GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF216_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456531 |
| 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 | 1.727566 |
| F2 | C18 | 1.336806 |
| F3 | C18 | 1.338325 |
| F4 | C18 | 1.332432 |
| O5 | C17 | 1.423165 |
| O5 | C15 | 1.345809 |
| O6 | C15 | 1.205100 |
| O7 | C23 | 1.370780 |
| O7 | C26 | 1.373717 |
| N8 | C20 | 1.150203 |
| C9 | C13 | 1.510421 |
| C9 | C12 | 1.508300 |
| C9 | C10 | 1.500978 |
| C9 | C11 | 1.509225 |
| C10 | H32 | 1.083216 |
| C10 | C14 | 1.462983 |
| C10 | C11 | 1.532719 |
| C11 | H33 | 1.082943 |
| C11 | C15 | 1.471104 |
| C12 | H35 | 1.090737 |
| C12 | H36 | 1.085775 |
| C12 | H34 | 1.090856 |
| C13 | H38 | 1.090164 |
| C13 | H37 | 1.090963 |
| C13 | H39 | 1.090973 |
| C14 | C16 | 1.328453 |
| C14 | H40 | 1.081433 |
| C16 | C18 | 1.494773 |
| C17 | C19 | 1.512480 |
| C17 | H41 | 1.092530 |
| C17 | C20 | 1.465640 |
| C19 | C22 | 1.390532 |
| C19 | C21 | 1.387975 |
| C21 | C23 | 1.386460 |
| C21 | H42 | 1.083007 |
| C22 | C24 | 1.386060 |
| C22 | H43 | 1.082574 |
| C23 | C25 | 1.387814 |
| C24 | H44 | 1.081574 |
| C24 | C25 | 1.386169 |
| C25 | H45 | 1.082590 |
| C26 | C27 | 1.387887 |
| C26 | C28 | 1.389320 |
| C27 | H46 | 1.082611 |
| C27 | C29 | 1.387412 |
| C28 | C30 | 1.388096 |
| C28 | H47 | 1.082134 |
| C29 | H48 | 1.082051 |
| C29 | C31 | 1.388326 |
| C30 | H49 | 1.081803 |
| C30 | C31 | 1.388239 |
| C31 | H50 | 1.081674 |
Solvation input
| CPCM Dielectric | -0.03839490Eh |
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 | -1928.17202913 | Eh |
| Nuclear Repulsion | 3301.17774433 | Eh |
| Electronic Energy | -5229.34977346 | Eh |
| One Electron Energy | -9210.21629299 | Eh |
| Two Electron Energy | 3980.86651953 | Eh |
| Potential Energy | -3849.77721914 | Eh |
| Kinetic Energy | 1921.60519001 | Eh |
| Virial Ratio | 2.00341737 | |
| Dispersion correction | -0.027247357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.98332 | -17.06392 | -0.08060 |
| y | 8.20416 | -6.38431 | 1.81986 |
| z | -7.18850 | 9.52524 | 2.33674 |
| μ [Debye] | 7.53107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17202913 | Eh |
| Final Single Point Energy | -1928.19927649 | |
| CPCM Dielectric | -0.0383949 | Eh |
| Nuclear Repulsion | 3301.17774433 | Eh |
| Dispersion correction | -0.027247357 | Eh |
Report data
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