GENERAL INFO
| Title: | Permethrin_trans_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417845 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.720339 |
| Cl2 | C13 | 1.722863 |
| O3 | C14 | 1.424264 |
| O3 | C12 | 1.334998 |
| O4 | C12 | 1.206702 |
| O5 | C21 | 1.364119 |
| O5 | C18 | 1.370560 |
| C6 | C7 | 1.493453 |
| C6 | C10 | 1.509723 |
| C6 | C9 | 1.510618 |
| C6 | C8 | 1.514064 |
| C7 | C11 | 1.470959 |
| C7 | H27 | 1.085196 |
| C7 | C8 | 1.527061 |
| C8 | C12 | 1.475219 |
| C8 | H28 | 1.083804 |
| C9 | H31 | 1.090084 |
| C9 | H29 | 1.091353 |
| C9 | H30 | 1.091738 |
| C10 | H32 | 1.091529 |
| C10 | H33 | 1.086801 |
| C10 | H34 | 1.091879 |
| C11 | C13 | 1.327528 |
| C11 | H35 | 1.083915 |
| C14 | C15 | 1.504530 |
| C14 | H37 | 1.090882 |
| C14 | H36 | 1.092353 |
| C15 | C16 | 1.391016 |
| C15 | C17 | 1.389969 |
| C16 | C18 | 1.385033 |
| C16 | H38 | 1.083517 |
| C17 | H39 | 1.083376 |
| C17 | C19 | 1.387692 |
| C18 | C20 | 1.387914 |
| C19 | C20 | 1.385811 |
| C19 | H40 | 1.082336 |
| C20 | H41 | 1.082986 |
| C21 | C23 | 1.390262 |
| C21 | C22 | 1.390320 |
| C22 | H42 | 1.082442 |
| C22 | C24 | 1.389052 |
| C23 | H43 | 1.083040 |
| C23 | C25 | 1.385768 |
| C24 | C26 | 1.387083 |
| C24 | H44 | 1.082540 |
| C25 | H45 | 1.082491 |
| C25 | C26 | 1.389129 |
| C26 | H46 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.02635810Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44869319 | Eh |
| Nuclear Repulsion | 2631.76945269 | Eh |
| Electronic Energy | -4590.21814587 | Eh |
| One Electron Energy | -7918.19413892 | Eh |
| Two Electron Energy | 3327.97599305 | Eh |
| Potential Energy | -3911.01308206 | Eh |
| Kinetic Energy | 1952.56438887 | Eh |
| Virial Ratio | 2.00301363 | |
| Dispersion correction | -0.025114891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91972 | 12.62672 | -0.29301 |
| y | -15.52212 | 14.16613 | -1.35599 |
| z | -12.07892 | 12.12685 | 0.04793 |
| μ [Debye] | 3.52830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44869319 | Eh |
| Final Single Point Energy | -1958.47380808 | |
| CPCM Dielectric | -0.0263581 | Eh |
| Nuclear Repulsion | 2631.76945269 | Eh |
| Dispersion correction | -0.025114891 | Eh |
Report data
This HTML file
