GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF176_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456346 |
| 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 | 1.727981 |
| F2 | C18 | 1.337745 |
| F3 | C18 | 1.332604 |
| F4 | C18 | 1.337785 |
| O5 | C15 | 1.337687 |
| O5 | C17 | 1.423685 |
| O6 | C15 | 1.204442 |
| O7 | C26 | 1.372254 |
| O7 | C23 | 1.360207 |
| N8 | C20 | 1.148632 |
| C9 | C12 | 1.508937 |
| C9 | C13 | 1.508646 |
| C9 | C10 | 1.500987 |
| C9 | C11 | 1.511988 |
| C10 | C14 | 1.470848 |
| C10 | H32 | 1.085292 |
| C10 | C11 | 1.518094 |
| C11 | C15 | 1.477208 |
| C11 | H33 | 1.084656 |
| C12 | H34 | 1.091279 |
| C12 | H35 | 1.091186 |
| C12 | H36 | 1.089463 |
| C13 | H37 | 1.091789 |
| C13 | H39 | 1.091329 |
| C13 | H38 | 1.090637 |
| C14 | C16 | 1.326714 |
| C14 | H40 | 1.082752 |
| C16 | C18 | 1.494249 |
| C17 | H41 | 1.093859 |
| C17 | C20 | 1.468295 |
| C17 | C19 | 1.506255 |
| C19 | C22 | 1.388453 |
| C19 | C21 | 1.388312 |
| C21 | C23 | 1.387828 |
| C21 | H42 | 1.084458 |
| C22 | H43 | 1.082496 |
| C22 | C24 | 1.386872 |
| C23 | C25 | 1.391197 |
| C24 | H44 | 1.082072 |
| C24 | C25 | 1.385740 |
| C25 | H45 | 1.082408 |
| C26 | C28 | 1.385672 |
| C26 | C27 | 1.389249 |
| C27 | C29 | 1.386931 |
| C27 | H46 | 1.083212 |
| C28 | C30 | 1.388775 |
| C28 | H47 | 1.083040 |
| C29 | H48 | 1.082511 |
| C29 | C31 | 1.389302 |
| C30 | H49 | 1.082316 |
| C30 | C31 | 1.387677 |
| C31 | H50 | 1.082128 |
Solvation input
| CPCM Dielectric | -0.03508587Eh |
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 | -1928.18493247 | Eh |
| Nuclear Repulsion | 3331.14747878 | Eh |
| Electronic Energy | -5259.33241125 | Eh |
| One Electron Energy | -9269.82676923 | Eh |
| Two Electron Energy | 4010.49435798 | Eh |
| Potential Energy | -3849.80235363 | Eh |
| Kinetic Energy | 1921.61742116 | Eh |
| Virial Ratio | 2.00341770 | |
| Dispersion correction | -0.029084608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.96778 | -14.03603 | -1.06824 |
| y | 0.89529 | -0.95153 | -0.05624 |
| z | -17.18106 | 18.08411 | 0.90306 |
| μ [Debye] | 3.55835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18493247 | Eh |
| Final Single Point Energy | -1928.21401708 | |
| CPCM Dielectric | -0.03508587 | Eh |
| Nuclear Repulsion | 3331.14747878 | Eh |
| Dispersion correction | -0.029084608 | Eh |
Report data
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