GENERAL INFO
| Title: | Cypermethrin_beta_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457189 |
| 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 | 1.721404 |
| Cl2 | C14 | 1.722394 |
| O3 | C15 | 1.420084 |
| O3 | C13 | 1.344183 |
| O4 | C13 | 1.202372 |
| O5 | C23 | 1.369020 |
| O5 | C20 | 1.366054 |
| N6 | C17 | 1.148421 |
| C7 | C10 | 1.507929 |
| C7 | C11 | 1.508420 |
| C7 | C8 | 1.505328 |
| C7 | C9 | 1.516775 |
| C8 | C9 | 1.509156 |
| C8 | H29 | 1.084296 |
| C8 | C12 | 1.469076 |
| C9 | C13 | 1.474364 |
| C9 | H30 | 1.084635 |
| C10 | H31 | 1.091360 |
| C10 | H33 | 1.091773 |
| C10 | H32 | 1.088527 |
| C11 | H36 | 1.091588 |
| C11 | H35 | 1.089279 |
| C11 | H34 | 1.091414 |
| C12 | C14 | 1.326756 |
| C12 | H37 | 1.083722 |
| C15 | C17 | 1.464899 |
| C15 | H38 | 1.094781 |
| C15 | C16 | 1.510889 |
| C16 | C18 | 1.385882 |
| C16 | C19 | 1.391498 |
| C18 | H39 | 1.083823 |
| C18 | C20 | 1.390231 |
| C19 | C21 | 1.384618 |
| C19 | H40 | 1.082644 |
| C20 | C22 | 1.385198 |
| C21 | C22 | 1.388232 |
| C21 | H41 | 1.081899 |
| C22 | H42 | 1.082647 |
| C23 | C24 | 1.389548 |
| C23 | C25 | 1.388361 |
| C24 | C26 | 1.387938 |
| C24 | H43 | 1.082822 |
| C25 | H44 | 1.082926 |
| C25 | C27 | 1.387030 |
| C26 | H45 | 1.082446 |
| C26 | C28 | 1.387762 |
| C27 | C28 | 1.388285 |
| C27 | H46 | 1.082443 |
| C28 | H47 | 1.081938 |
Solvation input
| CPCM Dielectric | -0.03184912Eh |
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 | -2050.68645931 | Eh |
| Nuclear Repulsion | 2662.45939892 | Eh |
| Electronic Energy | -4713.14585823 | Eh |
| One Electron Energy | -8100.21955959 | Eh |
| Two Electron Energy | 3387.07370136 | Eh |
| Potential Energy | -4095.15769372 | Eh |
| Kinetic Energy | 2044.47123441 | Eh |
| Virial Ratio | 2.00304002 | |
| Dispersion correction | -0.022855865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.08943 | -22.01066 | 0.07877 |
| y | 6.08877 | -6.52828 | -0.43950 |
| z | 21.47937 | -21.61849 | -0.13913 |
| μ [Debye] | 1.18875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68645931 | Eh |
| Final Single Point Energy | -2050.70931518 | |
| CPCM Dielectric | -0.03184912 | Eh |
| Nuclear Repulsion | 2662.45939892 | Eh |
| Dispersion correction | -0.022855865 | Eh |
Report data
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