GENERAL INFO
| Title: | Cypermethrin_beta_CONF139_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457358 |
| 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 | 1.721197 |
| Cl2 | C14 | 1.723014 |
| O3 | C13 | 1.345142 |
| O3 | C15 | 1.422900 |
| O4 | C13 | 1.205470 |
| O5 | C23 | 1.374284 |
| O5 | C20 | 1.366063 |
| N6 | C17 | 1.149921 |
| C7 | C8 | 1.499360 |
| C7 | C10 | 1.508318 |
| C7 | C11 | 1.509900 |
| C7 | C9 | 1.516661 |
| C8 | C12 | 1.467100 |
| C8 | H29 | 1.084033 |
| C8 | C9 | 1.520781 |
| C9 | H30 | 1.083758 |
| C9 | C13 | 1.470250 |
| C10 | H33 | 1.086834 |
| C10 | H31 | 1.091029 |
| C10 | H32 | 1.090767 |
| C11 | H35 | 1.090894 |
| C11 | H36 | 1.088869 |
| C11 | H34 | 1.091081 |
| C12 | H37 | 1.083373 |
| C12 | C14 | 1.326816 |
| C15 | C17 | 1.463645 |
| C15 | H38 | 1.094575 |
| C15 | C16 | 1.510751 |
| C16 | C19 | 1.386247 |
| C16 | C18 | 1.390127 |
| C18 | C20 | 1.387072 |
| C18 | H39 | 1.083778 |
| C19 | C21 | 1.387808 |
| C19 | H40 | 1.082247 |
| C20 | C22 | 1.390197 |
| C21 | C22 | 1.384245 |
| C21 | H41 | 1.081681 |
| C22 | H42 | 1.082479 |
| C23 | C24 | 1.389393 |
| C23 | C25 | 1.386915 |
| C24 | H43 | 1.082745 |
| C24 | C26 | 1.387369 |
| C25 | H44 | 1.082762 |
| C25 | C27 | 1.387752 |
| C26 | H45 | 1.082100 |
| C26 | C28 | 1.388863 |
| C27 | H46 | 1.082129 |
| C27 | C28 | 1.387960 |
| C28 | H47 | 1.081754 |
Solvation input
| CPCM Dielectric | -0.03710861Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67279827 | Eh |
| Nuclear Repulsion | 2765.55472178 | Eh |
| Electronic Energy | -4816.22752005 | Eh |
| One Electron Energy | -8306.86912476 | Eh |
| Two Electron Energy | 3490.64160471 | Eh |
| Potential Energy | -4095.12494134 | Eh |
| Kinetic Energy | 2044.45214306 | Eh |
| Virial Ratio | 2.00304270 | |
| Dispersion correction | -0.023333438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.34730 | -14.81827 | -0.47097 |
| y | -5.78297 | 4.82245 | -0.96052 |
| z | -15.94502 | 15.71112 | -0.23390 |
| μ [Debye] | 2.78338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67279827 | Eh |
| Final Single Point Energy | -2050.69613171 | |
| CPCM Dielectric | -0.03710861 | Eh |
| Nuclear Repulsion | 2765.55472178 | Eh |
| Dispersion correction | -0.023333438 | Eh |
Report data
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