GENERAL INFO
| Title: | Permethrin_trans_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411073 |
| 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 | 1.721878 |
| Cl2 | C13 | 1.722926 |
| O3 | C12 | 1.331573 |
| O3 | C14 | 1.430767 |
| O4 | C12 | 1.206925 |
| O5 | C18 | 1.366254 |
| O5 | C21 | 1.369474 |
| C6 | C8 | 1.514639 |
| C6 | C7 | 1.503350 |
| C6 | C9 | 1.510008 |
| C6 | C10 | 1.509192 |
| C7 | C8 | 1.515692 |
| C7 | C11 | 1.467411 |
| C7 | H27 | 1.084125 |
| C8 | C12 | 1.477470 |
| C8 | H28 | 1.084276 |
| C9 | H30 | 1.091461 |
| C9 | H29 | 1.089421 |
| C9 | H31 | 1.091654 |
| C10 | H33 | 1.091502 |
| C10 | H34 | 1.091786 |
| C10 | H32 | 1.087388 |
| C11 | C13 | 1.326764 |
| C11 | H35 | 1.083625 |
| C14 | H36 | 1.089963 |
| C14 | C15 | 1.502607 |
| C14 | H37 | 1.091373 |
| C15 | C16 | 1.387628 |
| C15 | C17 | 1.393194 |
| C16 | C18 | 1.390784 |
| C16 | H38 | 1.083661 |
| C17 | H39 | 1.083129 |
| C17 | C19 | 1.385197 |
| C18 | C20 | 1.386255 |
| C19 | C20 | 1.388059 |
| C19 | H40 | 1.082311 |
| C20 | H41 | 1.082777 |
| C21 | C23 | 1.389664 |
| C21 | C22 | 1.386538 |
| C22 | C24 | 1.388067 |
| C22 | H42 | 1.082668 |
| C23 | C25 | 1.386742 |
| C23 | H43 | 1.082920 |
| C24 | C26 | 1.387259 |
| C24 | H44 | 1.082192 |
| C25 | C26 | 1.388656 |
| C25 | H45 | 1.082264 |
| C26 | H46 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.02600488Eh |
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 | -1958.45011439 | Eh |
| Nuclear Repulsion | 2425.58851739 | Eh |
| Electronic Energy | -4384.03863178 | Eh |
| One Electron Energy | -7505.19134372 | Eh |
| Two Electron Energy | 3121.15271195 | Eh |
| Potential Energy | -3911.02700969 | Eh |
| Kinetic Energy | 1952.57689531 | Eh |
| Virial Ratio | 2.00300793 | |
| Dispersion correction | -0.021822976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.80121 | 32.29481 | -1.50641 |
| y | 17.00281 | -17.73377 | -0.73096 |
| z | -1.35598 | 1.95501 | 0.59903 |
| μ [Debye] | 4.52012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45011439 | Eh |
| Final Single Point Energy | -1958.47193736 | |
| CPCM Dielectric | -0.02600488 | Eh |
| Nuclear Repulsion | 2425.58851739 | Eh |
| Dispersion correction | -0.021822976 | Eh |
Report data
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