GENERAL INFO
| Title: | Cypermethrin_theta_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457657 |
| 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 | 1.720603 |
| Cl2 | C14 | 1.722946 |
| O3 | C13 | 1.347283 |
| O3 | C15 | 1.412100 |
| O4 | C13 | 1.202203 |
| O5 | C20 | 1.362368 |
| O5 | C23 | 1.370738 |
| N6 | C17 | 1.148577 |
| C7 | C10 | 1.508792 |
| C7 | C8 | 1.500739 |
| C7 | C9 | 1.516311 |
| C7 | C11 | 1.509584 |
| C8 | H29 | 1.084234 |
| C8 | C12 | 1.467911 |
| C8 | C9 | 1.519161 |
| C9 | C13 | 1.471510 |
| C9 | H30 | 1.083872 |
| C10 | H32 | 1.087326 |
| C10 | H31 | 1.091451 |
| C10 | H33 | 1.091727 |
| C11 | H35 | 1.091433 |
| C11 | H36 | 1.091401 |
| C11 | H34 | 1.089310 |
| C12 | C14 | 1.326740 |
| C12 | H37 | 1.083613 |
| C15 | C17 | 1.465912 |
| C15 | H38 | 1.095154 |
| C15 | C16 | 1.516154 |
| C16 | C18 | 1.388750 |
| C16 | C19 | 1.387057 |
| C18 | C20 | 1.387710 |
| C18 | H39 | 1.084299 |
| C19 | C21 | 1.388837 |
| C19 | H40 | 1.081356 |
| C20 | C22 | 1.388972 |
| C21 | H41 | 1.082056 |
| C21 | C22 | 1.384456 |
| C22 | H42 | 1.082703 |
| C23 | C24 | 1.387198 |
| C23 | C25 | 1.390256 |
| C24 | H43 | 1.083100 |
| C24 | C26 | 1.387959 |
| C25 | C27 | 1.387171 |
| C25 | H44 | 1.083137 |
| C26 | H45 | 1.082511 |
| C26 | C28 | 1.387907 |
| C27 | H46 | 1.082665 |
| C27 | C28 | 1.388963 |
| C28 | H47 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03143221Eh |
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 | -2050.68573672 | Eh |
| Nuclear Repulsion | 2649.67644730 | Eh |
| Electronic Energy | -4700.36218402 | Eh |
| One Electron Energy | -8074.47902694 | Eh |
| Two Electron Energy | 3374.11684292 | Eh |
| Potential Energy | -4095.14476152 | Eh |
| Kinetic Energy | 2044.45902481 | Eh |
| Virial Ratio | 2.00304565 | |
| Dispersion correction | -0.023047717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.53895 | 26.00906 | -1.52990 |
| y | 25.59671 | -25.98705 | -0.39034 |
| z | -3.49898 | 2.62980 | -0.86918 |
| μ [Debye] | 4.58118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68573672 | Eh |
| Final Single Point Energy | -2050.70878443 | |
| CPCM Dielectric | -0.03143221 | Eh |
| Nuclear Repulsion | 2649.6764473 | Eh |
| Dispersion correction | -0.023047717 | Eh |
Report data
This HTML file
