GENERAL INFO
| Title: | Cypermethrin_beta_CONF321_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457271 |
| 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 | 1.721331 |
| Cl2 | C14 | 1.722990 |
| O3 | C13 | 1.345285 |
| O3 | C15 | 1.423515 |
| O4 | C13 | 1.202779 |
| O5 | C23 | 1.372711 |
| O5 | C20 | 1.361334 |
| N6 | C17 | 1.148425 |
| C7 | C10 | 1.508870 |
| C7 | C8 | 1.501041 |
| C7 | C11 | 1.509585 |
| C7 | C9 | 1.517398 |
| C8 | C12 | 1.467566 |
| C8 | H29 | 1.083924 |
| C8 | C9 | 1.515512 |
| C9 | C13 | 1.473351 |
| C9 | H30 | 1.084076 |
| C10 | H32 | 1.091327 |
| C10 | H33 | 1.087657 |
| C10 | H31 | 1.091696 |
| C11 | H36 | 1.091428 |
| C11 | H34 | 1.089225 |
| C11 | H35 | 1.091544 |
| C12 | H37 | 1.083488 |
| C12 | C14 | 1.327099 |
| C15 | C17 | 1.465460 |
| C15 | H38 | 1.093502 |
| C15 | C16 | 1.507042 |
| C16 | C19 | 1.391208 |
| C16 | C18 | 1.385821 |
| C18 | H39 | 1.083593 |
| C18 | C20 | 1.390193 |
| C19 | C21 | 1.384277 |
| C19 | H40 | 1.083080 |
| C20 | C22 | 1.388292 |
| C21 | C22 | 1.388277 |
| C21 | H41 | 1.081962 |
| C22 | H42 | 1.082241 |
| C23 | C25 | 1.385038 |
| C23 | C24 | 1.388891 |
| C24 | H43 | 1.082774 |
| C24 | C26 | 1.386400 |
| C25 | H44 | 1.082678 |
| C25 | C27 | 1.388579 |
| C26 | H45 | 1.082233 |
| C26 | C28 | 1.388818 |
| C27 | H46 | 1.081933 |
| C27 | C28 | 1.387139 |
| C28 | H47 | 1.081938 |
Solvation input
| CPCM Dielectric | -0.03060487Eh |
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 | -2050.68638795 | Eh |
| Nuclear Repulsion | 2641.13111809 | Eh |
| Electronic Energy | -4691.81750604 | Eh |
| One Electron Energy | -8057.49174329 | Eh |
| Two Electron Energy | 3365.67423724 | Eh |
| Potential Energy | -4095.16680999 | Eh |
| Kinetic Energy | 2044.48042203 | Eh |
| Virial Ratio | 2.00303547 | |
| Dispersion correction | -0.022095834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.58478 | -23.24289 | -0.65810 |
| y | 5.64137 | -4.59354 | 1.04783 |
| z | -3.42328 | 2.06851 | -1.35476 |
| μ [Debye] | 4.66365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68638795 | Eh |
| Final Single Point Energy | -2050.70848379 | |
| CPCM Dielectric | -0.03060487 | Eh |
| Nuclear Repulsion | 2641.13111809 | Eh |
| Dispersion correction | -0.022095834 | Eh |
Report data
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