GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456464 |
| 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 | 1.728060 |
| F2 | C18 | 1.338020 |
| F3 | C18 | 1.336824 |
| F4 | C18 | 1.332980 |
| O5 | C17 | 1.418192 |
| O5 | C15 | 1.346673 |
| O6 | C15 | 1.202318 |
| O7 | C26 | 1.368881 |
| O7 | C23 | 1.361959 |
| N8 | C20 | 1.148192 |
| C9 | C13 | 1.511169 |
| C9 | C12 | 1.509341 |
| C9 | C10 | 1.506181 |
| C9 | C11 | 1.500751 |
| C10 | C14 | 1.462269 |
| C10 | H32 | 1.083109 |
| C10 | C11 | 1.536410 |
| C11 | H33 | 1.083957 |
| C11 | C15 | 1.473011 |
| C12 | H34 | 1.091343 |
| C12 | H36 | 1.085344 |
| C12 | H35 | 1.091169 |
| C13 | H38 | 1.091231 |
| C13 | H39 | 1.090591 |
| C13 | H37 | 1.091470 |
| C14 | H40 | 1.082153 |
| C14 | C16 | 1.328532 |
| C16 | C18 | 1.495487 |
| C17 | H41 | 1.093427 |
| C17 | C20 | 1.467284 |
| C17 | C19 | 1.515796 |
| C19 | C21 | 1.385091 |
| C19 | C22 | 1.391896 |
| C21 | C23 | 1.389592 |
| C21 | H42 | 1.083354 |
| C22 | C24 | 1.385069 |
| C22 | H43 | 1.082341 |
| C23 | C25 | 1.387950 |
| C24 | C25 | 1.387405 |
| C24 | H44 | 1.081869 |
| C25 | H45 | 1.082318 |
| C26 | C28 | 1.387382 |
| C26 | C27 | 1.389244 |
| C27 | H46 | 1.082585 |
| C27 | C29 | 1.387295 |
| C28 | H47 | 1.082927 |
| C28 | C30 | 1.387515 |
| C29 | C31 | 1.388594 |
| C29 | H48 | 1.082378 |
| C30 | C31 | 1.387837 |
| C30 | H49 | 1.082422 |
| C31 | H50 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.03213076Eh |
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 | -1928.18427043 | Eh |
| Nuclear Repulsion | 3314.57822283 | Eh |
| Electronic Energy | -5242.76249326 | Eh |
| One Electron Energy | -9236.68960519 | Eh |
| Two Electron Energy | 3993.92711192 | Eh |
| Potential Energy | -3849.81001299 | Eh |
| Kinetic Energy | 1921.62574256 | Eh |
| Virial Ratio | 2.00341301 | |
| Dispersion correction | -0.028301485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.83786 | -14.67076 | -0.83290 |
| y | 5.66916 | -3.97977 | 1.68939 |
| z | -12.32183 | 13.95153 | 1.62970 |
| μ [Debye] | 6.33091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18427043 | Eh |
| Final Single Point Energy | -1928.21257192 | |
| CPCM Dielectric | -0.03213076 | Eh |
| Nuclear Repulsion | 3314.57822283 | Eh |
| Dispersion correction | -0.028301485 | Eh |
Report data
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