GENERAL INFO
| Title: | Cypermethrin_theta_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457693 |
| 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 | 1.722556 |
| Cl2 | C14 | 1.722605 |
| O3 | C15 | 1.420221 |
| O3 | C13 | 1.339692 |
| O4 | C13 | 1.204661 |
| O5 | C20 | 1.361010 |
| O5 | C23 | 1.369675 |
| N6 | C17 | 1.148273 |
| C7 | C9 | 1.515192 |
| C7 | C8 | 1.499793 |
| C7 | C11 | 1.510873 |
| C7 | C10 | 1.510419 |
| C8 | C9 | 1.524608 |
| C8 | H29 | 1.083193 |
| C8 | C12 | 1.466808 |
| C9 | H30 | 1.084158 |
| C9 | C13 | 1.473119 |
| C10 | H32 | 1.091629 |
| C10 | H31 | 1.091606 |
| C10 | H33 | 1.087119 |
| C11 | H34 | 1.091567 |
| C11 | H36 | 1.089571 |
| C11 | H35 | 1.091363 |
| C12 | C14 | 1.327087 |
| C12 | H37 | 1.083279 |
| C15 | C16 | 1.511458 |
| C15 | H38 | 1.094709 |
| C15 | C17 | 1.464270 |
| C16 | C18 | 1.386826 |
| C16 | C19 | 1.389687 |
| C18 | H39 | 1.083214 |
| C18 | C20 | 1.390198 |
| C19 | H40 | 1.082618 |
| C19 | C21 | 1.385628 |
| C20 | C22 | 1.388564 |
| C21 | H41 | 1.081948 |
| C21 | C22 | 1.385851 |
| C22 | H42 | 1.082693 |
| C23 | C24 | 1.386946 |
| C23 | C25 | 1.389399 |
| C24 | C26 | 1.387512 |
| C24 | H43 | 1.082757 |
| C25 | H44 | 1.082994 |
| C25 | C27 | 1.387313 |
| C26 | H45 | 1.082276 |
| C26 | C28 | 1.387539 |
| C27 | H46 | 1.082215 |
| C27 | C28 | 1.388470 |
| C28 | H47 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03160211Eh |
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 | -2050.68382693 | Eh |
| Nuclear Repulsion | 2759.09568994 | Eh |
| Electronic Energy | -4809.77951687 | Eh |
| One Electron Energy | -8293.37566468 | Eh |
| Two Electron Energy | 3483.59614781 | Eh |
| Potential Energy | -4095.15764637 | Eh |
| Kinetic Energy | 2044.47381943 | Eh |
| Virial Ratio | 2.00303746 | |
| Dispersion correction | -0.024666362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.41006 | 8.63878 | 1.22872 |
| y | 3.12944 | -3.83166 | -0.70222 |
| z | 28.33786 | -27.25859 | 1.07927 |
| μ [Debye] | 4.52389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68382693 | Eh |
| Final Single Point Energy | -2050.7084933 | |
| CPCM Dielectric | -0.03160211 | Eh |
| Nuclear Repulsion | 2759.09568994 | Eh |
| Dispersion correction | -0.024666362 | Eh |
Report data
This HTML file
