GENERAL INFO
| Title: | Cypermethrin_beta_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421980 |
| 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 | 1.720004 |
| Cl2 | C14 | 1.719317 |
| O3 | C15 | 1.422002 |
| O3 | C13 | 1.345487 |
| O4 | C13 | 1.204331 |
| O5 | C20 | 1.362818 |
| O5 | C23 | 1.369747 |
| N6 | C17 | 1.148354 |
| C7 | C9 | 1.521542 |
| C7 | C10 | 1.508504 |
| C7 | C11 | 1.509298 |
| C7 | C8 | 1.486856 |
| C8 | C9 | 1.517961 |
| C8 | H29 | 1.087194 |
| C8 | C12 | 1.478073 |
| C9 | C13 | 1.469198 |
| C9 | H30 | 1.083858 |
| C10 | H31 | 1.092140 |
| C10 | H33 | 1.091438 |
| C10 | H32 | 1.088213 |
| C11 | H34 | 1.091957 |
| C11 | H36 | 1.090684 |
| C11 | H35 | 1.091134 |
| C12 | H37 | 1.083986 |
| C12 | C14 | 1.325787 |
| C15 | C17 | 1.465629 |
| C15 | H38 | 1.095413 |
| C15 | C16 | 1.511678 |
| C16 | C19 | 1.390333 |
| C16 | C18 | 1.386244 |
| C18 | H39 | 1.083308 |
| C18 | C20 | 1.390332 |
| C19 | H40 | 1.082726 |
| C19 | C21 | 1.385503 |
| C20 | C22 | 1.387273 |
| C21 | H41 | 1.081810 |
| C21 | C22 | 1.386796 |
| C22 | H42 | 1.082635 |
| C23 | C25 | 1.389634 |
| C23 | C24 | 1.386874 |
| C24 | H43 | 1.082636 |
| C24 | C26 | 1.387628 |
| C25 | C27 | 1.387089 |
| C25 | H44 | 1.082994 |
| C26 | C28 | 1.387573 |
| C26 | H45 | 1.082244 |
| C27 | H46 | 1.082355 |
| C27 | C28 | 1.388662 |
| C28 | H47 | 1.081945 |
Solvation input
| CPCM Dielectric | -0.03029399Eh |
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 | -2050.68421451 | Eh |
| Nuclear Repulsion | 2797.88073616 | Eh |
| Electronic Energy | -4848.56495067 | Eh |
| One Electron Energy | -8371.67316266 | Eh |
| Two Electron Energy | 3523.10821199 | Eh |
| Potential Energy | -4095.16697529 | Eh |
| Kinetic Energy | 2044.48276078 | Eh |
| Virial Ratio | 2.00303326 | |
| Dispersion correction | -0.025519644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.78125 | -4.15658 | -1.37533 |
| y | -0.51234 | -0.26032 | -0.77267 |
| z | 27.34706 | -26.76047 | 0.58659 |
| μ [Debye] | 4.27795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68421451 | Eh |
| Final Single Point Energy | -2050.70973416 | |
| CPCM Dielectric | -0.03029399 | Eh |
| Nuclear Repulsion | 2797.88073616 | Eh |
| Dispersion correction | -0.025519644 | Eh |
Report data
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