GENERAL INFO
| Title: | Cypermethrin_beta_CONF292_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457257 |
| 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 | 1.721332 |
| Cl2 | C14 | 1.722846 |
| O3 | C13 | 1.342603 |
| O3 | C15 | 1.425370 |
| O4 | C13 | 1.203197 |
| O5 | C23 | 1.372199 |
| O5 | C20 | 1.360322 |
| N6 | C17 | 1.148501 |
| C7 | C8 | 1.504390 |
| C7 | C10 | 1.508307 |
| C7 | C11 | 1.508488 |
| C7 | C9 | 1.516700 |
| C8 | C12 | 1.469033 |
| C8 | C9 | 1.510977 |
| C8 | H29 | 1.084133 |
| C9 | H30 | 1.084654 |
| C9 | C13 | 1.474992 |
| C10 | H33 | 1.088421 |
| C10 | H31 | 1.091911 |
| C10 | H32 | 1.091479 |
| C11 | H36 | 1.089215 |
| C11 | H35 | 1.091342 |
| C11 | H34 | 1.091612 |
| C12 | C14 | 1.326926 |
| C12 | H37 | 1.083582 |
| C15 | C16 | 1.508974 |
| C15 | H38 | 1.094272 |
| C15 | C17 | 1.464570 |
| C16 | C18 | 1.385123 |
| C16 | C19 | 1.391455 |
| C18 | H39 | 1.083435 |
| C18 | C20 | 1.390645 |
| C19 | C21 | 1.383958 |
| C19 | H40 | 1.083060 |
| C20 | C22 | 1.388779 |
| C21 | C22 | 1.388434 |
| C21 | H41 | 1.081974 |
| C22 | H42 | 1.082074 |
| C23 | C25 | 1.385633 |
| C23 | C24 | 1.388862 |
| C24 | H43 | 1.083118 |
| C24 | C26 | 1.386771 |
| C25 | H44 | 1.082830 |
| C25 | C27 | 1.388381 |
| C26 | H45 | 1.082357 |
| C26 | C28 | 1.389137 |
| C27 | H46 | 1.082303 |
| C27 | C28 | 1.387413 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03079992Eh |
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 | -2050.68676981 | Eh |
| Nuclear Repulsion | 2671.42159969 | Eh |
| Electronic Energy | -4722.10836950 | Eh |
| One Electron Energy | -8118.34483157 | Eh |
| Two Electron Energy | 3396.23646206 | Eh |
| Potential Energy | -4095.15918751 | Eh |
| Kinetic Energy | 2044.47241769 | Eh |
| Virial Ratio | 2.00303959 | |
| Dispersion correction | -0.022699454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.28852 | -20.95734 | -0.66882 |
| y | 3.79164 | -3.40974 | 0.38190 |
| z | 5.27937 | -5.88574 | -0.60636 |
| μ [Debye] | 2.49154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68676981 | Eh |
| Final Single Point Energy | -2050.70946927 | |
| CPCM Dielectric | -0.03079992 | Eh |
| Nuclear Repulsion | 2671.42159969 | Eh |
| Dispersion correction | -0.022699454 | Eh |
Report data
This HTML file
