GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456468 |
| 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 | 1.727042 |
| F2 | C18 | 1.334891 |
| F3 | C18 | 1.333041 |
| F4 | C18 | 1.339927 |
| O5 | C15 | 1.338695 |
| O5 | C17 | 1.420274 |
| O6 | C15 | 1.204364 |
| O7 | C23 | 1.363718 |
| O7 | C26 | 1.370170 |
| N8 | C20 | 1.148326 |
| C9 | C12 | 1.509894 |
| C9 | C10 | 1.505914 |
| C9 | C13 | 1.510179 |
| C9 | C11 | 1.513452 |
| C10 | H32 | 1.084080 |
| C10 | C14 | 1.466207 |
| C10 | C11 | 1.525588 |
| C11 | C15 | 1.474680 |
| C11 | H33 | 1.083556 |
| C12 | H35 | 1.091372 |
| C12 | H36 | 1.086234 |
| C12 | H34 | 1.091331 |
| C13 | H37 | 1.090271 |
| C13 | H38 | 1.091683 |
| C13 | H39 | 1.091413 |
| C14 | C16 | 1.329359 |
| C14 | H40 | 1.081367 |
| C16 | C18 | 1.497837 |
| C17 | H41 | 1.095200 |
| C17 | C20 | 1.464560 |
| C17 | C19 | 1.512168 |
| C19 | C22 | 1.387491 |
| C19 | C21 | 1.387117 |
| C21 | C23 | 1.387230 |
| C21 | H42 | 1.083377 |
| C22 | H43 | 1.082715 |
| C22 | C24 | 1.387119 |
| C23 | C25 | 1.387728 |
| C24 | C25 | 1.386162 |
| C24 | H44 | 1.081910 |
| C25 | H45 | 1.082707 |
| C26 | C28 | 1.390900 |
| C26 | C27 | 1.387382 |
| C27 | C29 | 1.387278 |
| C27 | H46 | 1.082941 |
| C28 | C30 | 1.387809 |
| C28 | H47 | 1.082842 |
| C29 | C31 | 1.387572 |
| C29 | H48 | 1.082144 |
| C30 | H49 | 1.082543 |
| C30 | C31 | 1.388095 |
| C31 | H50 | 1.081634 |
Solvation input
| CPCM Dielectric | -0.03429296Eh |
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 | -1928.18240343 | Eh |
| Nuclear Repulsion | 3443.31504056 | Eh |
| Electronic Energy | -5371.49744398 | Eh |
| One Electron Energy | -9493.36384748 | Eh |
| Two Electron Energy | 4121.86640350 | Eh |
| Potential Energy | -3849.79326435 | Eh |
| Kinetic Energy | 1921.61086092 | Eh |
| Virial Ratio | 2.00341981 | |
| Dispersion correction | -0.032859433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.10603 | -16.98617 | 0.11986 |
| y | 13.38620 | -12.13075 | 1.25545 |
| z | 20.88516 | -18.89927 | 1.98588 |
| μ [Debye] | 5.97957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18240343 | Eh |
| Final Single Point Energy | -1928.21526286 | |
| CPCM Dielectric | -0.03429296 | Eh |
| Nuclear Repulsion | 3443.31504056 | Eh |
| Dispersion correction | -0.032859433 | Eh |
Report data
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