GENERAL INFO
| Title: | Cypermethrin_zeta_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420952 |
| 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 | 1.719748 |
| Cl2 | C14 | 1.722331 |
| O3 | C13 | 1.340602 |
| O3 | C15 | 1.417609 |
| O4 | C13 | 1.206260 |
| O5 | C20 | 1.365884 |
| O5 | C23 | 1.375861 |
| N6 | C17 | 1.149988 |
| C7 | C8 | 1.502094 |
| C7 | C11 | 1.508855 |
| C7 | C9 | 1.515786 |
| C7 | C10 | 1.508359 |
| C8 | H29 | 1.083235 |
| C8 | C12 | 1.468635 |
| C8 | C9 | 1.516689 |
| C9 | H30 | 1.084333 |
| C9 | C13 | 1.472679 |
| C10 | H33 | 1.091337 |
| C10 | H32 | 1.087572 |
| C10 | H31 | 1.091098 |
| C11 | H36 | 1.091159 |
| C11 | H35 | 1.089119 |
| C11 | H34 | 1.091118 |
| C12 | H37 | 1.083574 |
| C12 | C14 | 1.327378 |
| C15 | C17 | 1.463539 |
| C15 | H38 | 1.094979 |
| C15 | C16 | 1.514304 |
| C16 | C18 | 1.389533 |
| C16 | C19 | 1.386421 |
| C18 | C20 | 1.387897 |
| C18 | H39 | 1.083311 |
| C19 | H40 | 1.082410 |
| C19 | C21 | 1.387807 |
| C20 | C22 | 1.389768 |
| C21 | H41 | 1.081577 |
| C21 | C22 | 1.384709 |
| C22 | H42 | 1.082399 |
| C23 | C24 | 1.386889 |
| C23 | C25 | 1.388789 |
| C24 | C26 | 1.388170 |
| C24 | H43 | 1.082645 |
| C25 | C27 | 1.387575 |
| C25 | H44 | 1.082876 |
| C26 | H45 | 1.081765 |
| C26 | C28 | 1.387476 |
| C27 | H46 | 1.082109 |
| C27 | C28 | 1.388372 |
| C28 | H47 | 1.081535 |
Solvation input
| CPCM Dielectric | -0.03770244Eh |
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 | -2050.66925532 | Eh |
| Nuclear Repulsion | 2936.19514951 | Eh |
| Electronic Energy | -4986.86440482 | Eh |
| One Electron Energy | -8647.95961637 | Eh |
| Two Electron Energy | 3661.09521155 | Eh |
| Potential Energy | -4095.13231215 | Eh |
| Kinetic Energy | 2044.46305683 | Eh |
| Virial Ratio | 2.00303561 | |
| Dispersion correction | -0.028537128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.07286 | -13.34768 | -0.27482 |
| y | 10.87731 | -9.84277 | 1.03454 |
| z | 3.30903 | -2.34891 | 0.96012 |
| μ [Debye] | 3.65491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66925532 | Eh |
| Final Single Point Energy | -2050.69779244 | |
| CPCM Dielectric | -0.03770244 | Eh |
| Nuclear Repulsion | 2936.19514951 | Eh |
| Dispersion correction | -0.028537128 | Eh |
Report data
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