GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456370 |
| 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 | 1.727781 |
| F2 | C18 | 1.336070 |
| F3 | C18 | 1.331941 |
| F4 | C18 | 1.338443 |
| O5 | C17 | 1.422980 |
| O5 | C15 | 1.344364 |
| O6 | C15 | 1.202368 |
| O7 | C23 | 1.362160 |
| O7 | C26 | 1.370287 |
| N8 | C20 | 1.148574 |
| C9 | C13 | 1.511671 |
| C9 | C10 | 1.507053 |
| C9 | C12 | 1.509885 |
| C9 | C11 | 1.499038 |
| C10 | C14 | 1.464117 |
| C10 | H32 | 1.083009 |
| C10 | C11 | 1.538446 |
| C11 | C15 | 1.473638 |
| C11 | H33 | 1.084153 |
| C12 | H35 | 1.091126 |
| C12 | H34 | 1.090965 |
| C12 | H36 | 1.085166 |
| C13 | H39 | 1.090607 |
| C13 | H37 | 1.091674 |
| C13 | H38 | 1.091178 |
| C14 | C16 | 1.328822 |
| C14 | H40 | 1.082476 |
| C16 | C18 | 1.496897 |
| C17 | C19 | 1.513150 |
| C17 | H41 | 1.092520 |
| C17 | C20 | 1.466161 |
| C19 | C22 | 1.391335 |
| C19 | C21 | 1.387180 |
| C21 | C23 | 1.390256 |
| C21 | H42 | 1.082820 |
| C22 | H43 | 1.082827 |
| C22 | C24 | 1.384959 |
| C23 | C25 | 1.387242 |
| C24 | H44 | 1.081964 |
| C24 | C25 | 1.385639 |
| C25 | H45 | 1.082493 |
| C26 | C27 | 1.389405 |
| C26 | C28 | 1.386820 |
| C27 | H46 | 1.083081 |
| C27 | C29 | 1.387069 |
| C28 | C30 | 1.387976 |
| C28 | H47 | 1.082953 |
| C29 | H48 | 1.082391 |
| C29 | C31 | 1.388827 |
| C30 | C31 | 1.387692 |
| C30 | H49 | 1.082434 |
| C31 | H50 | 1.082058 |
Solvation input
| CPCM Dielectric | -0.03256164Eh |
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 | -1928.18280548 | Eh |
| Nuclear Repulsion | 3359.67597844 | Eh |
| Electronic Energy | -5287.85878392 | Eh |
| One Electron Energy | -9327.61454645 | Eh |
| Two Electron Energy | 4039.75576253 | Eh |
| Potential Energy | -3849.81513387 | Eh |
| Kinetic Energy | 1921.63232839 | Eh |
| Virial Ratio | 2.00340881 | |
| Dispersion correction | -0.029289066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.38122 | -18.98331 | 0.39790 |
| y | 5.72981 | -3.85197 | 1.87784 |
| z | -21.71222 | 22.80930 | 1.09708 |
| μ [Debye] | 5.61974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18280548 | Eh |
| Final Single Point Energy | -1928.21209455 | |
| CPCM Dielectric | -0.03256164 | Eh |
| Nuclear Repulsion | 3359.67597844 | Eh |
| Dispersion correction | -0.029289066 | Eh |
Report data
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