GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF230_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456534 |
| 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 | 1.721531 |
| F2 | C18 | 1.331434 |
| F3 | C18 | 1.335218 |
| F4 | C18 | 1.340910 |
| O5 | C17 | 1.423406 |
| O5 | C15 | 1.346807 |
| O6 | C15 | 1.205717 |
| O7 | C23 | 1.364146 |
| O7 | C26 | 1.378692 |
| N8 | C20 | 1.150417 |
| C9 | C12 | 1.507468 |
| C9 | C10 | 1.485235 |
| C9 | C13 | 1.509970 |
| C9 | C11 | 1.523193 |
| C10 | H32 | 1.086919 |
| C10 | C14 | 1.476929 |
| C10 | C11 | 1.524606 |
| C11 | H33 | 1.082839 |
| C11 | C15 | 1.468656 |
| C12 | H35 | 1.090810 |
| C12 | H36 | 1.086929 |
| C12 | H34 | 1.091334 |
| C13 | H38 | 1.091229 |
| C13 | H39 | 1.090327 |
| C13 | H37 | 1.090888 |
| C14 | H40 | 1.084084 |
| C14 | C16 | 1.325319 |
| C16 | C18 | 1.495588 |
| C17 | C19 | 1.511516 |
| C17 | C20 | 1.466097 |
| C17 | H41 | 1.092692 |
| C19 | C21 | 1.384400 |
| C19 | C22 | 1.392699 |
| C21 | H42 | 1.083283 |
| C21 | C23 | 1.392017 |
| C22 | C24 | 1.382856 |
| C22 | H43 | 1.082649 |
| C23 | C25 | 1.387025 |
| C24 | H44 | 1.081841 |
| C24 | C25 | 1.388767 |
| C25 | H45 | 1.081719 |
| C26 | C27 | 1.385245 |
| C26 | C28 | 1.387244 |
| C27 | H46 | 1.081663 |
| C27 | C29 | 1.388803 |
| C28 | H47 | 1.082806 |
| C28 | C30 | 1.387498 |
| C29 | C31 | 1.387656 |
| C29 | H48 | 1.081996 |
| C30 | C31 | 1.389363 |
| C30 | H49 | 1.081885 |
| C31 | H50 | 1.081788 |
Solvation input
| CPCM Dielectric | -0.04100889Eh |
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 | -1928.16882222 | Eh |
| Nuclear Repulsion | 3423.79247039 | Eh |
| Electronic Energy | -5351.96129262 | Eh |
| One Electron Energy | -9457.22505415 | Eh |
| Two Electron Energy | 4105.26376154 | Eh |
| Potential Energy | -3849.79991460 | Eh |
| Kinetic Energy | 1921.63109237 | Eh |
| Virial Ratio | 2.00340218 | |
| Dispersion correction | -0.030945165 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.37222 | -10.72387 | -0.35165 |
| y | 11.41156 | -10.02752 | 1.38404 |
| z | 3.20055 | -0.04235 | 3.15820 |
| μ [Debye] | 8.80997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16882222 | Eh |
| Final Single Point Energy | -1928.19976739 | |
| CPCM Dielectric | -0.04100889 | Eh |
| Nuclear Repulsion | 3423.79247039 | Eh |
| Dispersion correction | -0.030945165 | Eh |
Report data
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