GENERAL INFO
| Title: | Cypermethrin_beta_CONF341_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457282 |
| 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 | 1.721284 |
| Cl2 | C14 | 1.723078 |
| O3 | C15 | 1.417509 |
| O3 | C13 | 1.344445 |
| O4 | C13 | 1.202247 |
| O5 | C23 | 1.371710 |
| O5 | C20 | 1.360266 |
| N6 | C17 | 1.148389 |
| C7 | C8 | 1.504246 |
| C7 | C10 | 1.507747 |
| C7 | C11 | 1.508430 |
| C7 | C9 | 1.516813 |
| C8 | C9 | 1.510359 |
| C8 | H29 | 1.084313 |
| C8 | C12 | 1.468860 |
| C9 | C13 | 1.474212 |
| C9 | H30 | 1.084608 |
| C10 | H33 | 1.088359 |
| C10 | H31 | 1.091829 |
| C10 | H32 | 1.091479 |
| C11 | H35 | 1.091603 |
| C11 | H34 | 1.089425 |
| C11 | H36 | 1.091448 |
| C12 | H37 | 1.083799 |
| C12 | C14 | 1.326570 |
| C15 | C17 | 1.465162 |
| C15 | C16 | 1.512258 |
| C15 | H38 | 1.094950 |
| C16 | C18 | 1.385473 |
| C16 | C19 | 1.390133 |
| C18 | H39 | 1.083853 |
| C18 | C20 | 1.390205 |
| C19 | C21 | 1.385394 |
| C19 | H40 | 1.082076 |
| C20 | C22 | 1.388907 |
| C21 | H41 | 1.082077 |
| C21 | C22 | 1.387975 |
| C22 | H42 | 1.082276 |
| C23 | C25 | 1.388846 |
| C23 | C24 | 1.386153 |
| C24 | H43 | 1.082877 |
| C24 | C26 | 1.388311 |
| C25 | H44 | 1.083156 |
| C25 | C27 | 1.386859 |
| C26 | C28 | 1.387581 |
| C26 | H45 | 1.082365 |
| C27 | H46 | 1.082317 |
| C27 | C28 | 1.389139 |
| C28 | H47 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03160987Eh |
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 | -2050.68626026 | Eh |
| Nuclear Repulsion | 2635.80952349 | Eh |
| Electronic Energy | -4686.49578375 | Eh |
| One Electron Energy | -8046.92092920 | Eh |
| Two Electron Energy | 3360.42514545 | Eh |
| Potential Energy | -4095.15637332 | Eh |
| Kinetic Energy | 2044.47011306 | Eh |
| Virial Ratio | 2.00304047 | |
| Dispersion correction | -0.022444227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.47873 | -23.21717 | -0.73845 |
| y | 8.21447 | -7.82136 | 0.39311 |
| z | 5.37792 | -5.99037 | -0.61245 |
| μ [Debye] | 2.63531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68626026 | Eh |
| Final Single Point Energy | -2050.70870449 | |
| CPCM Dielectric | -0.03160987 | Eh |
| Nuclear Repulsion | 2635.80952349 | Eh |
| Dispersion correction | -0.022444227 | Eh |
Report data
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