GENERAL INFO
| Title: | Permethrin_trans_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411049 |
| 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 | 1.721579 |
| Cl2 | C13 | 1.722905 |
| O3 | C14 | 1.430118 |
| O3 | C12 | 1.332427 |
| O4 | C12 | 1.206793 |
| O5 | C21 | 1.368272 |
| O5 | C18 | 1.364899 |
| C6 | C7 | 1.500958 |
| C6 | C10 | 1.508652 |
| C6 | C8 | 1.513236 |
| C6 | C9 | 1.509867 |
| C7 | C11 | 1.466841 |
| C7 | H27 | 1.083939 |
| C7 | C8 | 1.520237 |
| C8 | H28 | 1.084259 |
| C8 | C12 | 1.477313 |
| C9 | H29 | 1.091688 |
| C9 | H31 | 1.091477 |
| C9 | H30 | 1.089446 |
| C10 | H34 | 1.091596 |
| C10 | H33 | 1.086978 |
| C10 | H32 | 1.091830 |
| C11 | C13 | 1.327206 |
| C11 | H35 | 1.083573 |
| C14 | C15 | 1.503043 |
| C14 | H37 | 1.090078 |
| C14 | H36 | 1.091784 |
| C15 | C16 | 1.390370 |
| C15 | C17 | 1.389069 |
| C16 | H38 | 1.084023 |
| C16 | C18 | 1.386894 |
| C17 | C19 | 1.387472 |
| C17 | H39 | 1.082905 |
| C18 | C20 | 1.390605 |
| C19 | C20 | 1.386227 |
| C19 | H40 | 1.082325 |
| C20 | H41 | 1.082456 |
| C21 | C22 | 1.389678 |
| C21 | C23 | 1.387373 |
| C22 | C24 | 1.387151 |
| C22 | H42 | 1.083220 |
| C23 | H43 | 1.082963 |
| C23 | C25 | 1.387853 |
| C24 | C26 | 1.389095 |
| C24 | H44 | 1.082425 |
| C25 | H45 | 1.082523 |
| C25 | C26 | 1.387675 |
| C26 | H46 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.02645496Eh |
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 | -1958.45002166 | Eh |
| Nuclear Repulsion | 2467.36017399 | Eh |
| Electronic Energy | -4425.81019566 | Eh |
| One Electron Energy | -7589.06685304 | Eh |
| Two Electron Energy | 3163.25665739 | Eh |
| Potential Energy | -3911.02425719 | Eh |
| Kinetic Energy | 1952.57423553 | Eh |
| Virial Ratio | 2.00300925 | |
| Dispersion correction | -0.021518180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.97142 | 24.18821 | -0.78322 |
| y | -7.54495 | 6.95424 | -0.59071 |
| z | 9.09008 | -7.93923 | 1.15085 |
| μ [Debye] | 3.84376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45002166 | Eh |
| Final Single Point Energy | -1958.47153984 | |
| CPCM Dielectric | -0.02645496 | Eh |
| Nuclear Repulsion | 2467.36017399 | Eh |
| Dispersion correction | -0.021518180 | Eh |
Report data
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