GENERAL INFO
| Title: | Permethrin_trans_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411062 |
| 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 | 1.719970 |
| Cl2 | C13 | 1.720387 |
| O3 | C12 | 1.332743 |
| O3 | C14 | 1.429300 |
| O4 | C12 | 1.207623 |
| O5 | C21 | 1.367733 |
| O5 | C18 | 1.367059 |
| C6 | C7 | 1.489081 |
| C6 | C10 | 1.508000 |
| C6 | C8 | 1.522296 |
| C6 | C9 | 1.509444 |
| C7 | H27 | 1.087296 |
| C7 | C11 | 1.479228 |
| C7 | C8 | 1.512684 |
| C8 | H28 | 1.084232 |
| C8 | C12 | 1.475112 |
| C9 | H29 | 1.091257 |
| C9 | H31 | 1.091469 |
| C9 | H30 | 1.089949 |
| C10 | H34 | 1.091666 |
| C10 | H32 | 1.091670 |
| C10 | H33 | 1.087210 |
| C11 | C13 | 1.325250 |
| C11 | H35 | 1.084206 |
| C14 | H36 | 1.089855 |
| C14 | H37 | 1.091524 |
| C14 | C15 | 1.502394 |
| C15 | C17 | 1.389510 |
| C15 | C16 | 1.390967 |
| C16 | H38 | 1.083820 |
| C16 | C18 | 1.387993 |
| C17 | C19 | 1.387408 |
| C17 | H39 | 1.083005 |
| C18 | C20 | 1.388538 |
| C19 | H40 | 1.082365 |
| C19 | C20 | 1.385943 |
| C20 | H41 | 1.082798 |
| C21 | C23 | 1.388094 |
| C21 | C22 | 1.390354 |
| C22 | H42 | 1.083066 |
| C22 | C24 | 1.387273 |
| C23 | C25 | 1.387566 |
| C23 | H43 | 1.083034 |
| C24 | H44 | 1.082728 |
| C24 | C26 | 1.388615 |
| C25 | H45 | 1.082494 |
| C25 | C26 | 1.388071 |
| C26 | H46 | 1.082040 |
Solvation input
| CPCM Dielectric | -0.02558331Eh |
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 | -1958.44725633 | Eh |
| Nuclear Repulsion | 2560.09180927 | Eh |
| Electronic Energy | -4518.53906560 | Eh |
| One Electron Energy | -7773.92545273 | Eh |
| Two Electron Energy | 3255.38638713 | Eh |
| Potential Energy | -3911.02760421 | Eh |
| Kinetic Energy | 1952.58034788 | Eh |
| Virial Ratio | 2.00300470 | |
| Dispersion correction | -0.025132872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.32328 | 12.14238 | 0.81910 |
| y | 21.98187 | -21.35229 | 0.62957 |
| z | 24.89713 | -24.45144 | 0.44568 |
| μ [Debye] | 2.85985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44725633 | Eh |
| Final Single Point Energy | -1958.4723892 | |
| CPCM Dielectric | -0.02558331 | Eh |
| Nuclear Repulsion | 2560.09180927 | Eh |
| Dispersion correction | -0.025132872 | Eh |
Report data
This HTML file
