GENERAL INFO
| Title: | Cypermethrin_beta_CONF187_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421808 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721469 |
| Cl2 | C14 | 1.722184 |
| O3 | C15 | 1.416716 |
| O3 | C13 | 1.347492 |
| O4 | C13 | 1.204561 |
| O5 | C20 | 1.366768 |
| O5 | C23 | 1.374978 |
| N6 | C17 | 1.150132 |
| C7 | C9 | 1.518975 |
| C7 | C11 | 1.508283 |
| C7 | C8 | 1.502501 |
| C7 | C10 | 1.507889 |
| C8 | C9 | 1.511740 |
| C8 | C12 | 1.467456 |
| C8 | H29 | 1.084113 |
| C9 | H30 | 1.084243 |
| C9 | C13 | 1.470505 |
| C10 | H33 | 1.091487 |
| C10 | H32 | 1.088102 |
| C10 | H31 | 1.091192 |
| C11 | H34 | 1.088912 |
| C11 | H35 | 1.091349 |
| C11 | H36 | 1.090896 |
| C12 | H37 | 1.083469 |
| C12 | C14 | 1.326536 |
| C15 | C16 | 1.516887 |
| C15 | C17 | 1.467456 |
| C15 | H38 | 1.093451 |
| C16 | C19 | 1.390832 |
| C16 | C18 | 1.387324 |
| C18 | H39 | 1.083024 |
| C18 | C20 | 1.389933 |
| C19 | H40 | 1.081841 |
| C19 | C21 | 1.386152 |
| C20 | C22 | 1.386511 |
| C21 | C22 | 1.385620 |
| C21 | H41 | 1.081596 |
| C22 | H42 | 1.082263 |
| C23 | C25 | 1.389017 |
| C23 | C24 | 1.386180 |
| C24 | H43 | 1.082409 |
| C24 | C26 | 1.388145 |
| C25 | C27 | 1.387146 |
| C25 | H44 | 1.082532 |
| C26 | C28 | 1.387547 |
| C26 | H45 | 1.081830 |
| C27 | C28 | 1.388754 |
| C27 | H46 | 1.081890 |
| C28 | H47 | 1.081693 |
Solvation input
| CPCM Dielectric | -0.04068947Eh |
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 | -2050.67149966 | Eh |
| Nuclear Repulsion | 2737.60822311 | Eh |
| Electronic Energy | -4788.27972277 | Eh |
| One Electron Energy | -8251.37696349 | Eh |
| Two Electron Energy | 3463.09724072 | Eh |
| Potential Energy | -4095.13079218 | Eh |
| Kinetic Energy | 2044.45929253 | Eh |
| Virial Ratio | 2.00303856 | |
| Dispersion correction | -0.024867514 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.19652 | -24.27641 | 1.92011 |
| y | 12.91902 | -14.98620 | -2.06719 |
| z | 17.55440 | -16.04232 | 1.51208 |
| μ [Debye] | 8.13632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67149966 | Eh |
| Final Single Point Energy | -2050.69636717 | |
| CPCM Dielectric | -0.04068947 | Eh |
| Nuclear Repulsion | 2737.60822311 | Eh |
| Dispersion correction | -0.024867514 | Eh |
Report data
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