GENERAL INFO
| Title: | Cypermethrin_zeta_CONF276_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458269 |
| 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 | 1.719774 |
| Cl2 | C14 | 1.720333 |
| O3 | C15 | 1.418049 |
| O3 | C13 | 1.347178 |
| O4 | C13 | 1.205004 |
| O5 | C23 | 1.372780 |
| O5 | C20 | 1.365909 |
| N6 | C17 | 1.149884 |
| C7 | C11 | 1.508125 |
| C7 | C8 | 1.491410 |
| C7 | C9 | 1.527618 |
| C7 | C10 | 1.507777 |
| C8 | C12 | 1.479562 |
| C8 | H29 | 1.087459 |
| C8 | C9 | 1.505106 |
| C9 | H30 | 1.084039 |
| C9 | C13 | 1.467893 |
| C10 | H32 | 1.091595 |
| C10 | H31 | 1.087792 |
| C10 | H33 | 1.090907 |
| C11 | H36 | 1.089919 |
| C11 | H34 | 1.091334 |
| C11 | H35 | 1.090899 |
| C12 | H37 | 1.084009 |
| C12 | C14 | 1.324887 |
| C15 | H38 | 1.095128 |
| C15 | C17 | 1.462995 |
| C15 | C16 | 1.513805 |
| C16 | C19 | 1.386809 |
| C16 | C18 | 1.387933 |
| C18 | H39 | 1.083332 |
| C18 | C20 | 1.387140 |
| C19 | H40 | 1.082383 |
| C19 | C21 | 1.387167 |
| C20 | C22 | 1.390033 |
| C21 | C22 | 1.386800 |
| C21 | H41 | 1.081571 |
| C22 | H42 | 1.082069 |
| C23 | C25 | 1.389123 |
| C23 | C24 | 1.387768 |
| C24 | H43 | 1.082701 |
| C24 | C26 | 1.387331 |
| C25 | H44 | 1.082595 |
| C25 | C27 | 1.387892 |
| C26 | H45 | 1.082106 |
| C26 | C28 | 1.388166 |
| C27 | H46 | 1.081983 |
| C27 | C28 | 1.388675 |
| C28 | H47 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03627968Eh |
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 | -2050.66987862 | Eh |
| Nuclear Repulsion | 2754.73538404 | Eh |
| Electronic Energy | -4805.40526266 | Eh |
| One Electron Energy | -8285.12271447 | Eh |
| Two Electron Energy | 3479.71745181 | Eh |
| Potential Energy | -4095.13912940 | Eh |
| Kinetic Energy | 2044.46925078 | Eh |
| Virial Ratio | 2.00303288 | |
| Dispersion correction | -0.025463993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.51501 | 5.30434 | -1.21067 |
| y | -40.22758 | 39.14485 | -1.08273 |
| z | 18.10586 | -16.19546 | 1.91040 |
| μ [Debye] | 6.37360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66987862 | Eh |
| Final Single Point Energy | -2050.69534262 | |
| CPCM Dielectric | -0.03627968 | Eh |
| Nuclear Repulsion | 2754.73538404 | Eh |
| Dispersion correction | -0.025463993 | Eh |
Report data
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