GENERAL INFO
| Title: | Cypermethrin_zeta_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458200 |
| 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 | 1.721271 |
| Cl2 | C14 | 1.723378 |
| O3 | C15 | 1.420529 |
| O3 | C13 | 1.344484 |
| O4 | C13 | 1.202839 |
| O5 | C20 | 1.362041 |
| O5 | C23 | 1.368749 |
| N6 | C17 | 1.148272 |
| C7 | C8 | 1.502544 |
| C7 | C9 | 1.517698 |
| C7 | C10 | 1.508629 |
| C7 | C11 | 1.509207 |
| C8 | C12 | 1.467899 |
| C8 | H29 | 1.084144 |
| C8 | C9 | 1.513593 |
| C9 | H30 | 1.084475 |
| C9 | C13 | 1.472538 |
| C10 | H32 | 1.091916 |
| C10 | H31 | 1.087854 |
| C10 | H33 | 1.091311 |
| C11 | H36 | 1.091329 |
| C11 | H34 | 1.089053 |
| C11 | H35 | 1.091682 |
| C12 | C14 | 1.326721 |
| C12 | H37 | 1.083550 |
| C15 | H38 | 1.095110 |
| C15 | C17 | 1.464671 |
| C15 | C16 | 1.512611 |
| C16 | C18 | 1.388876 |
| C16 | C19 | 1.386605 |
| C18 | H39 | 1.083715 |
| C18 | C20 | 1.386596 |
| C19 | H40 | 1.082552 |
| C19 | C21 | 1.388094 |
| C20 | C22 | 1.390995 |
| C21 | C22 | 1.385444 |
| C21 | H41 | 1.081892 |
| C22 | H42 | 1.082514 |
| C23 | C25 | 1.389513 |
| C23 | C24 | 1.387573 |
| C24 | H43 | 1.082949 |
| C24 | C26 | 1.387391 |
| C25 | C27 | 1.387511 |
| C25 | H44 | 1.083010 |
| C26 | C28 | 1.387901 |
| C26 | H45 | 1.082464 |
| C27 | C28 | 1.388658 |
| C27 | H46 | 1.082378 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03160014Eh |
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 | -2050.68668213 | Eh |
| Nuclear Repulsion | 2691.36108671 | Eh |
| Electronic Energy | -4742.04776884 | Eh |
| One Electron Energy | -8158.07819623 | Eh |
| Two Electron Energy | 3416.03042739 | Eh |
| Potential Energy | -4095.15787847 | Eh |
| Kinetic Energy | 2044.47119633 | Eh |
| Virial Ratio | 2.00304014 | |
| Dispersion correction | -0.023768203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.27286 | 0.45813 | -0.81473 |
| y | -42.81729 | 41.58023 | -1.23706 |
| z | 7.89084 | -6.77661 | 1.11422 |
| μ [Debye] | 4.71130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68668213 | Eh |
| Final Single Point Energy | -2050.71045034 | |
| CPCM Dielectric | -0.03160014 | Eh |
| Nuclear Repulsion | 2691.36108671 | Eh |
| Dispersion correction | -0.023768203 | Eh |
Report data
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