GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF387_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456437 |
| 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 | 1.724504 |
| F2 | C18 | 1.336684 |
| F3 | C18 | 1.336173 |
| F4 | C18 | 1.332372 |
| O5 | C15 | 1.345815 |
| O5 | C17 | 1.417644 |
| O6 | C15 | 1.203377 |
| O7 | C26 | 1.373240 |
| O7 | C23 | 1.361168 |
| N8 | C20 | 1.148513 |
| C9 | C11 | 1.523630 |
| C9 | C12 | 1.507017 |
| C9 | C10 | 1.486732 |
| C9 | C13 | 1.509058 |
| C10 | C11 | 1.518937 |
| C10 | H32 | 1.087159 |
| C10 | C14 | 1.477116 |
| C11 | H33 | 1.082985 |
| C11 | C15 | 1.469447 |
| C12 | H34 | 1.091654 |
| C12 | H36 | 1.087396 |
| C12 | H35 | 1.090999 |
| C13 | H37 | 1.091289 |
| C13 | H38 | 1.090318 |
| C13 | H39 | 1.090913 |
| C14 | H40 | 1.083795 |
| C14 | C16 | 1.324762 |
| C16 | C18 | 1.495672 |
| C17 | H41 | 1.094188 |
| C17 | C20 | 1.469555 |
| C17 | C19 | 1.509879 |
| C19 | C22 | 1.389661 |
| C19 | C21 | 1.387898 |
| C21 | H42 | 1.083164 |
| C21 | C23 | 1.390368 |
| C22 | C24 | 1.385939 |
| C22 | H43 | 1.082339 |
| C23 | C25 | 1.388026 |
| C24 | C25 | 1.385925 |
| C24 | H44 | 1.081881 |
| C25 | H45 | 1.082705 |
| C26 | C27 | 1.388737 |
| C26 | C28 | 1.385470 |
| C27 | H46 | 1.083254 |
| C27 | C29 | 1.386665 |
| C28 | H47 | 1.082887 |
| C28 | C30 | 1.388774 |
| C29 | C31 | 1.389218 |
| C29 | H48 | 1.082343 |
| C30 | H49 | 1.082319 |
| C30 | C31 | 1.387398 |
| C31 | H50 | 1.082115 |
Solvation input
| CPCM Dielectric | -0.03552473Eh |
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 | -1928.18581031 | Eh |
| Nuclear Repulsion | 3119.99035697 | Eh |
| Electronic Energy | -5048.17616728 | Eh |
| One Electron Energy | -8848.17418359 | Eh |
| Two Electron Energy | 3799.99801631 | Eh |
| Potential Energy | -3849.82012500 | Eh |
| Kinetic Energy | 1921.63431469 | Eh |
| Virial Ratio | 2.00340934 | |
| Dispersion correction | -0.025215373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.99767 | -30.52363 | 2.47404 |
| y | -31.02091 | 30.60981 | -0.41110 |
| z | -18.71283 | 16.16914 | -2.54368 |
| μ [Debye] | 9.07967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18581031 | Eh |
| Final Single Point Energy | -1928.21102568 | |
| CPCM Dielectric | -0.03552473 | Eh |
| Nuclear Repulsion | 3119.99035697 | Eh |
| Dispersion correction | -0.025215373 | Eh |
Report data
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