GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF277_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456542 |
| 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 | 1.725155 |
| F2 | C18 | 1.331244 |
| F3 | C18 | 1.336678 |
| F4 | C18 | 1.336894 |
| O5 | C15 | 1.348705 |
| O5 | C17 | 1.415583 |
| O6 | C15 | 1.204699 |
| O7 | C26 | 1.376151 |
| O7 | C23 | 1.369920 |
| N8 | C20 | 1.150070 |
| C9 | C11 | 1.522023 |
| C9 | C13 | 1.509746 |
| C9 | C10 | 1.486146 |
| C9 | C12 | 1.508876 |
| C10 | C14 | 1.476117 |
| C10 | H32 | 1.087228 |
| C10 | C11 | 1.522428 |
| C11 | H33 | 1.082819 |
| C11 | C15 | 1.468981 |
| C12 | H34 | 1.090593 |
| C12 | H35 | 1.086703 |
| C12 | H36 | 1.091285 |
| C13 | H39 | 1.091282 |
| C13 | H37 | 1.091182 |
| C13 | H38 | 1.090345 |
| C14 | H40 | 1.084011 |
| C14 | C16 | 1.324589 |
| C16 | C18 | 1.494335 |
| C17 | H41 | 1.095592 |
| C17 | C19 | 1.513492 |
| C17 | C20 | 1.464067 |
| C19 | C22 | 1.388415 |
| C19 | C21 | 1.387188 |
| C21 | H42 | 1.082908 |
| C21 | C23 | 1.387934 |
| C22 | C24 | 1.386284 |
| C22 | H43 | 1.082739 |
| C23 | C25 | 1.387013 |
| C24 | H44 | 1.081531 |
| C24 | C25 | 1.386957 |
| C25 | H45 | 1.082157 |
| C26 | C28 | 1.389799 |
| C26 | C27 | 1.386641 |
| C27 | H46 | 1.082523 |
| C27 | C29 | 1.388673 |
| C28 | C30 | 1.387403 |
| C28 | H47 | 1.082979 |
| C29 | C31 | 1.387789 |
| C29 | H48 | 1.082042 |
| C30 | C31 | 1.389173 |
| C30 | H49 | 1.082020 |
| C31 | H50 | 1.081750 |
Solvation input
| CPCM Dielectric | -0.03898510Eh |
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 | -1928.17021693 | Eh |
| Nuclear Repulsion | 3294.82626536 | Eh |
| Electronic Energy | -5222.99648229 | Eh |
| One Electron Energy | -9196.87484452 | Eh |
| Two Electron Energy | 3973.87836223 | Eh |
| Potential Energy | -3849.79201232 | Eh |
| Kinetic Energy | 1921.62179539 | Eh |
| Virial Ratio | 2.00340776 | |
| Dispersion correction | -0.029202137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.26672 | 2.43826 | -1.82846 |
| y | -31.06523 | 31.17374 | 0.10851 |
| z | 38.70662 | -36.15756 | 2.54906 |
| μ [Debye] | 7.97846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17021693 | Eh |
| Final Single Point Energy | -1928.19941907 | |
| CPCM Dielectric | -0.0389851 | Eh |
| Nuclear Repulsion | 3294.82626536 | Eh |
| Dispersion correction | -0.029202137 | Eh |
Report data
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