GENERAL INFO
| Title: | Cypermethrin_beta_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457454 |
| 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 | 1.722054 |
| Cl2 | C14 | 1.721881 |
| O3 | C13 | 1.345166 |
| O3 | C15 | 1.430487 |
| O4 | C13 | 1.205812 |
| O5 | C23 | 1.375657 |
| O5 | C20 | 1.368852 |
| N6 | C17 | 1.149893 |
| C7 | C8 | 1.497553 |
| C7 | C10 | 1.508883 |
| C7 | C11 | 1.509916 |
| C7 | C9 | 1.515885 |
| C8 | H29 | 1.084173 |
| C8 | C12 | 1.466526 |
| C8 | C9 | 1.523721 |
| C9 | H30 | 1.083485 |
| C9 | C13 | 1.471037 |
| C10 | H32 | 1.090977 |
| C10 | H33 | 1.087065 |
| C10 | H31 | 1.091201 |
| C11 | H35 | 1.090871 |
| C11 | H36 | 1.089051 |
| C11 | H34 | 1.091176 |
| C12 | C14 | 1.327074 |
| C12 | H37 | 1.083326 |
| C15 | H38 | 1.093723 |
| C15 | C17 | 1.461394 |
| C15 | C16 | 1.507990 |
| C16 | C19 | 1.390990 |
| C16 | C18 | 1.386541 |
| C18 | H39 | 1.082202 |
| C18 | C20 | 1.388034 |
| C19 | H40 | 1.083050 |
| C19 | C21 | 1.385594 |
| C20 | C22 | 1.386330 |
| C21 | C22 | 1.387665 |
| C21 | H41 | 1.081621 |
| C22 | H42 | 1.082415 |
| C23 | C24 | 1.390749 |
| C23 | C25 | 1.387214 |
| C24 | H43 | 1.082719 |
| C24 | C26 | 1.387444 |
| C25 | H44 | 1.082569 |
| C25 | C27 | 1.387862 |
| C26 | H45 | 1.082069 |
| C26 | C28 | 1.388581 |
| C27 | H46 | 1.082005 |
| C27 | C28 | 1.387871 |
| C28 | H47 | 1.081605 |
Solvation input
| CPCM Dielectric | -0.03495712Eh |
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 | -2050.67178775 | Eh |
| Nuclear Repulsion | 2852.47606808 | Eh |
| Electronic Energy | -4903.14785583 | Eh |
| One Electron Energy | -8480.34957149 | Eh |
| Two Electron Energy | 3577.20171566 | Eh |
| Potential Energy | -4095.12626851 | Eh |
| Kinetic Energy | 2044.45448076 | Eh |
| Virial Ratio | 2.00304106 | |
| Dispersion correction | -0.026090424 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.60406 | -7.91588 | -1.31182 |
| y | -10.75618 | 10.05642 | -0.69977 |
| z | 16.65939 | -16.73293 | -0.07353 |
| μ [Debye] | 3.78374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67178775 | Eh |
| Final Single Point Energy | -2050.69787817 | |
| CPCM Dielectric | -0.03495712 | Eh |
| Nuclear Repulsion | 2852.47606808 | Eh |
| Dispersion correction | -0.026090424 | Eh |
Report data
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