GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456485 |
| 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 | 1.726722 |
| F2 | C18 | 1.332735 |
| F3 | C18 | 1.337803 |
| F4 | C18 | 1.337400 |
| O5 | C17 | 1.420839 |
| O5 | C15 | 1.336442 |
| O6 | C15 | 1.205302 |
| O7 | C26 | 1.372452 |
| O7 | C23 | 1.360583 |
| N8 | C20 | 1.148100 |
| C9 | C10 | 1.492399 |
| C9 | C12 | 1.508601 |
| C9 | C13 | 1.510729 |
| C9 | C11 | 1.520481 |
| C10 | C14 | 1.475173 |
| C10 | H32 | 1.085995 |
| C10 | C11 | 1.525947 |
| C11 | H33 | 1.083539 |
| C11 | C15 | 1.472908 |
| C12 | H34 | 1.086607 |
| C12 | H36 | 1.091290 |
| C12 | H35 | 1.091384 |
| C13 | H37 | 1.091564 |
| C13 | H38 | 1.091778 |
| C13 | H39 | 1.090823 |
| C14 | C16 | 1.326573 |
| C14 | H40 | 1.083210 |
| C16 | C18 | 1.495666 |
| C17 | C20 | 1.468959 |
| C17 | H41 | 1.093999 |
| C17 | C19 | 1.506954 |
| C19 | C21 | 1.391704 |
| C19 | C22 | 1.385273 |
| C21 | C23 | 1.386863 |
| C21 | H42 | 1.083974 |
| C22 | H43 | 1.082376 |
| C22 | C24 | 1.389252 |
| C23 | C25 | 1.391973 |
| C24 | C25 | 1.382698 |
| C24 | H44 | 1.081836 |
| C25 | H45 | 1.082801 |
| C26 | C27 | 1.385631 |
| C26 | C28 | 1.389030 |
| C27 | C29 | 1.388486 |
| C27 | H46 | 1.082851 |
| C28 | H47 | 1.083292 |
| C28 | C30 | 1.386973 |
| C29 | H48 | 1.082317 |
| C29 | C31 | 1.387425 |
| C30 | H49 | 1.082371 |
| C30 | C31 | 1.389229 |
| C31 | H50 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.03561459Eh |
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 | -1928.18355529 | Eh |
| Nuclear Repulsion | 3423.52536793 | Eh |
| Electronic Energy | -5351.70892323 | Eh |
| One Electron Energy | -9453.42268505 | Eh |
| Two Electron Energy | 4101.71376183 | Eh |
| Potential Energy | -3849.80642818 | Eh |
| Kinetic Energy | 1921.62287289 | Eh |
| Virial Ratio | 2.00341414 | |
| Dispersion correction | -0.031997136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.60280 | 11.42296 | -2.17984 |
| y | 2.17549 | -2.24989 | -0.07440 |
| z | -34.36466 | 34.92254 | 0.55788 |
| μ [Debye] | 5.72241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18355529 | Eh |
| Final Single Point Energy | -1928.21555243 | |
| CPCM Dielectric | -0.03561459 | Eh |
| Nuclear Repulsion | 3423.52536793 | Eh |
| Dispersion correction | -0.031997136 | Eh |
Report data
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