GENERAL INFO
| Title: | Cypermethrin_beta_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457366 |
| 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 | 1.721992 |
| Cl2 | C14 | 1.722129 |
| O3 | C15 | 1.416542 |
| O3 | C13 | 1.346304 |
| O4 | C13 | 1.204326 |
| O5 | C23 | 1.375577 |
| O5 | C20 | 1.370045 |
| N6 | C17 | 1.150138 |
| C7 | C9 | 1.517679 |
| C7 | C10 | 1.507648 |
| C7 | C8 | 1.503012 |
| C7 | C11 | 1.508984 |
| C8 | H29 | 1.084348 |
| C8 | C9 | 1.512276 |
| C8 | C12 | 1.468795 |
| C9 | H30 | 1.084356 |
| C9 | C13 | 1.471827 |
| C10 | H31 | 1.090811 |
| C10 | H33 | 1.087183 |
| C10 | H32 | 1.090476 |
| C11 | H34 | 1.091028 |
| C11 | H35 | 1.088908 |
| C11 | H36 | 1.091313 |
| C12 | C14 | 1.326350 |
| C12 | H37 | 1.083690 |
| C15 | C16 | 1.514721 |
| C15 | C17 | 1.463950 |
| C15 | H38 | 1.095533 |
| C16 | C18 | 1.385579 |
| C16 | C19 | 1.389465 |
| C18 | C20 | 1.388497 |
| C18 | H39 | 1.082991 |
| C19 | H40 | 1.082942 |
| C19 | C21 | 1.386212 |
| C20 | C22 | 1.386179 |
| C21 | H41 | 1.081844 |
| C21 | C22 | 1.387631 |
| C22 | H42 | 1.082315 |
| C23 | C24 | 1.390132 |
| C23 | C25 | 1.386464 |
| C24 | H43 | 1.082655 |
| C24 | C26 | 1.386862 |
| C25 | H44 | 1.082705 |
| C25 | C27 | 1.388714 |
| C26 | H45 | 1.082106 |
| C26 | C28 | 1.389175 |
| C27 | C28 | 1.387730 |
| C27 | H46 | 1.082234 |
| C28 | H47 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03675463Eh |
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 | -2050.67287039 | Eh |
| Nuclear Repulsion | 2887.36795789 | Eh |
| Electronic Energy | -4938.04082828 | Eh |
| One Electron Energy | -8549.87070946 | Eh |
| Two Electron Energy | 3611.82988118 | Eh |
| Potential Energy | -4095.12360227 | Eh |
| Kinetic Energy | 2044.45073188 | Eh |
| Virial Ratio | 2.00304343 | |
| Dispersion correction | -0.028113867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.66421 | -13.48497 | -0.82076 |
| y | -10.84149 | 10.01796 | -0.82353 |
| z | -3.76043 | 4.14874 | 0.38831 |
| μ [Debye] | 3.11578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67287039 | Eh |
| Final Single Point Energy | -2050.70098426 | |
| CPCM Dielectric | -0.03675463 | Eh |
| Nuclear Repulsion | 2887.36795789 | Eh |
| Dispersion correction | -0.028113867 | Eh |
Report data
This HTML file
