GENERAL INFO
| Title: | Cypermethrin_theta_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457665 |
| 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 | 1.719747 |
| Cl2 | C14 | 1.722547 |
| O3 | C13 | 1.341470 |
| O3 | C15 | 1.421370 |
| O4 | C13 | 1.204864 |
| O5 | C23 | 1.369363 |
| O5 | C20 | 1.361969 |
| N6 | C17 | 1.148432 |
| C7 | C11 | 1.511372 |
| C7 | C8 | 1.495627 |
| C7 | C10 | 1.510700 |
| C7 | C9 | 1.513287 |
| C8 | C12 | 1.468314 |
| C8 | H29 | 1.083922 |
| C8 | C9 | 1.531796 |
| C9 | C13 | 1.471542 |
| C9 | H30 | 1.083889 |
| C10 | H31 | 1.091462 |
| C10 | H33 | 1.086648 |
| C10 | H32 | 1.091477 |
| C11 | H34 | 1.089679 |
| C11 | H36 | 1.091160 |
| C11 | H35 | 1.091410 |
| C12 | C14 | 1.327687 |
| C12 | H37 | 1.083322 |
| C15 | C16 | 1.510515 |
| C15 | H38 | 1.094476 |
| C15 | C17 | 1.464206 |
| C16 | C18 | 1.389524 |
| C16 | C19 | 1.386226 |
| C18 | H39 | 1.083775 |
| C18 | C20 | 1.385731 |
| C19 | H40 | 1.082371 |
| C19 | C21 | 1.388322 |
| C20 | C22 | 1.391377 |
| C21 | C22 | 1.385349 |
| C21 | H41 | 1.081976 |
| C22 | H42 | 1.082633 |
| C23 | C25 | 1.389422 |
| C23 | C24 | 1.387011 |
| C24 | C26 | 1.387711 |
| C24 | H43 | 1.082874 |
| C25 | C27 | 1.387136 |
| C25 | H44 | 1.083104 |
| C26 | H45 | 1.082353 |
| C26 | C28 | 1.387719 |
| C27 | C28 | 1.388593 |
| C27 | H46 | 1.082359 |
| C28 | H47 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.03116936Eh |
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 | -2050.68257977 | Eh |
| Nuclear Repulsion | 2862.25622657 | Eh |
| Electronic Energy | -4912.93880633 | Eh |
| One Electron Energy | -8500.11375618 | Eh |
| Two Electron Energy | 3587.17494985 | Eh |
| Potential Energy | -4095.16316696 | Eh |
| Kinetic Energy | 2044.48058719 | Eh |
| Virial Ratio | 2.00303353 | |
| Dispersion correction | -0.026537992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.80814 | 12.41117 | 0.60303 |
| y | -4.10961 | 3.87056 | -0.23905 |
| z | -7.07787 | 7.77861 | 0.70074 |
| μ [Debye] | 2.42716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68257977 | Eh |
| Final Single Point Energy | -2050.70911776 | |
| CPCM Dielectric | -0.03116936 | Eh |
| Nuclear Repulsion | 2862.25622657 | Eh |
| Dispersion correction | -0.026537992 | Eh |
Report data
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