GENERAL INFO
| Title: | Cypermethrin_beta_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457267 |
| 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 | 1.720946 |
| Cl2 | C14 | 1.722213 |
| O3 | C15 | 1.417660 |
| O3 | C13 | 1.346353 |
| O4 | C13 | 1.203270 |
| O5 | C20 | 1.360973 |
| O5 | C23 | 1.371846 |
| N6 | C17 | 1.148409 |
| C7 | C10 | 1.508826 |
| C7 | C8 | 1.495378 |
| C7 | C9 | 1.511761 |
| C7 | C11 | 1.510563 |
| C8 | H29 | 1.084151 |
| C8 | C9 | 1.529807 |
| C8 | C12 | 1.467397 |
| C9 | H30 | 1.083582 |
| C9 | C13 | 1.470272 |
| C10 | H33 | 1.091331 |
| C10 | H31 | 1.091473 |
| C10 | H32 | 1.087087 |
| C11 | H34 | 1.091513 |
| C11 | H35 | 1.091133 |
| C11 | H36 | 1.089574 |
| C12 | H37 | 1.083202 |
| C12 | C14 | 1.327333 |
| C15 | C16 | 1.514765 |
| C15 | C17 | 1.465025 |
| C15 | H38 | 1.095210 |
| C16 | C19 | 1.386079 |
| C16 | C18 | 1.389751 |
| C18 | H39 | 1.082863 |
| C18 | C20 | 1.388354 |
| C19 | H40 | 1.082788 |
| C19 | C21 | 1.387969 |
| C20 | C22 | 1.390374 |
| C21 | H41 | 1.081948 |
| C21 | C22 | 1.384214 |
| C22 | H42 | 1.082730 |
| C23 | C25 | 1.389073 |
| C23 | C24 | 1.385647 |
| C24 | C26 | 1.388443 |
| C24 | H43 | 1.082283 |
| C25 | C27 | 1.386523 |
| C25 | H44 | 1.082870 |
| C26 | C28 | 1.387183 |
| C26 | H45 | 1.081832 |
| C27 | H46 | 1.082170 |
| C27 | C28 | 1.388817 |
| C28 | H47 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03082049Eh |
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 | -2050.68476799 | Eh |
| Nuclear Repulsion | 2919.58946019 | Eh |
| Electronic Energy | -4970.27422818 | Eh |
| One Electron Energy | -8614.92544872 | Eh |
| Two Electron Energy | 3644.65122054 | Eh |
| Potential Energy | -4095.16327855 | Eh |
| Kinetic Energy | 2044.47851056 | Eh |
| Virial Ratio | 2.00303562 | |
| Dispersion correction | -0.027233345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.45368 | -5.53610 | -1.08241 |
| y | -16.14037 | 15.08938 | -1.05099 |
| z | -8.87283 | 9.12833 | 0.25551 |
| μ [Debye] | 3.88944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68476799 | Eh |
| Final Single Point Energy | -2050.71200134 | |
| CPCM Dielectric | -0.03082049 | Eh |
| Nuclear Repulsion | 2919.58946019 | Eh |
| Dispersion correction | -0.027233345 | Eh |
Report data
This HTML file
