GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456363 |
| 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 | 1.730086 |
| F2 | C18 | 1.337351 |
| F3 | C18 | 1.338063 |
| F4 | C18 | 1.331858 |
| O5 | C15 | 1.343862 |
| O5 | C17 | 1.422231 |
| O6 | C15 | 1.203587 |
| O7 | C23 | 1.362587 |
| O7 | C26 | 1.369285 |
| N8 | C20 | 1.148238 |
| C9 | C12 | 1.507851 |
| C9 | C11 | 1.512939 |
| C9 | C13 | 1.509793 |
| C9 | C10 | 1.502804 |
| C10 | C14 | 1.464041 |
| C10 | H32 | 1.083124 |
| C10 | C11 | 1.528281 |
| C11 | C15 | 1.472929 |
| C11 | H33 | 1.083249 |
| C12 | H34 | 1.090430 |
| C12 | H36 | 1.085672 |
| C12 | H35 | 1.090781 |
| C13 | H39 | 1.091548 |
| C13 | H37 | 1.091214 |
| C13 | H38 | 1.090187 |
| C14 | H40 | 1.081422 |
| C14 | C16 | 1.328982 |
| C16 | C18 | 1.495242 |
| C17 | C20 | 1.464178 |
| C17 | H41 | 1.094551 |
| C17 | C19 | 1.510402 |
| C19 | C22 | 1.386528 |
| C19 | C21 | 1.389599 |
| C21 | C23 | 1.385792 |
| C21 | H42 | 1.084168 |
| C22 | H43 | 1.082288 |
| C22 | C24 | 1.388088 |
| C23 | C25 | 1.391272 |
| C24 | H44 | 1.081809 |
| C24 | C25 | 1.385135 |
| C25 | H45 | 1.082498 |
| C26 | C27 | 1.389577 |
| C26 | C28 | 1.387456 |
| C27 | H46 | 1.083007 |
| C27 | C29 | 1.387409 |
| C28 | C30 | 1.387337 |
| C28 | H47 | 1.082920 |
| C29 | H48 | 1.082430 |
| C29 | C31 | 1.388592 |
| C30 | H49 | 1.082327 |
| C30 | C31 | 1.387924 |
| C31 | H50 | 1.081960 |
Solvation input
| CPCM Dielectric | -0.03087816Eh |
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 | -1928.18800986 | Eh |
| Nuclear Repulsion | 3049.91503883 | Eh |
| Electronic Energy | -4978.10304869 | Eh |
| One Electron Energy | -8706.77076731 | Eh |
| Two Electron Energy | 3728.66771862 | Eh |
| Potential Energy | -3849.80628312 | Eh |
| Kinetic Energy | 1921.61827326 | Eh |
| Virial Ratio | 2.00341886 | |
| Dispersion correction | -0.024107425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.97173 | -6.27699 | -0.30526 |
| y | -46.85460 | 46.07458 | -0.78002 |
| z | 37.65805 | -35.23935 | 2.41870 |
| μ [Debye] | 6.50607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18800986 | Eh |
| Final Single Point Energy | -1928.21211729 | |
| CPCM Dielectric | -0.03087816 | Eh |
| Nuclear Repulsion | 3049.91503883 | Eh |
| Dispersion correction | -0.024107425 | Eh |
Report data
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