GENERAL INFO
| Title: | Cypermethrin_beta_CONF209_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421793 |
| 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 | 1.720778 |
| Cl2 | C14 | 1.719955 |
| O3 | C13 | 1.345680 |
| O3 | C15 | 1.426108 |
| O4 | C13 | 1.206243 |
| O5 | C23 | 1.375075 |
| O5 | C20 | 1.365674 |
| N6 | C17 | 1.150238 |
| C7 | C10 | 1.507688 |
| C7 | C11 | 1.509184 |
| C7 | C9 | 1.522062 |
| C7 | C8 | 1.486621 |
| C8 | C12 | 1.478868 |
| C8 | H29 | 1.087333 |
| C8 | C9 | 1.516170 |
| C9 | C13 | 1.467753 |
| C9 | H30 | 1.083550 |
| C10 | H33 | 1.091193 |
| C10 | H32 | 1.091070 |
| C10 | H31 | 1.087479 |
| C11 | H35 | 1.091270 |
| C11 | H34 | 1.090341 |
| C11 | H36 | 1.090818 |
| C12 | C14 | 1.325643 |
| C12 | H37 | 1.084024 |
| C15 | H38 | 1.094155 |
| C15 | C17 | 1.462803 |
| C15 | C16 | 1.509838 |
| C16 | C18 | 1.387134 |
| C16 | C19 | 1.390387 |
| C18 | C20 | 1.389485 |
| C18 | H39 | 1.082724 |
| C19 | H40 | 1.082990 |
| C19 | C21 | 1.385737 |
| C20 | C22 | 1.387912 |
| C21 | H41 | 1.081545 |
| C21 | C22 | 1.386502 |
| C22 | H42 | 1.082477 |
| C23 | C24 | 1.389044 |
| C23 | C25 | 1.386179 |
| C24 | C26 | 1.387306 |
| C24 | H43 | 1.082801 |
| C25 | C27 | 1.388254 |
| C25 | H44 | 1.082550 |
| C26 | H45 | 1.082044 |
| C26 | C28 | 1.389131 |
| C27 | H46 | 1.081980 |
| C27 | C28 | 1.387783 |
| C28 | H47 | 1.081730 |
Solvation input
| CPCM Dielectric | -0.03458753Eh |
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 | -2050.67027484 | Eh |
| Nuclear Repulsion | 2832.27892954 | Eh |
| Electronic Energy | -4882.94920438 | Eh |
| One Electron Energy | -8440.66586784 | Eh |
| Two Electron Energy | 3557.71666345 | Eh |
| Potential Energy | -4095.13879373 | Eh |
| Kinetic Energy | 2044.46851889 | Eh |
| Virial Ratio | 2.00303343 | |
| Dispersion correction | -0.025940306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.15038 | -2.73084 | -1.58046 |
| y | -2.48717 | 1.88094 | -0.60623 |
| z | 26.62906 | -25.98418 | 0.64488 |
| μ [Debye] | 4.60425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67027484 | Eh |
| Final Single Point Energy | -2050.69621515 | |
| CPCM Dielectric | -0.03458753 | Eh |
| Nuclear Repulsion | 2832.27892954 | Eh |
| Dispersion correction | -0.025940306 | Eh |
Report data
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