GENERAL INFO
| Title: | Cypermethrin_theta_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457650 |
| 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 | 1.721357 |
| Cl2 | C14 | 1.722865 |
| O3 | C15 | 1.420559 |
| O3 | C13 | 1.343879 |
| O4 | C13 | 1.203203 |
| O5 | C23 | 1.369004 |
| O5 | C20 | 1.361318 |
| N6 | C17 | 1.148377 |
| C7 | C8 | 1.501542 |
| C7 | C11 | 1.509302 |
| C7 | C9 | 1.518077 |
| C7 | C10 | 1.508589 |
| C8 | C12 | 1.468009 |
| C8 | H29 | 1.084240 |
| C8 | C9 | 1.515110 |
| C9 | H30 | 1.084218 |
| C9 | C13 | 1.471709 |
| C10 | H32 | 1.091399 |
| C10 | H31 | 1.091846 |
| C10 | H33 | 1.087655 |
| C11 | H35 | 1.091563 |
| C11 | H36 | 1.091361 |
| C11 | H34 | 1.089281 |
| C12 | C14 | 1.327071 |
| C12 | H37 | 1.083606 |
| C15 | C16 | 1.511880 |
| C15 | H38 | 1.095115 |
| C15 | C17 | 1.464917 |
| C16 | C19 | 1.389938 |
| C16 | C18 | 1.386973 |
| C18 | C20 | 1.390339 |
| C18 | H39 | 1.083233 |
| C19 | C21 | 1.385583 |
| C19 | H40 | 1.082831 |
| C20 | C22 | 1.388331 |
| C21 | C22 | 1.386039 |
| C21 | H41 | 1.081958 |
| C22 | H42 | 1.082767 |
| C23 | C25 | 1.389693 |
| C23 | C24 | 1.387824 |
| C24 | C26 | 1.387387 |
| C24 | H43 | 1.082920 |
| C25 | C27 | 1.387953 |
| C25 | H44 | 1.082922 |
| C26 | H45 | 1.082429 |
| C26 | C28 | 1.387978 |
| C27 | H46 | 1.082432 |
| C27 | C28 | 1.388520 |
| C28 | H47 | 1.082083 |
Solvation input
| CPCM Dielectric | -0.03161322Eh |
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 | -2050.68667333 | Eh |
| Nuclear Repulsion | 2680.31399924 | Eh |
| Electronic Energy | -4731.00067257 | Eh |
| One Electron Energy | -8135.95739363 | Eh |
| Two Electron Energy | 3404.95672106 | Eh |
| Potential Energy | -4095.15270518 | Eh |
| Kinetic Energy | 2044.46603185 | Eh |
| Virial Ratio | 2.00304267 | |
| Dispersion correction | -0.023322182 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.38790 | 21.12498 | -0.26293 |
| y | 26.62484 | -26.44184 | 0.18300 |
| z | -10.15166 | 8.84049 | -1.31117 |
| μ [Debye] | 3.43075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68667333 | Eh |
| Final Single Point Energy | -2050.70999551 | |
| CPCM Dielectric | -0.03161322 | Eh |
| Nuclear Repulsion | 2680.31399924 | Eh |
| Dispersion correction | -0.023322182 | Eh |
Report data
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