GENERAL INFO
| Title: | Cypermethrin_beta_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457173 |
| 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 | 1.721243 |
| Cl2 | C14 | 1.719918 |
| O3 | C13 | 1.344401 |
| O3 | C15 | 1.427292 |
| O4 | C13 | 1.204361 |
| O5 | C23 | 1.371282 |
| O5 | C20 | 1.362788 |
| N6 | C17 | 1.148368 |
| C7 | C8 | 1.487992 |
| C7 | C9 | 1.522046 |
| C7 | C10 | 1.507357 |
| C7 | C11 | 1.509390 |
| C8 | C12 | 1.478392 |
| C8 | H29 | 1.087506 |
| C8 | C9 | 1.514803 |
| C9 | H30 | 1.083911 |
| C9 | C13 | 1.470744 |
| C10 | H32 | 1.091514 |
| C10 | H31 | 1.087792 |
| C10 | H33 | 1.091675 |
| C11 | H34 | 1.091241 |
| C11 | H35 | 1.090724 |
| C11 | H36 | 1.091775 |
| C12 | C14 | 1.325417 |
| C12 | H37 | 1.084274 |
| C15 | C16 | 1.509483 |
| C15 | H38 | 1.093876 |
| C15 | C17 | 1.463337 |
| C16 | C18 | 1.387605 |
| C16 | C19 | 1.390796 |
| C18 | C20 | 1.388887 |
| C18 | H39 | 1.082961 |
| C19 | H40 | 1.083093 |
| C19 | C21 | 1.385017 |
| C20 | C22 | 1.388830 |
| C21 | C22 | 1.387227 |
| C21 | H41 | 1.081927 |
| C22 | H42 | 1.082553 |
| C23 | C24 | 1.386449 |
| C23 | C25 | 1.389648 |
| C24 | H43 | 1.082846 |
| C24 | C26 | 1.388242 |
| C25 | H44 | 1.083087 |
| C25 | C27 | 1.386955 |
| C26 | H45 | 1.082364 |
| C26 | C28 | 1.387620 |
| C27 | C28 | 1.388943 |
| C27 | H46 | 1.082432 |
| C28 | H47 | 1.082106 |
Solvation input
| CPCM Dielectric | -0.02843761Eh |
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 | -2050.68378802 | Eh |
| Nuclear Repulsion | 2848.29173829 | Eh |
| Electronic Energy | -4898.97552631 | Eh |
| One Electron Energy | -8472.30538292 | Eh |
| Two Electron Energy | 3573.32985661 | Eh |
| Potential Energy | -4095.15843313 | Eh |
| Kinetic Energy | 2044.47464512 | Eh |
| Virial Ratio | 2.00303704 | |
| Dispersion correction | -0.026157428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.96490 | -3.06806 | -2.10316 |
| y | -6.70388 | 6.66481 | -0.03907 |
| z | 12.92615 | -12.88532 | 0.04083 |
| μ [Debye] | 5.34773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68378802 | Eh |
| Final Single Point Energy | -2050.70994545 | |
| CPCM Dielectric | -0.02843761 | Eh |
| Nuclear Repulsion | 2848.29173829 | Eh |
| Dispersion correction | -0.026157428 | Eh |
Report data
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