GENERAL INFO
| Title: | Cypermethrin_beta_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457192 |
| 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 | 1.720927 |
| Cl2 | C14 | 1.719995 |
| O3 | C13 | 1.345027 |
| O3 | C15 | 1.424460 |
| O4 | C13 | 1.204420 |
| O5 | C23 | 1.368539 |
| O5 | C20 | 1.366561 |
| N6 | C17 | 1.148437 |
| C7 | C8 | 1.488116 |
| C7 | C10 | 1.507903 |
| C7 | C11 | 1.509431 |
| C7 | C9 | 1.521994 |
| C8 | H29 | 1.087543 |
| C8 | C9 | 1.515632 |
| C8 | C12 | 1.479060 |
| C9 | C13 | 1.470244 |
| C9 | H30 | 1.083866 |
| C10 | H33 | 1.087804 |
| C10 | H32 | 1.091705 |
| C10 | H31 | 1.091675 |
| C11 | H35 | 1.091236 |
| C11 | H36 | 1.090657 |
| C11 | H34 | 1.091702 |
| C12 | H37 | 1.084232 |
| C12 | C14 | 1.325867 |
| C15 | C16 | 1.509487 |
| C15 | C17 | 1.463649 |
| C15 | H38 | 1.094102 |
| C16 | C18 | 1.389830 |
| C16 | C19 | 1.388169 |
| C18 | H39 | 1.084627 |
| C18 | C20 | 1.386411 |
| C19 | H40 | 1.082251 |
| C19 | C21 | 1.387514 |
| C20 | C22 | 1.387956 |
| C21 | H41 | 1.081903 |
| C21 | C22 | 1.386221 |
| C22 | H42 | 1.082653 |
| C23 | C25 | 1.389839 |
| C23 | C24 | 1.388479 |
| C24 | C26 | 1.387048 |
| C24 | H43 | 1.083016 |
| C25 | C27 | 1.387758 |
| C25 | H44 | 1.082771 |
| C26 | H45 | 1.082469 |
| C26 | C28 | 1.388491 |
| C27 | H46 | 1.082468 |
| C27 | C28 | 1.387795 |
| C28 | H47 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.02975836Eh |
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 | -2050.68389442 | Eh |
| Nuclear Repulsion | 2857.64027407 | Eh |
| Electronic Energy | -4908.32416849 | Eh |
| One Electron Energy | -8491.48272409 | Eh |
| Two Electron Energy | 3583.15855561 | Eh |
| Potential Energy | -4095.16046433 | Eh |
| Kinetic Energy | 2044.47656992 | Eh |
| Virial Ratio | 2.00303614 | |
| Dispersion correction | -0.026185321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.79177 | -10.53826 | -0.74649 |
| y | -11.19695 | 10.00520 | -1.19176 |
| z | -10.43062 | 11.14670 | 0.71607 |
| μ [Debye] | 4.01113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68389442 | Eh |
| Final Single Point Energy | -2050.71007974 | |
| CPCM Dielectric | -0.02975836 | Eh |
| Nuclear Repulsion | 2857.64027407 | Eh |
| Dispersion correction | -0.026185321 | Eh |
Report data
This HTML file
