GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456586 |
| 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 | 1.724935 |
| F2 | C18 | 1.336397 |
| F3 | C18 | 1.338804 |
| F4 | C18 | 1.331227 |
| O5 | C17 | 1.422643 |
| O5 | C15 | 1.345866 |
| O6 | C15 | 1.205803 |
| O7 | C23 | 1.367005 |
| O7 | C26 | 1.371362 |
| N8 | C20 | 1.150668 |
| C9 | C12 | 1.507321 |
| C9 | C10 | 1.485727 |
| C9 | C13 | 1.509703 |
| C9 | C11 | 1.523342 |
| C10 | H32 | 1.086796 |
| C10 | C14 | 1.477003 |
| C10 | C11 | 1.524184 |
| C11 | H33 | 1.082827 |
| C11 | C15 | 1.468506 |
| C12 | H36 | 1.086856 |
| C12 | H34 | 1.091272 |
| C12 | H35 | 1.090748 |
| C13 | H38 | 1.090218 |
| C13 | H37 | 1.091260 |
| C13 | H39 | 1.090853 |
| C14 | H40 | 1.083805 |
| C14 | C16 | 1.324851 |
| C16 | C18 | 1.495195 |
| C17 | H41 | 1.092355 |
| C17 | C20 | 1.466324 |
| C17 | C19 | 1.510690 |
| C19 | C22 | 1.390882 |
| C19 | C21 | 1.387381 |
| C21 | C23 | 1.388981 |
| C21 | H42 | 1.082732 |
| C22 | H43 | 1.082640 |
| C22 | C24 | 1.385002 |
| C23 | C25 | 1.387929 |
| C24 | H44 | 1.081613 |
| C24 | C25 | 1.386632 |
| C25 | H45 | 1.082019 |
| C26 | C28 | 1.388787 |
| C26 | C27 | 1.389481 |
| C27 | C29 | 1.387658 |
| C27 | H46 | 1.081337 |
| C28 | C30 | 1.386958 |
| C28 | H47 | 1.082667 |
| C29 | C31 | 1.387958 |
| C29 | H48 | 1.082142 |
| C30 | C31 | 1.388127 |
| C30 | H49 | 1.082081 |
| C31 | H50 | 1.081631 |
Solvation input
| CPCM Dielectric | -0.04108214Eh |
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 | -1928.16951913 | Eh |
| Nuclear Repulsion | 3444.66845479 | Eh |
| Electronic Energy | -5372.83797392 | Eh |
| One Electron Energy | -9498.73693761 | Eh |
| Two Electron Energy | 4125.89896369 | Eh |
| Potential Energy | -3849.78583669 | Eh |
| Kinetic Energy | 1921.61631756 | Eh |
| Virial Ratio | 2.00341025 | |
| Dispersion correction | -0.031313949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.32233 | -8.64195 | -0.31962 |
| y | 13.99646 | -12.14170 | 1.85476 |
| z | 4.00070 | -0.83214 | 3.16856 |
| μ [Debye] | 9.36751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16951913 | Eh |
| Final Single Point Energy | -1928.20083308 | |
| CPCM Dielectric | -0.04108214 | Eh |
| Nuclear Repulsion | 3444.66845479 | Eh |
| Dispersion correction | -0.031313949 | Eh |
Report data
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