GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF242_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456537 |
| 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 | 1.728187 |
| F2 | C18 | 1.332660 |
| F3 | C18 | 1.339371 |
| F4 | C18 | 1.336005 |
| O5 | C17 | 1.422847 |
| O5 | C15 | 1.348070 |
| O6 | C15 | 1.203793 |
| O7 | C23 | 1.364001 |
| O7 | C26 | 1.375695 |
| N8 | C20 | 1.150354 |
| C9 | C13 | 1.511118 |
| C9 | C12 | 1.508931 |
| C9 | C10 | 1.507949 |
| C9 | C11 | 1.498343 |
| C10 | H32 | 1.082837 |
| C10 | C14 | 1.463073 |
| C10 | C11 | 1.537944 |
| C11 | H33 | 1.083830 |
| C11 | C15 | 1.472241 |
| C12 | H35 | 1.090760 |
| C12 | H36 | 1.085240 |
| C12 | H34 | 1.090844 |
| C13 | H39 | 1.090289 |
| C13 | H38 | 1.090854 |
| C13 | H37 | 1.091110 |
| C14 | C16 | 1.328679 |
| C14 | H40 | 1.082524 |
| C16 | C18 | 1.495832 |
| C17 | C19 | 1.512493 |
| C17 | H41 | 1.092790 |
| C17 | C20 | 1.465400 |
| C19 | C21 | 1.384178 |
| C19 | C22 | 1.392552 |
| C21 | C23 | 1.391143 |
| C21 | H42 | 1.083234 |
| C22 | C24 | 1.383591 |
| C22 | H43 | 1.082397 |
| C23 | C25 | 1.387064 |
| C24 | C25 | 1.388605 |
| C24 | H44 | 1.081719 |
| C25 | H45 | 1.081308 |
| C26 | C27 | 1.388384 |
| C26 | C28 | 1.385781 |
| C27 | H46 | 1.082852 |
| C27 | C29 | 1.387112 |
| C28 | H47 | 1.082588 |
| C28 | C30 | 1.388497 |
| C29 | C31 | 1.389230 |
| C29 | H48 | 1.082010 |
| C30 | H49 | 1.082018 |
| C30 | C31 | 1.387618 |
| C31 | H50 | 1.081769 |
Solvation input
| CPCM Dielectric | -0.03845500Eh |
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 | -1928.16950524 | Eh |
| Nuclear Repulsion | 3361.55725776 | Eh |
| Electronic Energy | -5289.72676300 | Eh |
| One Electron Energy | -9331.19748487 | Eh |
| Two Electron Energy | 4041.47072187 | Eh |
| Potential Energy | -3849.77929528 | Eh |
| Kinetic Energy | 1921.60979004 | Eh |
| Virial Ratio | 2.00341366 | |
| Dispersion correction | -0.029654810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.83249 | -12.49760 | -0.66511 |
| y | 7.21658 | -5.96942 | 1.24716 |
| z | -8.94391 | 11.27839 | 2.33448 |
| μ [Debye] | 6.93664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16950524 | Eh |
| Final Single Point Energy | -1928.19916005 | |
| CPCM Dielectric | -0.038455 | Eh |
| Nuclear Repulsion | 3361.55725776 | Eh |
| Dispersion correction | -0.029654810 | Eh |
Report data
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