GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF181_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456523 |
| 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 | 1.727691 |
| F2 | C18 | 1.338269 |
| F3 | C18 | 1.337657 |
| F4 | C18 | 1.331897 |
| O5 | C17 | 1.423863 |
| O5 | C15 | 1.336060 |
| O6 | C15 | 1.206854 |
| O7 | C26 | 1.375832 |
| O7 | C23 | 1.364854 |
| N8 | C20 | 1.150063 |
| C9 | C10 | 1.501580 |
| C9 | C13 | 1.507756 |
| C9 | C11 | 1.511531 |
| C9 | C12 | 1.508573 |
| C10 | C11 | 1.518451 |
| C10 | H32 | 1.085189 |
| C10 | C14 | 1.471276 |
| C11 | H33 | 1.084520 |
| C11 | C15 | 1.475981 |
| C12 | H35 | 1.089479 |
| C12 | H36 | 1.091146 |
| C12 | H34 | 1.090963 |
| C13 | H38 | 1.091284 |
| C13 | H39 | 1.090176 |
| C13 | H37 | 1.091058 |
| C14 | H40 | 1.082868 |
| C14 | C16 | 1.326899 |
| C16 | C18 | 1.493422 |
| C17 | H41 | 1.093588 |
| C17 | C20 | 1.466942 |
| C17 | C19 | 1.504966 |
| C19 | C22 | 1.389658 |
| C19 | C21 | 1.386098 |
| C21 | H42 | 1.083457 |
| C21 | C23 | 1.388499 |
| C22 | H43 | 1.082880 |
| C22 | C24 | 1.385659 |
| C23 | C25 | 1.388907 |
| C24 | C25 | 1.387727 |
| C24 | H44 | 1.081565 |
| C25 | H45 | 1.082136 |
| C26 | C28 | 1.385887 |
| C26 | C27 | 1.388712 |
| C27 | C29 | 1.387110 |
| C27 | H46 | 1.082962 |
| C28 | C30 | 1.388502 |
| C28 | H47 | 1.082665 |
| C29 | H48 | 1.082040 |
| C29 | C31 | 1.389432 |
| C30 | H49 | 1.082056 |
| C30 | C31 | 1.387799 |
| C31 | H50 | 1.081726 |
Solvation input
| CPCM Dielectric | -0.04058088Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17118447 | Eh |
| Nuclear Repulsion | 3289.03907601 | Eh |
| Electronic Energy | -5217.21026048 | Eh |
| One Electron Energy | -9185.36036126 | Eh |
| Two Electron Energy | 3968.15010079 | Eh |
| Potential Energy | -3849.78499480 | Eh |
| Kinetic Energy | 1921.61381033 | Eh |
| Virial Ratio | 2.00341243 | |
| Dispersion correction | -0.028565111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.50629 | -18.85917 | -1.35288 |
| y | 4.29057 | -4.41600 | -0.12543 |
| z | 2.18558 | -2.49850 | -0.31292 |
| μ [Debye] | 3.54390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17118447 | Eh |
| Final Single Point Energy | -1928.19974958 | |
| CPCM Dielectric | -0.04058088 | Eh |
| Nuclear Repulsion | 3289.03907601 | Eh |
| Dispersion correction | -0.028565111 | Eh |
Report data
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