GENERAL INFO
| Title: | Cypermethrin_beta_CONF206_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457386 |
| 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 | 1.721169 |
| Cl2 | C14 | 1.718569 |
| O3 | C15 | 1.421642 |
| O3 | C13 | 1.346386 |
| O4 | C13 | 1.206029 |
| O5 | C23 | 1.376943 |
| O5 | C20 | 1.365858 |
| N6 | C17 | 1.150077 |
| C7 | C9 | 1.521751 |
| C7 | C10 | 1.508027 |
| C7 | C11 | 1.509202 |
| C7 | C8 | 1.485720 |
| C8 | C9 | 1.520318 |
| C8 | H29 | 1.086827 |
| C8 | C12 | 1.477625 |
| C9 | H30 | 1.083447 |
| C9 | C13 | 1.467411 |
| C10 | H33 | 1.087353 |
| C10 | H31 | 1.090937 |
| C10 | H32 | 1.091239 |
| C11 | H34 | 1.091386 |
| C11 | H35 | 1.090788 |
| C11 | H36 | 1.090063 |
| C12 | C14 | 1.325868 |
| C12 | H37 | 1.084251 |
| C15 | C16 | 1.511518 |
| C15 | H38 | 1.094801 |
| C15 | C17 | 1.463318 |
| C16 | C18 | 1.384806 |
| C16 | C19 | 1.390350 |
| C18 | C20 | 1.388940 |
| C18 | H39 | 1.083348 |
| C19 | H40 | 1.082446 |
| C19 | C21 | 1.385665 |
| C20 | C22 | 1.388807 |
| C21 | C22 | 1.388307 |
| C21 | H41 | 1.081799 |
| C22 | H42 | 1.082291 |
| C23 | C24 | 1.388496 |
| C23 | C25 | 1.385519 |
| C24 | C26 | 1.387027 |
| C24 | H43 | 1.083040 |
| C25 | H44 | 1.082534 |
| C25 | C27 | 1.388901 |
| C26 | C28 | 1.389599 |
| C26 | H45 | 1.082044 |
| C27 | H46 | 1.081992 |
| C27 | C28 | 1.387580 |
| C28 | H47 | 1.081713 |
Solvation input
| CPCM Dielectric | -0.03618482Eh |
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 | -2050.67073314 | Eh |
| Nuclear Repulsion | 2790.21933550 | Eh |
| Electronic Energy | -4840.89006864 | Eh |
| One Electron Energy | -8356.41293492 | Eh |
| Two Electron Energy | 3515.52286628 | Eh |
| Potential Energy | -4095.13744487 | Eh |
| Kinetic Energy | 2044.46671173 | Eh |
| Virial Ratio | 2.00303454 | |
| Dispersion correction | -0.025365518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.35003 | -4.48754 | -2.13751 |
| y | -2.38249 | 1.98292 | -0.39957 |
| z | 20.58646 | -20.03530 | 0.55117 |
| μ [Debye] | 5.70200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67073314 | Eh |
| Final Single Point Energy | -2050.69609866 | |
| CPCM Dielectric | -0.03618482 | Eh |
| Nuclear Repulsion | 2790.2193355 | Eh |
| Dispersion correction | -0.025365518 | Eh |
Report data
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