GENERAL INFO
| Title: | Cypermethrin_theta_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457785 |
| 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 | 1.720789 |
| Cl2 | C14 | 1.722783 |
| O3 | C13 | 1.348183 |
| O3 | C15 | 1.410356 |
| O4 | C13 | 1.202588 |
| O5 | C20 | 1.359106 |
| O5 | C23 | 1.372996 |
| N6 | C17 | 1.148339 |
| C7 | C8 | 1.500379 |
| C7 | C11 | 1.510081 |
| C7 | C10 | 1.508862 |
| C7 | C9 | 1.515900 |
| C8 | C12 | 1.467763 |
| C8 | H29 | 1.084188 |
| C8 | C9 | 1.520477 |
| C9 | H30 | 1.083974 |
| C9 | C13 | 1.470442 |
| C10 | H31 | 1.091626 |
| C10 | H33 | 1.087284 |
| C10 | H32 | 1.091631 |
| C11 | H34 | 1.089327 |
| C11 | H36 | 1.091296 |
| C11 | H35 | 1.091526 |
| C12 | H37 | 1.083372 |
| C12 | C14 | 1.326574 |
| C15 | C16 | 1.519178 |
| C15 | H38 | 1.094303 |
| C15 | C17 | 1.470680 |
| C16 | C18 | 1.389419 |
| C16 | C19 | 1.388594 |
| C18 | C20 | 1.389836 |
| C18 | H39 | 1.081649 |
| C19 | H40 | 1.082978 |
| C19 | C21 | 1.387294 |
| C20 | C22 | 1.389715 |
| C21 | C22 | 1.383198 |
| C21 | H41 | 1.082055 |
| C22 | H42 | 1.082658 |
| C23 | C24 | 1.388391 |
| C23 | C25 | 1.385832 |
| C24 | C26 | 1.387287 |
| C24 | H43 | 1.083170 |
| C25 | C27 | 1.388300 |
| C25 | H44 | 1.082831 |
| C26 | H45 | 1.082341 |
| C26 | C28 | 1.389039 |
| C27 | H46 | 1.081755 |
| C27 | C28 | 1.387401 |
| C28 | H47 | 1.081992 |
Solvation input
| CPCM Dielectric | -0.03333733Eh |
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 | -2050.68403239 | Eh |
| Nuclear Repulsion | 2911.37805892 | Eh |
| Electronic Energy | -4962.06209132 | Eh |
| One Electron Energy | -8598.40236215 | Eh |
| Two Electron Energy | 3636.34027083 | Eh |
| Potential Energy | -4095.14980681 | Eh |
| Kinetic Energy | 2044.46577442 | Eh |
| Virial Ratio | 2.00304151 | |
| Dispersion correction | -0.027927136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.10750 | 14.20534 | 1.09784 |
| y | -9.24580 | 9.29456 | 0.04877 |
| z | 8.68286 | -6.31600 | 2.36687 |
| μ [Debye] | 6.63292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68403239 | Eh |
| Final Single Point Energy | -2050.71195953 | |
| CPCM Dielectric | -0.03333733 | Eh |
| Nuclear Repulsion | 2911.37805892 | Eh |
| Dispersion correction | -0.027927136 | Eh |
Report data
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