GENERAL INFO
| Title: | Cypermethrin_beta_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457256 |
| 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 | 1.720299 |
| Cl2 | C14 | 1.719437 |
| O3 | C15 | 1.427510 |
| O3 | C13 | 1.345736 |
| O4 | C13 | 1.204322 |
| O5 | C23 | 1.372434 |
| O5 | C20 | 1.361319 |
| N6 | C17 | 1.148054 |
| C7 | C9 | 1.520278 |
| C7 | C10 | 1.507738 |
| C7 | C11 | 1.509439 |
| C7 | C8 | 1.486406 |
| C8 | C9 | 1.519966 |
| C8 | H29 | 1.087161 |
| C8 | C12 | 1.477688 |
| C9 | H30 | 1.083759 |
| C9 | C13 | 1.469739 |
| C10 | H33 | 1.087727 |
| C10 | H31 | 1.091345 |
| C10 | H32 | 1.091690 |
| C11 | H36 | 1.091695 |
| C11 | H34 | 1.091236 |
| C11 | H35 | 1.090611 |
| C12 | C14 | 1.325878 |
| C12 | H37 | 1.083860 |
| C15 | C16 | 1.509350 |
| C15 | H38 | 1.093820 |
| C15 | C17 | 1.462823 |
| C16 | C18 | 1.386395 |
| C16 | C19 | 1.390991 |
| C18 | C20 | 1.390283 |
| C18 | H39 | 1.083032 |
| C19 | H40 | 1.083054 |
| C19 | C21 | 1.383948 |
| C20 | C22 | 1.388895 |
| C21 | H41 | 1.081936 |
| C21 | C22 | 1.387716 |
| C22 | H42 | 1.082330 |
| C23 | C24 | 1.388890 |
| C23 | C25 | 1.385944 |
| C24 | C26 | 1.386694 |
| C24 | H43 | 1.083191 |
| C25 | C27 | 1.388797 |
| C25 | H44 | 1.082820 |
| C26 | C28 | 1.389400 |
| C26 | H45 | 1.082319 |
| C27 | C28 | 1.387457 |
| C27 | H46 | 1.082382 |
| C28 | H47 | 1.082102 |
Solvation input
| CPCM Dielectric | -0.02883352Eh |
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 | -2050.68276897 | Eh |
| Nuclear Repulsion | 2843.72453238 | Eh |
| Electronic Energy | -4894.40730135 | Eh |
| One Electron Energy | -8463.51001020 | Eh |
| Two Electron Energy | 3569.10270885 | Eh |
| Potential Energy | -4095.16985751 | Eh |
| Kinetic Energy | 2044.48708854 | Eh |
| Virial Ratio | 2.00303043 | |
| Dispersion correction | -0.026321031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.25624 | -6.01431 | -1.75807 |
| y | -6.20182 | 6.24979 | 0.04797 |
| z | 11.38072 | -11.38177 | -0.00105 |
| μ [Debye] | 4.47033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68276897 | Eh |
| Final Single Point Energy | -2050.70909 | |
| CPCM Dielectric | -0.02883352 | Eh |
| Nuclear Repulsion | 2843.72453238 | Eh |
| Dispersion correction | -0.026321031 | Eh |
Report data
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