GENERAL INFO
| Title: | Permethrin_trans_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411009 |
| 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 | 1.719061 |
| Cl2 | C13 | 1.722488 |
| O3 | C14 | 1.421722 |
| O3 | C12 | 1.335386 |
| O4 | C12 | 1.206670 |
| O5 | C18 | 1.364184 |
| O5 | C21 | 1.366759 |
| C6 | C9 | 1.509635 |
| C6 | C8 | 1.523369 |
| C6 | C7 | 1.491051 |
| C6 | C10 | 1.508195 |
| C7 | H27 | 1.087574 |
| C7 | C8 | 1.509141 |
| C7 | C11 | 1.479731 |
| C8 | H28 | 1.084246 |
| C8 | C12 | 1.475374 |
| C9 | H29 | 1.090604 |
| C9 | H31 | 1.092064 |
| C9 | H30 | 1.091468 |
| C10 | H32 | 1.091782 |
| C10 | H34 | 1.087740 |
| C10 | H33 | 1.091745 |
| C11 | C13 | 1.324789 |
| C11 | H35 | 1.084547 |
| C14 | H37 | 1.091075 |
| C14 | C15 | 1.505294 |
| C14 | H36 | 1.092483 |
| C15 | C17 | 1.391574 |
| C15 | C16 | 1.389119 |
| C16 | H38 | 1.082456 |
| C16 | C18 | 1.390752 |
| C17 | H39 | 1.083384 |
| C17 | C19 | 1.385518 |
| C18 | C20 | 1.387919 |
| C19 | H40 | 1.082325 |
| C19 | C20 | 1.385834 |
| C20 | H41 | 1.082719 |
| C21 | C23 | 1.390300 |
| C21 | C22 | 1.388637 |
| C22 | C24 | 1.387026 |
| C22 | H42 | 1.082994 |
| C23 | H43 | 1.082668 |
| C23 | C25 | 1.387598 |
| C24 | H44 | 1.082453 |
| C24 | C26 | 1.387513 |
| C25 | H45 | 1.082460 |
| C25 | C26 | 1.388383 |
| C26 | H46 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.02605052Eh |
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 | -1958.44721525 | Eh |
| Nuclear Repulsion | 2643.97098157 | Eh |
| Electronic Energy | -4602.41819682 | Eh |
| One Electron Energy | -7942.44377017 | Eh |
| Two Electron Energy | 3340.02557335 | Eh |
| Potential Energy | -3911.01171690 | Eh |
| Kinetic Energy | 1952.56450164 | Eh |
| Virial Ratio | 2.00301281 | |
| Dispersion correction | -0.025729787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.88693 | 14.16819 | 0.28125 |
| y | -18.75548 | 17.40824 | -1.34724 |
| z | 5.42521 | -4.18717 | 1.23804 |
| μ [Debye] | 4.70537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44721525 | Eh |
| Final Single Point Energy | -1958.47294504 | |
| CPCM Dielectric | -0.02605052 | Eh |
| Nuclear Repulsion | 2643.97098157 | Eh |
| Dispersion correction | -0.025729787 | Eh |
Report data
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