GENERAL INFO
| Title: | Cypermethrin_theta_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457723 |
| 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 | 1.721295 |
| Cl2 | C14 | 1.722581 |
| O3 | C13 | 1.343152 |
| O3 | C15 | 1.428293 |
| O4 | C13 | 1.204109 |
| O5 | C23 | 1.369916 |
| O5 | C20 | 1.363028 |
| N6 | C17 | 1.147945 |
| C7 | C11 | 1.509638 |
| C7 | C8 | 1.500373 |
| C7 | C10 | 1.509194 |
| C7 | C9 | 1.517680 |
| C8 | C12 | 1.468211 |
| C8 | H29 | 1.084174 |
| C8 | C9 | 1.517706 |
| C9 | C13 | 1.473051 |
| C9 | H30 | 1.084158 |
| C10 | H33 | 1.087285 |
| C10 | H32 | 1.091746 |
| C10 | H31 | 1.091800 |
| C11 | H34 | 1.091339 |
| C11 | H36 | 1.091684 |
| C11 | H35 | 1.089294 |
| C12 | C14 | 1.326961 |
| C12 | H37 | 1.083491 |
| C15 | H38 | 1.094179 |
| C15 | C17 | 1.464124 |
| C15 | C16 | 1.508204 |
| C16 | C19 | 1.390750 |
| C16 | C18 | 1.387668 |
| C18 | H39 | 1.082504 |
| C18 | C20 | 1.389141 |
| C19 | C21 | 1.385460 |
| C19 | H40 | 1.083222 |
| C20 | C22 | 1.387348 |
| C21 | H41 | 1.081922 |
| C21 | C22 | 1.387088 |
| C22 | H42 | 1.082747 |
| C23 | C24 | 1.387426 |
| C23 | C25 | 1.390490 |
| C24 | H43 | 1.082956 |
| C24 | C26 | 1.387580 |
| C25 | H44 | 1.082896 |
| C25 | C27 | 1.387192 |
| C26 | H45 | 1.082391 |
| C26 | C28 | 1.387885 |
| C27 | H46 | 1.082748 |
| C27 | C28 | 1.388567 |
| C28 | H47 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03035599Eh |
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 | -2050.68611197 | Eh |
| Nuclear Repulsion | 2761.75861175 | Eh |
| Electronic Energy | -4812.44472372 | Eh |
| One Electron Energy | -8298.57430037 | Eh |
| Two Electron Energy | 3486.12957665 | Eh |
| Potential Energy | -4095.15270909 | Eh |
| Kinetic Energy | 2044.46659712 | Eh |
| Virial Ratio | 2.00304212 | |
| Dispersion correction | -0.025173281 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.84119 | 7.80775 | 0.96656 |
| y | 30.21325 | -29.30937 | 0.90388 |
| z | -14.72792 | 13.11710 | -1.61082 |
| μ [Debye] | 5.29890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68611197 | Eh |
| Final Single Point Energy | -2050.71128526 | |
| CPCM Dielectric | -0.03035599 | Eh |
| Nuclear Repulsion | 2761.75861175 | Eh |
| Dispersion correction | -0.025173281 | Eh |
Report data
This HTML file
