GENERAL INFO
| Title: | Cypermethrin_theta_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457644 |
| 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 | 1.721122 |
| Cl2 | C14 | 1.723011 |
| O3 | C15 | 1.418624 |
| O3 | C13 | 1.344473 |
| O4 | C13 | 1.203149 |
| O5 | C23 | 1.369341 |
| O5 | C20 | 1.361699 |
| N6 | C17 | 1.148464 |
| C7 | C11 | 1.508986 |
| C7 | C8 | 1.502196 |
| C7 | C9 | 1.517708 |
| C7 | C10 | 1.508895 |
| C8 | C12 | 1.467919 |
| C8 | H29 | 1.084265 |
| C8 | C9 | 1.514191 |
| C9 | H30 | 1.084239 |
| C9 | C13 | 1.472279 |
| C10 | H33 | 1.091321 |
| C10 | H31 | 1.087628 |
| C10 | H32 | 1.091853 |
| C11 | H35 | 1.091625 |
| C11 | H36 | 1.091331 |
| C11 | H34 | 1.089079 |
| C12 | H37 | 1.083495 |
| C12 | C14 | 1.326721 |
| C15 | C16 | 1.512557 |
| C15 | C17 | 1.465172 |
| C15 | H38 | 1.095326 |
| C16 | C19 | 1.389494 |
| C16 | C18 | 1.386363 |
| C18 | C20 | 1.389885 |
| C18 | H39 | 1.083389 |
| C19 | C21 | 1.386080 |
| C19 | H40 | 1.082432 |
| C20 | C22 | 1.387915 |
| C21 | C22 | 1.386122 |
| C21 | H41 | 1.081982 |
| C22 | H42 | 1.082733 |
| C23 | C25 | 1.389836 |
| C23 | C24 | 1.387724 |
| C24 | C26 | 1.387535 |
| C24 | H43 | 1.082924 |
| C25 | C27 | 1.387519 |
| C25 | H44 | 1.082873 |
| C26 | H45 | 1.082432 |
| C26 | C28 | 1.387814 |
| C27 | H46 | 1.082382 |
| C27 | C28 | 1.388396 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03186840Eh |
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 | -2050.68670255 | Eh |
| Nuclear Repulsion | 2677.85803689 | Eh |
| Electronic Energy | -4728.54473944 | Eh |
| One Electron Energy | -8130.99783758 | Eh |
| Two Electron Energy | 3402.45309815 | Eh |
| Potential Energy | -4095.15873588 | Eh |
| Kinetic Energy | 2044.47203333 | Eh |
| Virial Ratio | 2.00303974 | |
| Dispersion correction | -0.023516331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.28718 | 22.85587 | -0.43132 |
| y | 26.13274 | -26.11698 | 0.01576 |
| z | -8.13168 | 6.89633 | -1.23535 |
| μ [Debye] | 3.32614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68670255 | Eh |
| Final Single Point Energy | -2050.71021888 | |
| CPCM Dielectric | -0.0318684 | Eh |
| Nuclear Repulsion | 2677.85803689 | Eh |
| Dispersion correction | -0.023516331 | Eh |
Report data
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