GENERAL INFO
| Title: | Cypermethrin_beta_CONF287_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457253 |
| 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 | 1.720920 |
| Cl2 | C14 | 1.722754 |
| O3 | C13 | 1.342581 |
| O3 | C15 | 1.425996 |
| O4 | C13 | 1.203798 |
| O5 | C23 | 1.370647 |
| O5 | C20 | 1.361705 |
| N6 | C17 | 1.148233 |
| C7 | C9 | 1.516297 |
| C7 | C10 | 1.508373 |
| C7 | C11 | 1.508950 |
| C7 | C8 | 1.500819 |
| C8 | C9 | 1.516614 |
| C8 | H29 | 1.083931 |
| C8 | C12 | 1.467724 |
| C9 | C13 | 1.473390 |
| C9 | H30 | 1.084239 |
| C10 | H33 | 1.087194 |
| C10 | H31 | 1.091321 |
| C10 | H32 | 1.090821 |
| C11 | H35 | 1.091138 |
| C11 | H36 | 1.089336 |
| C11 | H34 | 1.091468 |
| C12 | C14 | 1.326903 |
| C12 | H37 | 1.083387 |
| C15 | C16 | 1.508699 |
| C15 | H38 | 1.094063 |
| C15 | C17 | 1.463513 |
| C16 | C18 | 1.385772 |
| C16 | C19 | 1.390886 |
| C18 | H39 | 1.083371 |
| C18 | C20 | 1.389582 |
| C19 | H40 | 1.083279 |
| C19 | C21 | 1.384501 |
| C20 | C22 | 1.388680 |
| C21 | H41 | 1.081832 |
| C21 | C22 | 1.387823 |
| C22 | H42 | 1.082410 |
| C23 | C25 | 1.389524 |
| C23 | C24 | 1.386814 |
| C24 | C26 | 1.387981 |
| C24 | H43 | 1.082839 |
| C25 | C27 | 1.387054 |
| C25 | H44 | 1.083089 |
| C26 | H45 | 1.082343 |
| C26 | C28 | 1.387585 |
| C27 | C28 | 1.388922 |
| C27 | H46 | 1.082220 |
| C28 | H47 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03052557Eh |
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 | -2050.68684789 | Eh |
| Nuclear Repulsion | 2672.42367892 | Eh |
| Electronic Energy | -4723.11052681 | Eh |
| One Electron Energy | -8120.44926234 | Eh |
| Two Electron Energy | 3397.33873553 | Eh |
| Potential Energy | -4095.16954449 | Eh |
| Kinetic Energy | 2044.48269660 | Eh |
| Virial Ratio | 2.00303458 | |
| Dispersion correction | -0.022580478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.78534 | -21.16813 | -0.38279 |
| y | 2.89736 | -2.70392 | 0.19344 |
| z | 9.13231 | -9.65025 | -0.51794 |
| μ [Debye] | 1.70926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68684789 | Eh |
| Final Single Point Energy | -2050.70942836 | |
| CPCM Dielectric | -0.03052557 | Eh |
| Nuclear Repulsion | 2672.42367892 | Eh |
| Dispersion correction | -0.022580478 | Eh |
Report data
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