GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF289_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456543 |
| 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 | 1.724911 |
| F2 | C18 | 1.336668 |
| F3 | C18 | 1.337312 |
| F4 | C18 | 1.330963 |
| O5 | C17 | 1.427816 |
| O5 | C15 | 1.346879 |
| O6 | C15 | 1.205580 |
| O7 | C26 | 1.375071 |
| O7 | C23 | 1.369791 |
| N8 | C20 | 1.150070 |
| C9 | C12 | 1.508707 |
| C9 | C10 | 1.486895 |
| C9 | C13 | 1.509473 |
| C9 | C11 | 1.523489 |
| C10 | C14 | 1.477162 |
| C10 | H32 | 1.086732 |
| C10 | C11 | 1.523663 |
| C11 | C15 | 1.468587 |
| C11 | H33 | 1.082914 |
| C12 | H35 | 1.090900 |
| C12 | H34 | 1.091371 |
| C12 | H36 | 1.086554 |
| C13 | H37 | 1.091205 |
| C13 | H38 | 1.090390 |
| C13 | H39 | 1.091092 |
| C14 | C16 | 1.324617 |
| C14 | H40 | 1.083704 |
| C16 | C18 | 1.494256 |
| C17 | C19 | 1.508628 |
| C17 | H41 | 1.094057 |
| C17 | C20 | 1.462473 |
| C19 | C22 | 1.391092 |
| C19 | C21 | 1.386360 |
| C21 | H42 | 1.082339 |
| C21 | C23 | 1.387420 |
| C22 | H43 | 1.083142 |
| C22 | C24 | 1.385425 |
| C23 | C25 | 1.385789 |
| C24 | H44 | 1.081438 |
| C24 | C25 | 1.387954 |
| C25 | H45 | 1.082277 |
| C26 | C28 | 1.387563 |
| C26 | C27 | 1.390329 |
| C27 | C29 | 1.388019 |
| C27 | H46 | 1.082856 |
| C28 | H47 | 1.082621 |
| C28 | C30 | 1.387693 |
| C29 | C31 | 1.388506 |
| C29 | H48 | 1.082624 |
| C30 | H49 | 1.082070 |
| C30 | C31 | 1.388149 |
| C31 | H50 | 1.081718 |
Solvation input
| CPCM Dielectric | -0.03783282Eh |
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 | -1928.17061003 | Eh |
| Nuclear Repulsion | 3315.88350966 | Eh |
| Electronic Energy | -5244.05411969 | Eh |
| One Electron Energy | -9239.38087809 | Eh |
| Two Electron Energy | 3995.32675840 | Eh |
| Potential Energy | -3849.78900545 | Eh |
| Kinetic Energy | 1921.61839542 | Eh |
| Virial Ratio | 2.00340974 | |
| Dispersion correction | -0.028756379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.45997 | -14.45729 | -0.99732 |
| y | -30.07367 | 28.89637 | -1.17730 |
| z | -27.08916 | 24.27573 | -2.81343 |
| μ [Debye] | 8.15599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17061003 | Eh |
| Final Single Point Energy | -1928.19936641 | |
| CPCM Dielectric | -0.03783282 | Eh |
| Nuclear Repulsion | 3315.88350966 | Eh |
| Dispersion correction | -0.028756379 | Eh |
Report data
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