GENERAL INFO
| Title: | Cypermethrin_theta_CONF361_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457747 |
| 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 | 1.719377 |
| Cl2 | C14 | 1.720400 |
| O3 | C13 | 1.344753 |
| O3 | C15 | 1.418052 |
| O4 | C13 | 1.204703 |
| O5 | C23 | 1.370715 |
| O5 | C20 | 1.361582 |
| N6 | C17 | 1.148709 |
| C7 | C9 | 1.524110 |
| C7 | C11 | 1.509323 |
| C7 | C8 | 1.488152 |
| C7 | C10 | 1.507772 |
| C8 | C9 | 1.513432 |
| C8 | C12 | 1.479663 |
| C8 | H29 | 1.087456 |
| C9 | H30 | 1.084008 |
| C9 | C13 | 1.470337 |
| C10 | H32 | 1.091560 |
| C10 | H31 | 1.091604 |
| C10 | H33 | 1.087820 |
| C11 | H34 | 1.090692 |
| C11 | H35 | 1.091830 |
| C11 | H36 | 1.091184 |
| C12 | H37 | 1.084168 |
| C12 | C14 | 1.325342 |
| C15 | H38 | 1.094388 |
| C15 | C17 | 1.469628 |
| C15 | C16 | 1.508067 |
| C16 | C19 | 1.387058 |
| C16 | C18 | 1.389327 |
| C18 | C20 | 1.386629 |
| C18 | H39 | 1.083728 |
| C19 | H40 | 1.082472 |
| C19 | C21 | 1.387735 |
| C20 | C22 | 1.391746 |
| C21 | H41 | 1.081933 |
| C21 | C22 | 1.384981 |
| C22 | H42 | 1.082292 |
| C23 | C25 | 1.386588 |
| C23 | C24 | 1.389357 |
| C24 | C26 | 1.386921 |
| C24 | H43 | 1.083104 |
| C25 | C27 | 1.388064 |
| C25 | H44 | 1.082840 |
| C26 | C28 | 1.388970 |
| C26 | H45 | 1.082393 |
| C27 | C28 | 1.387585 |
| C27 | H46 | 1.082385 |
| C28 | H47 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03205165Eh |
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 | -2050.68524758 | Eh |
| Nuclear Repulsion | 2699.99587147 | Eh |
| Electronic Energy | -4750.68111904 | Eh |
| One Electron Energy | -8176.10392351 | Eh |
| Two Electron Energy | 3425.42280447 | Eh |
| Potential Energy | -4095.16388288 | Eh |
| Kinetic Energy | 2044.47863530 | Eh |
| Virial Ratio | 2.00303579 | |
| Dispersion correction | -0.023365911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.56523 | 16.33080 | -0.23444 |
| y | 9.51809 | -9.35162 | 0.16647 |
| z | 27.32486 | -24.13765 | 3.18721 |
| μ [Debye] | 8.13413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68524758 | Eh |
| Final Single Point Energy | -2050.70861349 | |
| CPCM Dielectric | -0.03205165 | Eh |
| Nuclear Repulsion | 2699.99587147 | Eh |
| Dispersion correction | -0.023365911 | Eh |
Report data
This HTML file
