GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456387 |
| 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 | 1.728380 |
| F2 | C18 | 1.338904 |
| F3 | C18 | 1.335763 |
| F4 | C18 | 1.332965 |
| O5 | C15 | 1.345860 |
| O5 | C17 | 1.423356 |
| O6 | C15 | 1.202324 |
| O7 | C26 | 1.371677 |
| O7 | C23 | 1.360072 |
| N8 | C20 | 1.148394 |
| C9 | C13 | 1.511565 |
| C9 | C12 | 1.509548 |
| C9 | C10 | 1.506735 |
| C9 | C11 | 1.499993 |
| C10 | H32 | 1.082999 |
| C10 | C14 | 1.463470 |
| C10 | C11 | 1.538278 |
| C11 | C15 | 1.473339 |
| C11 | H33 | 1.084010 |
| C12 | H34 | 1.085339 |
| C12 | H35 | 1.091144 |
| C12 | H36 | 1.091085 |
| C13 | H38 | 1.090742 |
| C13 | H37 | 1.091264 |
| C13 | H39 | 1.091482 |
| C14 | C16 | 1.328795 |
| C14 | H40 | 1.082250 |
| C16 | C18 | 1.496690 |
| C17 | H41 | 1.092907 |
| C17 | C20 | 1.466416 |
| C17 | C19 | 1.513001 |
| C19 | C21 | 1.384240 |
| C19 | C22 | 1.392801 |
| C21 | H42 | 1.083343 |
| C21 | C23 | 1.391546 |
| C22 | H43 | 1.082750 |
| C22 | C24 | 1.383565 |
| C23 | C25 | 1.387815 |
| C24 | C25 | 1.388328 |
| C24 | H44 | 1.082105 |
| C25 | H45 | 1.081481 |
| C26 | C27 | 1.388717 |
| C26 | C28 | 1.385854 |
| C27 | H46 | 1.083082 |
| C27 | C29 | 1.386838 |
| C28 | H47 | 1.082805 |
| C28 | C30 | 1.388401 |
| C29 | C31 | 1.389006 |
| C29 | H48 | 1.082353 |
| C30 | H49 | 1.082296 |
| C30 | C31 | 1.387364 |
| C31 | H50 | 1.082106 |
Solvation input
| CPCM Dielectric | -0.03228548Eh |
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 | -1928.18288870 | Eh |
| Nuclear Repulsion | 3357.16089539 | Eh |
| Electronic Energy | -5285.34378409 | Eh |
| One Electron Energy | -9322.40556262 | Eh |
| Two Electron Energy | 4037.06177853 | Eh |
| Potential Energy | -3849.80875374 | Eh |
| Kinetic Energy | 1921.62586504 | Eh |
| Virial Ratio | 2.00341223 | |
| Dispersion correction | -0.029352572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.05752 | -13.79177 | -0.73425 |
| y | 7.14272 | -5.91904 | 1.22368 |
| z | -7.59289 | 9.72037 | 2.12748 |
| μ [Debye] | 6.51150 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1828887 | Eh |
| Final Single Point Energy | -1928.21224128 | |
| CPCM Dielectric | -0.03228548 | Eh |
| Nuclear Repulsion | 3357.16089539 | Eh |
| Dispersion correction | -0.029352572 | Eh |
Report data
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