GENERAL INFO
| Title: | Cypermethrin_theta_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457654 |
| 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 | 1.720313 |
| Cl2 | C14 | 1.722419 |
| O3 | C13 | 1.340818 |
| O3 | C15 | 1.417834 |
| O4 | C13 | 1.203518 |
| O5 | C23 | 1.376025 |
| O5 | C20 | 1.359091 |
| N6 | C17 | 1.148241 |
| C7 | C8 | 1.504419 |
| C7 | C11 | 1.508810 |
| C7 | C9 | 1.515838 |
| C7 | C10 | 1.508440 |
| C8 | H29 | 1.083535 |
| C8 | C12 | 1.469884 |
| C8 | C9 | 1.512546 |
| C9 | C13 | 1.475648 |
| C9 | H30 | 1.084806 |
| C10 | H32 | 1.088372 |
| C10 | H33 | 1.091787 |
| C10 | H31 | 1.091415 |
| C11 | H34 | 1.091619 |
| C11 | H36 | 1.089524 |
| C11 | H35 | 1.091462 |
| C12 | C14 | 1.327156 |
| C12 | H37 | 1.083802 |
| C15 | C17 | 1.464616 |
| C15 | H38 | 1.095141 |
| C15 | C16 | 1.513829 |
| C16 | C18 | 1.390665 |
| C16 | C19 | 1.384781 |
| C18 | C20 | 1.387683 |
| C18 | H39 | 1.082569 |
| C19 | H40 | 1.082624 |
| C19 | C21 | 1.389363 |
| C20 | C22 | 1.392617 |
| C21 | H41 | 1.082028 |
| C21 | C22 | 1.382862 |
| C22 | H42 | 1.082817 |
| C23 | C24 | 1.385626 |
| C23 | C25 | 1.387455 |
| C24 | C26 | 1.389027 |
| C24 | H43 | 1.082956 |
| C25 | C27 | 1.387380 |
| C25 | H44 | 1.083247 |
| C26 | C28 | 1.387924 |
| C26 | H45 | 1.082139 |
| C27 | C28 | 1.389258 |
| C27 | H46 | 1.082451 |
| C28 | H47 | 1.081842 |
Solvation input
| CPCM Dielectric | -0.03191731Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68429708 | Eh |
| Nuclear Repulsion | 2923.94247363 | Eh |
| Electronic Energy | -4974.62677071 | Eh |
| One Electron Energy | -8623.23824263 | Eh |
| Two Electron Energy | 3648.61147192 | Eh |
| Potential Energy | -4095.15557647 | Eh |
| Kinetic Energy | 2044.47127939 | Eh |
| Virial Ratio | 2.00303894 | |
| Dispersion correction | -0.028506384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.83776 | 14.35585 | 0.51809 |
| y | -9.45695 | 8.61160 | -0.84536 |
| z | 8.59482 | -7.36035 | 1.23448 |
| μ [Debye] | 4.02455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68429708 | Eh |
| Final Single Point Energy | -2050.71280347 | |
| CPCM Dielectric | -0.03191731 | Eh |
| Nuclear Repulsion | 2923.94247363 | Eh |
| Dispersion correction | -0.028506384 | Eh |
Report data
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