GENERAL INFO
| Title: | Cypermethrin_beta_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457452 |
| 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 | 1.720432 |
| Cl2 | C14 | 1.722423 |
| O3 | C15 | 1.417383 |
| O3 | C13 | 1.347865 |
| O4 | C13 | 1.205178 |
| O5 | C20 | 1.372349 |
| O5 | C23 | 1.369784 |
| N6 | C17 | 1.150233 |
| C7 | C10 | 1.509222 |
| C7 | C8 | 1.491478 |
| C7 | C11 | 1.509781 |
| C7 | C9 | 1.515033 |
| C8 | H29 | 1.084971 |
| C8 | C12 | 1.470938 |
| C8 | C9 | 1.529317 |
| C9 | H30 | 1.083350 |
| C9 | C13 | 1.468331 |
| C10 | H33 | 1.086748 |
| C10 | H32 | 1.090984 |
| C10 | H31 | 1.091034 |
| C11 | H34 | 1.091208 |
| C11 | H36 | 1.089514 |
| C11 | H35 | 1.090750 |
| C12 | H37 | 1.083295 |
| C12 | C14 | 1.326627 |
| C15 | C16 | 1.514161 |
| C15 | C17 | 1.463816 |
| C15 | H38 | 1.095398 |
| C16 | C19 | 1.386896 |
| C16 | C18 | 1.388973 |
| C18 | H39 | 1.083109 |
| C18 | C20 | 1.384559 |
| C19 | C21 | 1.387805 |
| C19 | H40 | 1.082825 |
| C20 | C22 | 1.388489 |
| C21 | H41 | 1.081582 |
| C21 | C22 | 1.385371 |
| C22 | H42 | 1.082653 |
| C23 | C25 | 1.389743 |
| C23 | C24 | 1.389568 |
| C24 | H43 | 1.082732 |
| C24 | C26 | 1.385746 |
| C25 | H44 | 1.082246 |
| C25 | C27 | 1.389239 |
| C26 | C28 | 1.389329 |
| C26 | H45 | 1.082129 |
| C27 | H46 | 1.082195 |
| C27 | C28 | 1.387038 |
| C28 | H47 | 1.081566 |
Solvation input
| CPCM Dielectric | -0.03795480Eh |
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 | -2050.67106838 | Eh |
| Nuclear Repulsion | 2897.33168780 | Eh |
| Electronic Energy | -4948.00275618 | Eh |
| One Electron Energy | -8570.72993378 | Eh |
| Two Electron Energy | 3622.72717759 | Eh |
| Potential Energy | -4095.13219696 | Eh |
| Kinetic Energy | 2044.46112858 | Eh |
| Virial Ratio | 2.00303745 | |
| Dispersion correction | -0.026770002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.53145 | -6.52238 | -0.99093 |
| y | -11.72594 | 10.85865 | -0.86729 |
| z | 14.93240 | -13.32902 | 1.60338 |
| μ [Debye] | 5.27383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67106838 | Eh |
| Final Single Point Energy | -2050.69783838 | |
| CPCM Dielectric | -0.0379548 | Eh |
| Nuclear Repulsion | 2897.3316878 | Eh |
| Dispersion correction | -0.026770002 | Eh |
Report data
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