GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456430 |
| 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 | 1.724967 |
| F2 | C18 | 1.336538 |
| F3 | C18 | 1.332675 |
| F4 | C18 | 1.337483 |
| O5 | C17 | 1.419159 |
| O5 | C15 | 1.346050 |
| O6 | C15 | 1.204533 |
| O7 | C23 | 1.361917 |
| O7 | C26 | 1.369505 |
| N8 | C20 | 1.148854 |
| C9 | C10 | 1.486695 |
| C9 | C13 | 1.509326 |
| C9 | C11 | 1.523564 |
| C9 | C12 | 1.507399 |
| C10 | H32 | 1.087333 |
| C10 | C14 | 1.477572 |
| C10 | C11 | 1.518673 |
| C11 | C15 | 1.469471 |
| C11 | H33 | 1.083351 |
| C12 | H34 | 1.091428 |
| C12 | H35 | 1.087786 |
| C12 | H36 | 1.091747 |
| C13 | H38 | 1.091638 |
| C13 | H39 | 1.090762 |
| C13 | H37 | 1.091483 |
| C14 | C16 | 1.325331 |
| C14 | H40 | 1.084073 |
| C16 | C18 | 1.495921 |
| C17 | C19 | 1.507415 |
| C17 | C20 | 1.469115 |
| C17 | H41 | 1.093613 |
| C19 | C22 | 1.386912 |
| C19 | C21 | 1.390896 |
| C21 | H42 | 1.084093 |
| C21 | C23 | 1.387631 |
| C22 | H43 | 1.082554 |
| C22 | C24 | 1.388342 |
| C23 | C25 | 1.390767 |
| C24 | C25 | 1.383717 |
| C24 | H44 | 1.081912 |
| C25 | H45 | 1.082814 |
| C26 | C28 | 1.387350 |
| C26 | C27 | 1.389591 |
| C27 | H46 | 1.083292 |
| C27 | C29 | 1.387444 |
| C28 | H47 | 1.083021 |
| C28 | C30 | 1.387923 |
| C29 | C31 | 1.389016 |
| C29 | H48 | 1.082450 |
| C30 | C31 | 1.387913 |
| C30 | H49 | 1.082647 |
| C31 | H50 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03517637Eh |
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 | -1928.18630649 | Eh |
| Nuclear Repulsion | 3167.83072865 | Eh |
| Electronic Energy | -5096.01703514 | Eh |
| One Electron Energy | -8944.08031487 | Eh |
| Two Electron Energy | 3848.06327973 | Eh |
| Potential Energy | -3849.79643511 | Eh |
| Kinetic Energy | 1921.61012862 | Eh |
| Virial Ratio | 2.00342222 | |
| Dispersion correction | -0.025393392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.07705 | -25.56413 | 1.51292 |
| y | -4.41030 | 5.96695 | 1.55665 |
| z | 34.96727 | -32.16649 | 2.80078 |
| μ [Debye] | 9.00689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18630649 | Eh |
| Final Single Point Energy | -1928.21169988 | |
| CPCM Dielectric | -0.03517637 | Eh |
| Nuclear Repulsion | 3167.83072865 | Eh |
| Dispersion correction | -0.025393392 | Eh |
Report data
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