GENERAL INFO
| Title: | Cypermethrin_zeta_CONF180_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421089 |
| 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 | 1.719628 |
| Cl2 | C14 | 1.719678 |
| O3 | C13 | 1.344205 |
| O3 | C15 | 1.427019 |
| O4 | C13 | 1.204769 |
| O5 | C23 | 1.369286 |
| O5 | C20 | 1.363219 |
| N6 | C17 | 1.148030 |
| C7 | C9 | 1.524531 |
| C7 | C11 | 1.508940 |
| C7 | C8 | 1.488209 |
| C7 | C10 | 1.508567 |
| C8 | C9 | 1.513854 |
| C8 | H29 | 1.087554 |
| C8 | C12 | 1.479589 |
| C9 | H30 | 1.084084 |
| C9 | C13 | 1.470427 |
| C10 | H33 | 1.086990 |
| C10 | H32 | 1.091489 |
| C10 | H31 | 1.091824 |
| C11 | H35 | 1.091363 |
| C11 | H36 | 1.090549 |
| C11 | H34 | 1.091827 |
| C12 | C14 | 1.325280 |
| C12 | H37 | 1.084228 |
| C15 | H38 | 1.093877 |
| C15 | C17 | 1.463504 |
| C15 | C16 | 1.508366 |
| C16 | C19 | 1.390742 |
| C16 | C18 | 1.388092 |
| C18 | H39 | 1.082890 |
| C18 | C20 | 1.388876 |
| C19 | H40 | 1.083233 |
| C19 | C21 | 1.385504 |
| C20 | C22 | 1.387528 |
| C21 | H41 | 1.082123 |
| C21 | C22 | 1.386699 |
| C22 | H42 | 1.082626 |
| C23 | C24 | 1.387851 |
| C23 | C25 | 1.390482 |
| C24 | H43 | 1.083282 |
| C24 | C26 | 1.387444 |
| C25 | H44 | 1.083012 |
| C25 | C27 | 1.387556 |
| C26 | H45 | 1.082549 |
| C26 | C28 | 1.388302 |
| C27 | H46 | 1.082862 |
| C27 | C28 | 1.388571 |
| C28 | H47 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.02950997Eh |
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 | -2050.68378525 | Eh |
| Nuclear Repulsion | 2808.44476623 | Eh |
| Electronic Energy | -4859.12855147 | Eh |
| One Electron Energy | -8392.30244452 | Eh |
| Two Electron Energy | 3533.17389305 | Eh |
| Potential Energy | -4095.16039218 | Eh |
| Kinetic Energy | 2044.47660693 | Eh |
| Virial Ratio | 2.00303607 | |
| Dispersion correction | -0.026288082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.01493 | 7.86576 | -2.14918 |
| y | -36.29749 | 35.00791 | -1.28958 |
| z | -7.08869 | 6.03338 | -1.05531 |
| μ [Debye] | 6.91241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68378525 | Eh |
| Final Single Point Energy | -2050.71007333 | |
| CPCM Dielectric | -0.02950997 | Eh |
| Nuclear Repulsion | 2808.44476623 | Eh |
| Dispersion correction | -0.026288082 | Eh |
Report data
This HTML file
