GENERAL INFO
| Title: | Cypermethrin_beta_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457174 |
| 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 | 1.721457 |
| Cl2 | C14 | 1.719938 |
| O3 | C13 | 1.344426 |
| O3 | C15 | 1.423604 |
| O4 | C13 | 1.204351 |
| O5 | C23 | 1.370539 |
| O5 | C20 | 1.364621 |
| N6 | C17 | 1.147838 |
| C7 | C8 | 1.488064 |
| C7 | C10 | 1.508156 |
| C7 | C11 | 1.509483 |
| C7 | C9 | 1.521888 |
| C8 | H29 | 1.087530 |
| C8 | C12 | 1.478869 |
| C8 | C9 | 1.515298 |
| C9 | H30 | 1.083771 |
| C9 | C13 | 1.470052 |
| C10 | H32 | 1.087528 |
| C10 | H31 | 1.091663 |
| C10 | H33 | 1.091513 |
| C11 | H35 | 1.091368 |
| C11 | H36 | 1.090815 |
| C11 | H34 | 1.091788 |
| C12 | H37 | 1.084301 |
| C12 | C14 | 1.325799 |
| C15 | C17 | 1.464002 |
| C15 | H38 | 1.094259 |
| C15 | C16 | 1.510188 |
| C16 | C19 | 1.387198 |
| C16 | C18 | 1.389984 |
| C18 | C20 | 1.386897 |
| C18 | H39 | 1.084372 |
| C19 | C21 | 1.387699 |
| C19 | H40 | 1.082246 |
| C20 | C22 | 1.388799 |
| C21 | C22 | 1.385246 |
| C21 | H41 | 1.081783 |
| C22 | H42 | 1.082718 |
| C23 | C25 | 1.389648 |
| C23 | C24 | 1.386911 |
| C24 | H43 | 1.082874 |
| C24 | C26 | 1.387916 |
| C25 | H44 | 1.082961 |
| C25 | C27 | 1.387096 |
| C26 | C28 | 1.387843 |
| C26 | H45 | 1.082296 |
| C27 | C28 | 1.388477 |
| C27 | H46 | 1.082368 |
| C28 | H47 | 1.081982 |
Solvation input
| CPCM Dielectric | -0.02982451Eh |
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 | -2050.68428231 | Eh |
| Nuclear Repulsion | 2873.58542265 | Eh |
| Electronic Energy | -4924.26970496 | Eh |
| One Electron Energy | -8523.43615668 | Eh |
| Two Electron Energy | 3599.16645172 | Eh |
| Potential Energy | -4095.17151934 | Eh |
| Kinetic Energy | 2044.48723703 | Eh |
| Virial Ratio | 2.00303110 | |
| Dispersion correction | -0.026373728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.94070 | -9.73635 | -0.79565 |
| y | -12.69308 | 11.45571 | -1.23738 |
| z | -9.29422 | 9.92308 | 0.62886 |
| μ [Debye] | 4.06658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68428231 | Eh |
| Final Single Point Energy | -2050.71065604 | |
| CPCM Dielectric | -0.02982451 | Eh |
| Nuclear Repulsion | 2873.58542265 | Eh |
| Dispersion correction | -0.026373728 | Eh |
Report data
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