GENERAL INFO
| Title: | Cypermethrin_beta_CONF306_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457264 |
| 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 | 1.721731 |
| Cl2 | C14 | 1.722865 |
| O3 | C13 | 1.343845 |
| O3 | C15 | 1.422059 |
| O4 | C13 | 1.203010 |
| O5 | C23 | 1.370881 |
| O5 | C20 | 1.360964 |
| N6 | C17 | 1.148436 |
| C7 | C10 | 1.508221 |
| C7 | C11 | 1.508691 |
| C7 | C8 | 1.504940 |
| C7 | C9 | 1.515709 |
| C8 | H29 | 1.084074 |
| C8 | C12 | 1.468086 |
| C8 | C9 | 1.510180 |
| C9 | H30 | 1.084716 |
| C9 | C13 | 1.475293 |
| C10 | H31 | 1.091918 |
| C10 | H33 | 1.088903 |
| C10 | H32 | 1.091598 |
| C11 | H35 | 1.091477 |
| C11 | H36 | 1.089532 |
| C11 | H34 | 1.091648 |
| C12 | C14 | 1.327058 |
| C12 | H37 | 1.083680 |
| C15 | C17 | 1.465143 |
| C15 | H38 | 1.094153 |
| C15 | C16 | 1.508969 |
| C16 | C18 | 1.389326 |
| C16 | C19 | 1.387053 |
| C18 | C20 | 1.386561 |
| C18 | H39 | 1.084243 |
| C19 | H40 | 1.082465 |
| C19 | C21 | 1.387984 |
| C20 | C22 | 1.392044 |
| C21 | H41 | 1.082002 |
| C21 | C22 | 1.385613 |
| C22 | H42 | 1.082366 |
| C23 | C24 | 1.386431 |
| C23 | C25 | 1.389315 |
| C24 | H43 | 1.083010 |
| C24 | C26 | 1.388180 |
| C25 | C27 | 1.387171 |
| C25 | H44 | 1.083187 |
| C26 | H45 | 1.082374 |
| C26 | C28 | 1.387674 |
| C27 | H46 | 1.082513 |
| C27 | C28 | 1.389138 |
| C28 | H47 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03111653Eh |
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 | -2050.68651226 | Eh |
| Nuclear Repulsion | 2665.88223156 | Eh |
| Electronic Energy | -4716.56874383 | Eh |
| One Electron Energy | -8107.05227762 | Eh |
| Two Electron Energy | 3390.48353379 | Eh |
| Potential Energy | -4095.14714872 | Eh |
| Kinetic Energy | 2044.46063646 | Eh |
| Virial Ratio | 2.00304524 | |
| Dispersion correction | -0.022477075 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.14728 | -18.83690 | -0.68962 |
| y | 8.77913 | -8.04991 | 0.72922 |
| z | -11.48149 | 11.92533 | 0.44384 |
| μ [Debye] | 2.78942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68651226 | Eh |
| Final Single Point Energy | -2050.70898934 | |
| CPCM Dielectric | -0.03111653 | Eh |
| Nuclear Repulsion | 2665.88223156 | Eh |
| Dispersion correction | -0.022477075 | Eh |
Report data
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