GENERAL INFO
| Title: | Cypermethrin_beta_CONF373_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457286 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721846 |
| Cl2 | C14 | 1.722564 |
| O3 | C15 | 1.426453 |
| O3 | C13 | 1.338644 |
| O4 | C13 | 1.203967 |
| O5 | C20 | 1.361828 |
| O5 | C23 | 1.369838 |
| N6 | C17 | 1.148572 |
| C7 | C11 | 1.508433 |
| C7 | C10 | 1.509086 |
| C7 | C9 | 1.513664 |
| C7 | C8 | 1.508125 |
| C8 | C12 | 1.468396 |
| C8 | C9 | 1.510134 |
| C8 | H29 | 1.083167 |
| C9 | H30 | 1.085142 |
| C9 | C13 | 1.478373 |
| C10 | H32 | 1.091588 |
| C10 | H31 | 1.091872 |
| C10 | H33 | 1.088656 |
| C11 | H35 | 1.091525 |
| C11 | H36 | 1.089398 |
| C11 | H34 | 1.091739 |
| C12 | H37 | 1.083660 |
| C12 | C14 | 1.326928 |
| C15 | C16 | 1.509031 |
| C15 | C17 | 1.463993 |
| C15 | H38 | 1.094374 |
| C16 | C18 | 1.386752 |
| C16 | C19 | 1.390362 |
| C18 | C20 | 1.389591 |
| C18 | H39 | 1.082719 |
| C19 | H40 | 1.083251 |
| C19 | C21 | 1.385328 |
| C20 | C22 | 1.387906 |
| C21 | H41 | 1.081881 |
| C21 | C22 | 1.386767 |
| C22 | H42 | 1.082777 |
| C23 | C24 | 1.389845 |
| C23 | C25 | 1.387268 |
| C24 | C26 | 1.387346 |
| C24 | H43 | 1.082894 |
| C25 | H44 | 1.082874 |
| C25 | C27 | 1.387543 |
| C26 | C28 | 1.388566 |
| C26 | H45 | 1.082351 |
| C27 | C28 | 1.387600 |
| C27 | H46 | 1.082425 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03184832Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68390381 | Eh |
| Nuclear Repulsion | 2757.19857924 | Eh |
| Electronic Energy | -4807.88248305 | Eh |
| One Electron Energy | -8289.51664195 | Eh |
| Two Electron Energy | 3481.63415889 | Eh |
| Potential Energy | -4095.15434339 | Eh |
| Kinetic Energy | 2044.47043957 | Eh |
| Virial Ratio | 2.00303916 | |
| Dispersion correction | -0.025496348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.93425 | 0.32504 | -1.60921 |
| y | 39.10738 | -37.49753 | 1.60984 |
| z | 1.78156 | -2.23400 | -0.45244 |
| μ [Debye] | 5.89887 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68390381 | Eh |
| Final Single Point Energy | -2050.70940016 | |
| CPCM Dielectric | -0.03184832 | Eh |
| Nuclear Repulsion | 2757.19857924 | Eh |
| Dispersion correction | -0.025496348 | Eh |
Report data
This HTML file
