GENERAL INFO
| Title: | Cypermethrin_beta_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457319 |
| 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 | 1.720719 |
| Cl2 | C14 | 1.721649 |
| O3 | C13 | 1.345916 |
| O3 | C15 | 1.414164 |
| O4 | C13 | 1.202687 |
| O5 | C20 | 1.366675 |
| O5 | C23 | 1.369685 |
| N6 | C17 | 1.148340 |
| C7 | C9 | 1.517489 |
| C7 | C10 | 1.507706 |
| C7 | C8 | 1.502258 |
| C7 | C11 | 1.509157 |
| C8 | H29 | 1.084769 |
| C8 | C9 | 1.512748 |
| C8 | C12 | 1.470179 |
| C9 | H30 | 1.084302 |
| C9 | C13 | 1.472839 |
| C10 | H33 | 1.087918 |
| C10 | H32 | 1.091535 |
| C10 | H31 | 1.091742 |
| C11 | H35 | 1.091424 |
| C11 | H36 | 1.089392 |
| C11 | H34 | 1.091410 |
| C12 | H37 | 1.083376 |
| C12 | C14 | 1.325865 |
| C15 | C16 | 1.515372 |
| C15 | C17 | 1.465599 |
| C15 | H38 | 1.095985 |
| C16 | C19 | 1.389783 |
| C16 | C18 | 1.385037 |
| C18 | H39 | 1.083334 |
| C18 | C20 | 1.388940 |
| C19 | H40 | 1.083148 |
| C19 | C21 | 1.385561 |
| C20 | C22 | 1.385561 |
| C21 | C22 | 1.387692 |
| C21 | H41 | 1.082045 |
| C22 | H42 | 1.082654 |
| C23 | C25 | 1.388147 |
| C23 | C24 | 1.390142 |
| C24 | H43 | 1.082817 |
| C24 | C26 | 1.387216 |
| C25 | H44 | 1.082900 |
| C25 | C27 | 1.387520 |
| C26 | C28 | 1.388205 |
| C26 | H45 | 1.082323 |
| C27 | C28 | 1.388087 |
| C27 | H46 | 1.082473 |
| C28 | H47 | 1.081732 |
Solvation input
| CPCM Dielectric | -0.03144832Eh |
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 | -2050.68587026 | Eh |
| Nuclear Repulsion | 2891.13927363 | Eh |
| Electronic Energy | -4941.82514389 | Eh |
| One Electron Energy | -8557.51917814 | Eh |
| Two Electron Energy | 3615.69403425 | Eh |
| Potential Energy | -4095.15780246 | Eh |
| Kinetic Energy | 2044.47193221 | Eh |
| Virial Ratio | 2.00303939 | |
| Dispersion correction | -0.028206578 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.76324 | -13.47046 | -0.70722 |
| y | -10.90333 | 10.17350 | -0.72983 |
| z | 0.07524 | 0.53511 | 0.61034 |
| μ [Debye] | 3.01321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68587026 | Eh |
| Final Single Point Energy | -2050.71407683 | |
| CPCM Dielectric | -0.03144832 | Eh |
| Nuclear Repulsion | 2891.13927363 | Eh |
| Dispersion correction | -0.028206578 | Eh |
Report data
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