GENERAL INFO
| Title: | Permethrin_trans_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417793 |
| 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 | 1.721435 |
| Cl2 | C13 | 1.722600 |
| O3 | C12 | 1.330912 |
| O3 | C14 | 1.421169 |
| O4 | C12 | 1.206982 |
| O5 | C21 | 1.369974 |
| O5 | C18 | 1.363513 |
| C6 | C7 | 1.505261 |
| C6 | C10 | 1.509665 |
| C6 | C8 | 1.515094 |
| C6 | C9 | 1.509866 |
| C7 | H27 | 1.083637 |
| C7 | C8 | 1.513300 |
| C7 | C11 | 1.470326 |
| C8 | H28 | 1.084791 |
| C8 | C12 | 1.478796 |
| C9 | H29 | 1.091693 |
| C9 | H31 | 1.091467 |
| C9 | H30 | 1.089559 |
| C10 | H33 | 1.091949 |
| C10 | H32 | 1.091614 |
| C10 | H34 | 1.087692 |
| C11 | H35 | 1.083725 |
| C11 | C13 | 1.326520 |
| C14 | H36 | 1.090489 |
| C14 | C15 | 1.506537 |
| C14 | H37 | 1.092107 |
| C15 | C16 | 1.388399 |
| C15 | C17 | 1.392362 |
| C16 | C18 | 1.391232 |
| C16 | H38 | 1.081590 |
| C17 | H39 | 1.083509 |
| C17 | C19 | 1.385407 |
| C18 | C20 | 1.387247 |
| C19 | C20 | 1.386737 |
| C19 | H40 | 1.082380 |
| C20 | H41 | 1.082697 |
| C21 | C23 | 1.386954 |
| C21 | C22 | 1.389850 |
| C22 | H42 | 1.083062 |
| C22 | C24 | 1.387004 |
| C23 | H43 | 1.082946 |
| C23 | C25 | 1.388082 |
| C24 | H44 | 1.081990 |
| C24 | C26 | 1.389135 |
| C25 | C26 | 1.387286 |
| C25 | H45 | 1.082450 |
| C26 | H46 | 1.081500 |
Solvation input
| CPCM Dielectric | -0.02676855Eh |
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 | -1958.44775984 | Eh |
| Nuclear Repulsion | 2637.89299286 | Eh |
| Electronic Energy | -4596.34075270 | Eh |
| One Electron Energy | -7929.27096661 | Eh |
| Two Electron Energy | 3332.93021391 | Eh |
| Potential Energy | -3911.00247528 | Eh |
| Kinetic Energy | 1952.55471544 | Eh |
| Virial Ratio | 2.00301812 | |
| Dispersion correction | -0.026311874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.57980 | 16.90327 | 0.32347 |
| y | -16.15726 | 15.04700 | -1.11026 |
| z | 4.30861 | -5.14851 | -0.83990 |
| μ [Debye] | 3.63285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44775984 | Eh |
| Final Single Point Energy | -1958.47407172 | |
| CPCM Dielectric | -0.02676855 | Eh |
| Nuclear Repulsion | 2637.89299286 | Eh |
| Dispersion correction | -0.026311874 | Eh |
Report data
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