GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF109_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456499 |
| 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 | 1.724465 |
| F2 | C18 | 1.338126 |
| F3 | C18 | 1.331589 |
| F4 | C18 | 1.337331 |
| O5 | C17 | 1.419171 |
| O5 | C15 | 1.347709 |
| O6 | C15 | 1.205127 |
| O7 | C23 | 1.369390 |
| O7 | C26 | 1.375087 |
| N8 | C20 | 1.150180 |
| C9 | C13 | 1.510828 |
| C9 | C12 | 1.508172 |
| C9 | C10 | 1.488841 |
| C9 | C11 | 1.517170 |
| C10 | H32 | 1.085600 |
| C10 | C14 | 1.473616 |
| C10 | C11 | 1.531318 |
| C11 | H33 | 1.082850 |
| C11 | C15 | 1.467328 |
| C12 | H35 | 1.090544 |
| C12 | H36 | 1.086062 |
| C12 | H34 | 1.090933 |
| C13 | H38 | 1.090312 |
| C13 | H37 | 1.090963 |
| C13 | H39 | 1.090950 |
| C14 | C16 | 1.326540 |
| C14 | H40 | 1.082841 |
| C16 | C18 | 1.494797 |
| C17 | H41 | 1.093056 |
| C17 | C20 | 1.466627 |
| C17 | C19 | 1.514916 |
| C19 | C22 | 1.390631 |
| C19 | C21 | 1.386839 |
| C21 | C23 | 1.387911 |
| C21 | H42 | 1.083202 |
| C22 | H43 | 1.081795 |
| C22 | C24 | 1.385550 |
| C23 | C25 | 1.387724 |
| C24 | C25 | 1.386438 |
| C24 | H44 | 1.081463 |
| C25 | H45 | 1.082296 |
| C26 | C27 | 1.386567 |
| C26 | C28 | 1.389113 |
| C27 | H46 | 1.082499 |
| C27 | C29 | 1.388425 |
| C28 | C30 | 1.387139 |
| C28 | H47 | 1.081598 |
| C29 | H48 | 1.081993 |
| C29 | C31 | 1.387967 |
| C30 | C31 | 1.388852 |
| C30 | H49 | 1.082129 |
| C31 | H50 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.03914084Eh |
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 | -1928.17056260 | Eh |
| Nuclear Repulsion | 3363.21058972 | Eh |
| Electronic Energy | -5291.38115232 | Eh |
| One Electron Energy | -9334.99423214 | Eh |
| Two Electron Energy | 4043.61307982 | Eh |
| Potential Energy | -3849.78438552 | Eh |
| Kinetic Energy | 1921.61382292 | Eh |
| Virial Ratio | 2.00341210 | |
| Dispersion correction | -0.029459789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.34835 | -11.00660 | -0.65825 |
| y | 9.57636 | -7.51357 | 2.06279 |
| z | -10.62242 | 12.68420 | 2.06178 |
| μ [Debye] | 7.59966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1705626 | Eh |
| Final Single Point Energy | -1928.20002239 | |
| CPCM Dielectric | -0.03914084 | Eh |
| Nuclear Repulsion | 3363.21058972 | Eh |
| Dispersion correction | -0.029459789 | Eh |
Report data
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