GENERAL INFO
| Title: | Permethrin_trans_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/410990 |
| 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 | 1.721900 |
| Cl2 | C13 | 1.723639 |
| O3 | C14 | 1.435696 |
| O3 | C12 | 1.330803 |
| O4 | C12 | 1.207374 |
| O5 | C21 | 1.366829 |
| O5 | C18 | 1.366334 |
| C6 | C10 | 1.509033 |
| C6 | C7 | 1.502675 |
| C6 | C9 | 1.509151 |
| C6 | C8 | 1.516331 |
| C7 | C11 | 1.467483 |
| C7 | C8 | 1.514590 |
| C7 | H27 | 1.083990 |
| C8 | H28 | 1.084515 |
| C8 | C12 | 1.477754 |
| C9 | H31 | 1.089367 |
| C9 | H29 | 1.091474 |
| C9 | H30 | 1.091749 |
| C10 | H34 | 1.092006 |
| C10 | H32 | 1.087544 |
| C10 | H33 | 1.091598 |
| C11 | C13 | 1.326983 |
| C11 | H35 | 1.083572 |
| C14 | C15 | 1.502146 |
| C14 | H37 | 1.091098 |
| C14 | H36 | 1.089241 |
| C15 | C16 | 1.388131 |
| C15 | C17 | 1.392826 |
| C16 | H38 | 1.083238 |
| C16 | C18 | 1.389532 |
| C17 | H39 | 1.083270 |
| C17 | C19 | 1.385561 |
| C18 | C20 | 1.386531 |
| C19 | H40 | 1.082217 |
| C19 | C20 | 1.387678 |
| C20 | H41 | 1.082829 |
| C21 | C22 | 1.388817 |
| C21 | C23 | 1.390368 |
| C22 | H42 | 1.082875 |
| C22 | C24 | 1.386820 |
| C23 | H43 | 1.082568 |
| C23 | C25 | 1.388040 |
| C24 | H44 | 1.082462 |
| C24 | C26 | 1.388187 |
| C25 | C26 | 1.388045 |
| C25 | H45 | 1.082440 |
| C26 | H46 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.02489212Eh |
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 | -1958.44992033 | Eh |
| Nuclear Repulsion | 2502.95293009 | Eh |
| Electronic Energy | -4461.40285042 | Eh |
| One Electron Energy | -7659.87058546 | Eh |
| Two Electron Energy | 3198.46773504 | Eh |
| Potential Energy | -3911.01994118 | Eh |
| Kinetic Energy | 1952.57002084 | Eh |
| Virial Ratio | 2.00301136 | |
| Dispersion correction | -0.023358083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.54337 | 27.50957 | -1.03380 |
| y | 14.17594 | -15.19283 | -1.01689 |
| z | -11.41314 | 10.60229 | -0.81086 |
| μ [Debye] | 4.22297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44992033 | Eh |
| Final Single Point Energy | -1958.47327842 | |
| CPCM Dielectric | -0.02489212 | Eh |
| Nuclear Repulsion | 2502.95293009 | Eh |
| Dispersion correction | -0.023358083 | Eh |
Report data
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