GENERAL INFO
| Title: | Cypermethrin_zeta_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421095 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720080 |
| Cl2 | C14 | 1.722617 |
| O3 | C13 | 1.340966 |
| O3 | C15 | 1.418217 |
| O4 | C13 | 1.203582 |
| O5 | C23 | 1.375732 |
| O5 | C20 | 1.358782 |
| N6 | C17 | 1.148426 |
| C7 | C8 | 1.503926 |
| C7 | C11 | 1.508826 |
| C7 | C9 | 1.516203 |
| C7 | C10 | 1.508217 |
| C8 | H29 | 1.083662 |
| C8 | C12 | 1.470376 |
| C8 | C9 | 1.512464 |
| C9 | C13 | 1.475513 |
| C9 | H30 | 1.084804 |
| C10 | H32 | 1.088061 |
| C10 | H33 | 1.091802 |
| C10 | H31 | 1.091423 |
| C11 | H35 | 1.091600 |
| C11 | H36 | 1.091454 |
| C11 | H34 | 1.089481 |
| C12 | C14 | 1.326735 |
| C12 | H37 | 1.083782 |
| C15 | C17 | 1.464765 |
| C15 | H38 | 1.095176 |
| C15 | C16 | 1.513594 |
| C16 | C18 | 1.390566 |
| C16 | C19 | 1.384702 |
| C18 | C20 | 1.387891 |
| C18 | H39 | 1.082473 |
| C19 | H40 | 1.082648 |
| C19 | C21 | 1.389566 |
| C20 | C22 | 1.392783 |
| C21 | H41 | 1.082061 |
| C21 | C22 | 1.382769 |
| C22 | H42 | 1.082851 |
| C23 | C24 | 1.385731 |
| C23 | C25 | 1.386866 |
| C24 | C26 | 1.388455 |
| C24 | H43 | 1.082967 |
| C25 | C27 | 1.387577 |
| C25 | H44 | 1.083231 |
| C26 | C28 | 1.388080 |
| C26 | H45 | 1.082232 |
| C27 | C28 | 1.388969 |
| C27 | H46 | 1.082356 |
| C28 | H47 | 1.081837 |
Solvation input
| CPCM Dielectric | -0.03184976Eh |
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 | -2050.68420831 | Eh |
| Nuclear Repulsion | 2929.33056979 | Eh |
| Electronic Energy | -4980.01477810 | Eh |
| One Electron Energy | -8633.95531469 | Eh |
| Two Electron Energy | 3653.94053659 | Eh |
| Potential Energy | -4095.16083008 | Eh |
| Kinetic Energy | 2044.47662177 | Eh |
| Virial Ratio | 2.00303627 | |
| Dispersion correction | -0.028853864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.24137 | -14.73407 | -0.49270 |
| y | 9.58104 | -8.69073 | 0.89032 |
| z | 7.85333 | -6.60523 | 1.24809 |
| μ [Debye] | 4.09312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68420831 | Eh |
| Final Single Point Energy | -2050.71306218 | |
| CPCM Dielectric | -0.03184976 | Eh |
| Nuclear Repulsion | 2929.33056979 | Eh |
| Dispersion correction | -0.028853864 | Eh |
Report data
This HTML file
