GENERAL INFO
| Title: | Cypermethrin_beta_CONF412_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457292 |
| 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 | 1.721020 |
| Cl2 | C14 | 1.722499 |
| O3 | C13 | 1.338536 |
| O3 | C15 | 1.422171 |
| O4 | C13 | 1.204528 |
| O5 | C23 | 1.370015 |
| O5 | C20 | 1.362279 |
| N6 | C17 | 1.148335 |
| C7 | C10 | 1.509499 |
| C7 | C8 | 1.501325 |
| C7 | C11 | 1.510269 |
| C7 | C9 | 1.516008 |
| C8 | C12 | 1.467310 |
| C8 | H29 | 1.083385 |
| C8 | C9 | 1.519321 |
| C9 | H30 | 1.084203 |
| C9 | C13 | 1.473564 |
| C10 | H31 | 1.087109 |
| C10 | H32 | 1.091601 |
| C10 | H33 | 1.091626 |
| C11 | H34 | 1.091577 |
| C11 | H36 | 1.089270 |
| C11 | H35 | 1.091330 |
| C12 | C14 | 1.326951 |
| C12 | H37 | 1.083433 |
| C15 | C17 | 1.464732 |
| C15 | C16 | 1.510248 |
| C15 | H38 | 1.094766 |
| C16 | C18 | 1.386694 |
| C16 | C19 | 1.390115 |
| C18 | C20 | 1.390127 |
| C18 | H39 | 1.083272 |
| C19 | H40 | 1.083072 |
| C19 | C21 | 1.385421 |
| C20 | C22 | 1.388026 |
| C21 | H41 | 1.081906 |
| C21 | C22 | 1.386506 |
| C22 | H42 | 1.082715 |
| C23 | C24 | 1.389500 |
| C23 | C25 | 1.387171 |
| C24 | H43 | 1.083016 |
| C24 | C26 | 1.387345 |
| C25 | C27 | 1.387763 |
| C25 | H44 | 1.082886 |
| C26 | C28 | 1.388706 |
| C26 | H45 | 1.082351 |
| C27 | H46 | 1.082380 |
| C27 | C28 | 1.387745 |
| C28 | H47 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03247109Eh |
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 | -2050.68422794 | Eh |
| Nuclear Repulsion | 2706.75859749 | Eh |
| Electronic Energy | -4757.44282543 | Eh |
| One Electron Energy | -8188.76414159 | Eh |
| Two Electron Energy | 3431.32131617 | Eh |
| Potential Energy | -4095.16539473 | Eh |
| Kinetic Energy | 2044.48116680 | Eh |
| Virial Ratio | 2.00303405 | |
| Dispersion correction | -0.024375322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.61570 | -15.83236 | -0.21667 |
| y | 29.65770 | -28.93664 | 0.72106 |
| z | -15.73899 | 14.17812 | -1.56087 |
| μ [Debye] | 4.40486 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68422794 | Eh |
| Final Single Point Energy | -2050.70860326 | |
| CPCM Dielectric | -0.03247109 | Eh |
| Nuclear Repulsion | 2706.75859749 | Eh |
| Dispersion correction | -0.024375322 | Eh |
Report data
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