GENERAL INFO
| Title: | Cypermethrin_theta_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457660 |
| 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 | 1.721801 |
| Cl2 | C14 | 1.722923 |
| O3 | C15 | 1.422084 |
| O3 | C13 | 1.343865 |
| O4 | C13 | 1.203132 |
| O5 | C20 | 1.362796 |
| O5 | C23 | 1.369430 |
| N6 | C17 | 1.148616 |
| C7 | C8 | 1.504905 |
| C7 | C11 | 1.508553 |
| C7 | C9 | 1.516028 |
| C7 | C10 | 1.508492 |
| C8 | C12 | 1.467869 |
| C8 | H29 | 1.083864 |
| C8 | C9 | 1.509667 |
| C9 | H30 | 1.084789 |
| C9 | C13 | 1.475421 |
| C10 | H32 | 1.091430 |
| C10 | H31 | 1.092055 |
| C10 | H33 | 1.088749 |
| C11 | H34 | 1.089378 |
| C11 | H35 | 1.091800 |
| C11 | H36 | 1.091467 |
| C12 | C14 | 1.327068 |
| C12 | H37 | 1.083601 |
| C15 | C16 | 1.505883 |
| C15 | C17 | 1.468564 |
| C15 | H38 | 1.093504 |
| C16 | C18 | 1.390515 |
| C16 | C19 | 1.387214 |
| C18 | C20 | 1.387309 |
| C18 | H39 | 1.084118 |
| C19 | H40 | 1.082577 |
| C19 | C21 | 1.387694 |
| C20 | C22 | 1.390130 |
| C21 | H41 | 1.081827 |
| C21 | C22 | 1.383834 |
| C22 | H42 | 1.082663 |
| C23 | C25 | 1.389461 |
| C23 | C24 | 1.387498 |
| C24 | H43 | 1.082908 |
| C24 | C26 | 1.387387 |
| C25 | H44 | 1.082988 |
| C25 | C27 | 1.387245 |
| C26 | H45 | 1.082379 |
| C26 | C28 | 1.387718 |
| C27 | C28 | 1.388486 |
| C27 | H46 | 1.082331 |
| C28 | H47 | 1.081966 |
Solvation input
| CPCM Dielectric | -0.03325988Eh |
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 | -2050.68744510 | Eh |
| Nuclear Repulsion | 2668.67170542 | Eh |
| Electronic Energy | -4719.35915052 | Eh |
| One Electron Energy | -8112.83307598 | Eh |
| Two Electron Energy | 3393.47392546 | Eh |
| Potential Energy | -4095.16115917 | Eh |
| Kinetic Energy | 2044.47371407 | Eh |
| Virial Ratio | 2.00303928 | |
| Dispersion correction | -0.022572366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.75315 | 19.01284 | -0.74031 |
| y | 19.91573 | -19.74458 | 0.17115 |
| z | 21.73991 | -18.90313 | 2.83678 |
| μ [Debye] | 7.46469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6874451 | Eh |
| Final Single Point Energy | -2050.71001746 | |
| CPCM Dielectric | -0.03325988 | Eh |
| Nuclear Repulsion | 2668.67170542 | Eh |
| Dispersion correction | -0.022572366 | Eh |
Report data
This HTML file
