GENERAL INFO
| Title: | Cypermethrin_theta_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457641 |
| 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 | 1.720619 |
| Cl2 | C14 | 1.723156 |
| O3 | C13 | 1.341142 |
| O3 | C15 | 1.417239 |
| O4 | C13 | 1.203719 |
| O5 | C20 | 1.362509 |
| O5 | C23 | 1.369554 |
| N6 | C17 | 1.148433 |
| C7 | C8 | 1.500295 |
| C7 | C11 | 1.509470 |
| C7 | C9 | 1.515795 |
| C7 | C10 | 1.509024 |
| C8 | H29 | 1.082907 |
| C8 | C12 | 1.467125 |
| C8 | C9 | 1.518582 |
| C9 | H30 | 1.084488 |
| C9 | C13 | 1.474338 |
| C10 | H32 | 1.091711 |
| C10 | H31 | 1.088012 |
| C10 | H33 | 1.091601 |
| C11 | H35 | 1.091626 |
| C11 | H34 | 1.089327 |
| C11 | H36 | 1.091346 |
| C12 | H37 | 1.083614 |
| C12 | C14 | 1.327615 |
| C15 | C17 | 1.464696 |
| C15 | H38 | 1.095178 |
| C15 | C16 | 1.513739 |
| C16 | C18 | 1.389839 |
| C16 | C19 | 1.386672 |
| C18 | C20 | 1.388431 |
| C18 | H39 | 1.083738 |
| C19 | H40 | 1.082706 |
| C19 | C21 | 1.387331 |
| C20 | C22 | 1.389692 |
| C21 | H41 | 1.081929 |
| C21 | C22 | 1.384732 |
| C22 | H42 | 1.082684 |
| C23 | C25 | 1.388183 |
| C23 | C24 | 1.389323 |
| C24 | C26 | 1.388048 |
| C24 | H43 | 1.083082 |
| C25 | H44 | 1.083075 |
| C25 | C27 | 1.386896 |
| C26 | C28 | 1.388202 |
| C26 | H45 | 1.082585 |
| C27 | H46 | 1.082506 |
| C27 | C28 | 1.387753 |
| C28 | H47 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.03204153Eh |
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 | -2050.68330973 | Eh |
| Nuclear Repulsion | 2921.89315619 | Eh |
| Electronic Energy | -4972.57646591 | Eh |
| One Electron Energy | -8619.46284725 | Eh |
| Two Electron Energy | 3646.88638133 | Eh |
| Potential Energy | -4095.15196955 | Eh |
| Kinetic Energy | 2044.46865982 | Eh |
| Virial Ratio | 2.00303974 | |
| Dispersion correction | -0.027751230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91609 | 13.07875 | 0.16266 |
| y | -11.65343 | 10.56855 | -1.08489 |
| z | 1.05002 | -0.14946 | 0.90056 |
| μ [Debye] | 3.60760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68330973 | Eh |
| Final Single Point Energy | -2050.71106096 | |
| CPCM Dielectric | -0.03204153 | Eh |
| Nuclear Repulsion | 2921.89315619 | Eh |
| Dispersion correction | -0.027751230 | Eh |
Report data
This HTML file
