GENERAL INFO
| Title: | Cypermethrin_zeta_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420982 |
| 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 | 1.721665 |
| Cl2 | C14 | 1.722419 |
| O3 | C15 | 1.419849 |
| O3 | C13 | 1.344692 |
| O4 | C13 | 1.202802 |
| O5 | C20 | 1.362720 |
| O5 | C23 | 1.369487 |
| N6 | C17 | 1.148598 |
| C7 | C8 | 1.503322 |
| C7 | C9 | 1.518728 |
| C7 | C10 | 1.508549 |
| C7 | C11 | 1.509029 |
| C8 | C12 | 1.468410 |
| C8 | H29 | 1.084247 |
| C8 | C9 | 1.511257 |
| C9 | H30 | 1.084519 |
| C9 | C13 | 1.472660 |
| C10 | H33 | 1.092101 |
| C10 | H32 | 1.088158 |
| C10 | H31 | 1.091580 |
| C11 | H36 | 1.091742 |
| C11 | H34 | 1.091387 |
| C11 | H35 | 1.089145 |
| C12 | C14 | 1.326700 |
| C12 | H37 | 1.083592 |
| C15 | H38 | 1.095166 |
| C15 | C17 | 1.464239 |
| C15 | C16 | 1.512824 |
| C16 | C18 | 1.388912 |
| C16 | C19 | 1.386630 |
| C18 | H39 | 1.083664 |
| C18 | C20 | 1.386463 |
| C19 | H40 | 1.082550 |
| C19 | C21 | 1.388032 |
| C20 | C22 | 1.390938 |
| C21 | C22 | 1.385468 |
| C21 | H41 | 1.081957 |
| C22 | H42 | 1.082533 |
| C23 | C25 | 1.389356 |
| C23 | C24 | 1.387131 |
| C24 | H43 | 1.082886 |
| C24 | C26 | 1.387711 |
| C25 | H44 | 1.083053 |
| C25 | C27 | 1.387243 |
| C26 | C28 | 1.387765 |
| C26 | H45 | 1.082409 |
| C27 | C28 | 1.388741 |
| C27 | H46 | 1.082374 |
| C28 | H47 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03156530Eh |
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 | -2050.68652213 | Eh |
| Nuclear Repulsion | 2695.98328368 | Eh |
| Electronic Energy | -4746.66980580 | Eh |
| One Electron Energy | -8167.32082504 | Eh |
| Two Electron Energy | 3420.65101923 | Eh |
| Potential Energy | -4095.15941139 | Eh |
| Kinetic Energy | 2044.47288926 | Eh |
| Virial Ratio | 2.00303923 | |
| Dispersion correction | -0.024027532 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.02728 | -0.74387 | -0.77115 |
| y | -42.48380 | 41.26541 | -1.21839 |
| z | 6.67684 | -5.63025 | 1.04659 |
| μ [Debye] | 4.52875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68652213 | Eh |
| Final Single Point Energy | -2050.71054966 | |
| CPCM Dielectric | -0.0315653 | Eh |
| Nuclear Repulsion | 2695.98328368 | Eh |
| Dispersion correction | -0.024027532 | Eh |
Report data
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