GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF421_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456452 |
| 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 | 1.726945 |
| F2 | C18 | 1.336139 |
| F3 | C18 | 1.335763 |
| F4 | C18 | 1.331367 |
| O5 | C15 | 1.341543 |
| O5 | C17 | 1.422128 |
| O6 | C15 | 1.204405 |
| O7 | C26 | 1.375900 |
| O7 | C23 | 1.360832 |
| N8 | C20 | 1.149138 |
| C9 | C11 | 1.516999 |
| C9 | C10 | 1.487522 |
| C9 | C13 | 1.510234 |
| C9 | C12 | 1.509162 |
| C10 | C11 | 1.527963 |
| C10 | H32 | 1.086668 |
| C10 | C14 | 1.476569 |
| C11 | C15 | 1.471845 |
| C11 | H33 | 1.083475 |
| C12 | H34 | 1.091531 |
| C12 | H36 | 1.085920 |
| C12 | H35 | 1.091536 |
| C13 | H39 | 1.090796 |
| C13 | H38 | 1.091835 |
| C13 | H37 | 1.091654 |
| C14 | C16 | 1.325472 |
| C14 | H40 | 1.083469 |
| C16 | C18 | 1.495626 |
| C17 | C19 | 1.507703 |
| C17 | C20 | 1.470641 |
| C17 | H41 | 1.094516 |
| C19 | C22 | 1.384450 |
| C19 | C21 | 1.390430 |
| C21 | C23 | 1.385302 |
| C21 | H42 | 1.083303 |
| C22 | C24 | 1.391184 |
| C22 | H43 | 1.082585 |
| C23 | C25 | 1.392946 |
| C24 | H44 | 1.082180 |
| C24 | C25 | 1.383599 |
| C25 | H45 | 1.083082 |
| C26 | C28 | 1.389000 |
| C26 | C27 | 1.385365 |
| C27 | C29 | 1.389678 |
| C27 | H46 | 1.083017 |
| C28 | C30 | 1.386690 |
| C28 | H47 | 1.083703 |
| C29 | C31 | 1.387612 |
| C29 | H48 | 1.082815 |
| C30 | H49 | 1.082456 |
| C30 | C31 | 1.390367 |
| C31 | H50 | 1.082351 |
Solvation input
| CPCM Dielectric | -0.03696901Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18379535 | Eh |
| Nuclear Repulsion | 3350.42458739 | Eh |
| Electronic Energy | -5278.60838274 | Eh |
| One Electron Energy | -9309.67026007 | Eh |
| Two Electron Energy | 4031.06187733 | Eh |
| Potential Energy | -3849.80200648 | Eh |
| Kinetic Energy | 1921.61821113 | Eh |
| Virial Ratio | 2.00341670 | |
| Dispersion correction | -0.028761420 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.74700 | -16.15793 | 0.58907 |
| y | 9.77722 | -8.20723 | 1.56999 |
| z | 30.24865 | -26.87869 | 3.36996 |
| μ [Debye] | 9.56760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18379535 | Eh |
| Final Single Point Energy | -1928.21255677 | |
| CPCM Dielectric | -0.03696901 | Eh |
| Nuclear Repulsion | 3350.42458739 | Eh |
| Dispersion correction | -0.028761420 | Eh |
Report data
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