | H48 | 1.082267 |
| C30 | C31 | 1.388047 |
| C30 | H49 | 1.082061 |
| C31 | H50 | 1.081666 |
Solvation input
| CPCM Dielectric | -0.03791037Eh |
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 | -1928.17060117 | Eh |
| Nuclear Repulsion | 3306.85651565 | Eh |
| Electronic Energy | -5235.02711682 | Eh |
| One Electron Energy | -9221.44027864 | Eh |
| Two Electron Energy | 3986.41316183 | Eh |
| Potential Energy | -3849.78214912 | Eh |
| Kinetic Energy | 1921.61154795 | Eh |
| Virial Ratio | 2.00341331 | |
| Dispersion correction | -0.028001087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.84139 | -24.30986 | -0.46846 |
| y | -9.49319 | 9.97756 | 0.48437 |
| z | -27.21903 | 24.45147 | -2.76756 |
| μ [Debye] | 7.24010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17060117 | Eh |
| Final Single Point Energy | -1928.19860225 | |
| CPCM Dielectric | -0.03791037 | Eh |
| Nuclear Repulsion | 3306.85651565 | Eh |
| Dispersion correction | -0.028001087 | Eh |
Report data
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