GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF335_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456417 |
| 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 | 1.729836 |
| F2 | C18 | 1.337141 |
| F3 | C18 | 1.331930 |
| F4 | C18 | 1.338512 |
| O5 | C15 | 1.345255 |
| O5 | C17 | 1.418302 |
| O6 | C15 | 1.203365 |
| O7 | C23 | 1.361854 |
| O7 | C26 | 1.371969 |
| N8 | C20 | 1.148690 |
| C9 | C10 | 1.506536 |
| C9 | C11 | 1.513712 |
| C9 | C13 | 1.508565 |
| C9 | C12 | 1.507674 |
| C10 | C14 | 1.464467 |
| C10 | H32 | 1.083396 |
| C10 | C11 | 1.519478 |
| C11 | C15 | 1.473399 |
| C11 | H33 | 1.083971 |
| C12 | H34 | 1.091423 |
| C12 | H36 | 1.091295 |
| C12 | H35 | 1.087696 |
| C13 | H37 | 1.091703 |
| C13 | H39 | 1.091559 |
| C13 | H38 | 1.090196 |
| C14 | H40 | 1.080899 |
| C14 | C16 | 1.329276 |
| C16 | C18 | 1.496070 |
| C17 | C19 | 1.509149 |
| C17 | H41 | 1.093941 |
| C17 | C20 | 1.468830 |
| C19 | C22 | 1.387521 |
| C19 | C21 | 1.389340 |
| C21 | C23 | 1.387498 |
| C21 | H42 | 1.083821 |
| C22 | C24 | 1.387709 |
| C22 | H43 | 1.082609 |
| C23 | C25 | 1.391659 |
| C24 | H44 | 1.081966 |
| C24 | C25 | 1.384912 |
| C25 | H45 | 1.082455 |
| C26 | C28 | 1.389124 |
| C26 | C27 | 1.386137 |
| C27 | C29 | 1.388549 |
| C27 | H46 | 1.082913 |
| C28 | H47 | 1.083147 |
| C28 | C30 | 1.386801 |
| C29 | C31 | 1.387430 |
| C29 | H48 | 1.082371 |
| C30 | H49 | 1.082394 |
| C30 | C31 | 1.388954 |
| C31 | H50 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.03388630Eh |
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 | -1928.18798127 | Eh |
| Nuclear Repulsion | 2998.37515692 | Eh |
| Electronic Energy | -4926.56313819 | Eh |
| One Electron Energy | -8603.98380383 | Eh |
| Two Electron Energy | 3677.42066564 | Eh |
| Potential Energy | -3849.78989330 | Eh |
| Kinetic Energy | 1921.60191203 | Eh |
| Virial Ratio | 2.00342738 | |
| Dispersion correction | -0.023446089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.69751 | -26.21832 | 1.47919 |
| y | -29.82166 | 29.64219 | -0.17947 |
| z | 47.31791 | -43.29911 | 4.01880 |
| μ [Debye] | 10.89449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18798127 | Eh |
| Final Single Point Energy | -1928.21142736 | |
| CPCM Dielectric | -0.0338863 | Eh |
| Nuclear Repulsion | 2998.37515692 | Eh |
| Dispersion correction | -0.023446089 | Eh |
Report data
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