GENERAL INFO
| Title: | Cypermethrin_beta_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457201 |
| 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 | 1.721168 |
| Cl2 | C14 | 1.723510 |
| O3 | C13 | 1.344107 |
| O3 | C15 | 1.423388 |
| O4 | C13 | 1.203694 |
| O5 | C20 | 1.360711 |
| O5 | C23 | 1.371423 |
| N6 | C17 | 1.148322 |
| C7 | C10 | 1.508799 |
| C7 | C8 | 1.497718 |
| C7 | C9 | 1.515378 |
| C7 | C11 | 1.509749 |
| C8 | H29 | 1.083885 |
| C8 | C9 | 1.524229 |
| C8 | C12 | 1.466818 |
| C9 | H30 | 1.083901 |
| C9 | C13 | 1.472116 |
| C10 | H32 | 1.091503 |
| C10 | H33 | 1.087405 |
| C10 | H31 | 1.091612 |
| C11 | H34 | 1.091596 |
| C11 | H35 | 1.091266 |
| C11 | H36 | 1.089494 |
| C12 | H37 | 1.083351 |
| C12 | C14 | 1.327442 |
| C15 | H38 | 1.094757 |
| C15 | C17 | 1.463990 |
| C15 | C16 | 1.511469 |
| C16 | C19 | 1.385355 |
| C16 | C18 | 1.390529 |
| C18 | H39 | 1.083496 |
| C18 | C20 | 1.387076 |
| C19 | C21 | 1.388481 |
| C19 | H40 | 1.082411 |
| C20 | C22 | 1.391253 |
| C21 | H41 | 1.081955 |
| C21 | C22 | 1.383842 |
| C22 | H42 | 1.082799 |
| C23 | C25 | 1.386383 |
| C23 | C24 | 1.389806 |
| C24 | H43 | 1.083462 |
| C24 | C26 | 1.387128 |
| C25 | H44 | 1.082837 |
| C25 | C27 | 1.388273 |
| C26 | H45 | 1.081824 |
| C26 | C28 | 1.388826 |
| C27 | H46 | 1.082314 |
| C27 | C28 | 1.387178 |
| C28 | H47 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.03100203Eh |
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 | -2050.68598029 | Eh |
| Nuclear Repulsion | 2890.50314959 | Eh |
| Electronic Energy | -4941.18912988 | Eh |
| One Electron Energy | -8556.22547783 | Eh |
| Two Electron Energy | 3615.03634796 | Eh |
| Potential Energy | -4095.15825778 | Eh |
| Kinetic Energy | 2044.47227750 | Eh |
| Virial Ratio | 2.00303927 | |
| Dispersion correction | -0.026982736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.88416 | -7.10553 | -1.22137 |
| y | -13.97849 | 12.93172 | -1.04677 |
| z | -11.43115 | 11.70762 | 0.27647 |
| μ [Debye] | 4.14860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68598029 | Eh |
| Final Single Point Energy | -2050.71296302 | |
| CPCM Dielectric | -0.03100203 | Eh |
| Nuclear Repulsion | 2890.50314959 | Eh |
| Dispersion correction | -0.026982736 | Eh |
Report data
This HTML file
