GENERAL INFO
| Title: | Cypermethrin_zeta_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458043 |
| 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 | 1.721153 |
| Cl2 | C14 | 1.723091 |
| O3 | C15 | 1.419341 |
| O3 | C13 | 1.344356 |
| O4 | C13 | 1.203280 |
| O5 | C23 | 1.369261 |
| O5 | C20 | 1.361951 |
| N6 | C17 | 1.148391 |
| C7 | C11 | 1.509297 |
| C7 | C8 | 1.501555 |
| C7 | C9 | 1.517569 |
| C7 | C10 | 1.508852 |
| C8 | H29 | 1.084191 |
| C8 | C12 | 1.467822 |
| C8 | C9 | 1.515333 |
| C9 | C13 | 1.472135 |
| C9 | H30 | 1.084193 |
| C10 | H32 | 1.091880 |
| C10 | H33 | 1.091516 |
| C10 | H31 | 1.087660 |
| C11 | H36 | 1.091615 |
| C11 | H35 | 1.089082 |
| C11 | H34 | 1.091312 |
| C12 | H37 | 1.083521 |
| C12 | C14 | 1.326912 |
| C15 | C16 | 1.512155 |
| C15 | C17 | 1.465271 |
| C15 | H38 | 1.095357 |
| C16 | C19 | 1.389635 |
| C16 | C18 | 1.386394 |
| C18 | C20 | 1.390044 |
| C18 | H39 | 1.083367 |
| C19 | C21 | 1.385909 |
| C19 | H40 | 1.082565 |
| C20 | C22 | 1.387802 |
| C21 | H41 | 1.081951 |
| C21 | C22 | 1.386274 |
| C22 | H42 | 1.082748 |
| C23 | C24 | 1.389818 |
| C23 | C25 | 1.387766 |
| C24 | H43 | 1.082868 |
| C24 | C26 | 1.387641 |
| C25 | C27 | 1.387576 |
| C25 | H44 | 1.082908 |
| C26 | H45 | 1.082410 |
| C26 | C28 | 1.388379 |
| C27 | H46 | 1.082429 |
| C27 | C28 | 1.387843 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03176852Eh |
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 | -2050.68676967 | Eh |
| Nuclear Repulsion | 2677.53363168 | Eh |
| Electronic Energy | -4728.22040136 | Eh |
| One Electron Energy | -8130.36964358 | Eh |
| Two Electron Energy | 3402.14924223 | Eh |
| Potential Energy | -4095.15600545 | Eh |
| Kinetic Energy | 2044.46923578 | Eh |
| Virial Ratio | 2.00304115 | |
| Dispersion correction | -0.023382737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61641 | -22.21793 | 0.39848 |
| y | -26.26006 | 26.21582 | -0.04424 |
| z | -9.09049 | 7.80428 | -1.28621 |
| μ [Debye] | 3.42444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68676967 | Eh |
| Final Single Point Energy | -2050.71015241 | |
| CPCM Dielectric | -0.03176852 | Eh |
| Nuclear Repulsion | 2677.53363168 | Eh |
| Dispersion correction | -0.023382737 | Eh |
Report data
This HTML file
