GENERAL INFO
| Title: | Permethrin_trans_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417837 |
| 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 | 1.720823 |
| Cl2 | C13 | 1.722702 |
| O3 | C14 | 1.424390 |
| O3 | C12 | 1.330324 |
| O4 | C12 | 1.207141 |
| O5 | C18 | 1.362789 |
| O5 | C21 | 1.373255 |
| C6 | C8 | 1.514491 |
| C6 | C9 | 1.509443 |
| C6 | C7 | 1.504613 |
| C6 | C10 | 1.508989 |
| C7 | C8 | 1.513694 |
| C7 | H27 | 1.083741 |
| C7 | C11 | 1.470354 |
| C8 | H28 | 1.084739 |
| C8 | C12 | 1.479107 |
| C9 | H30 | 1.089655 |
| C9 | H29 | 1.091805 |
| C9 | H31 | 1.091543 |
| C10 | H34 | 1.091855 |
| C10 | H33 | 1.091638 |
| C10 | H32 | 1.087668 |
| C11 | H35 | 1.083925 |
| C11 | C13 | 1.326958 |
| C14 | H36 | 1.090815 |
| C14 | H37 | 1.091858 |
| C14 | C15 | 1.505010 |
| C15 | C16 | 1.391175 |
| C15 | C17 | 1.389198 |
| C16 | C18 | 1.388750 |
| C16 | H38 | 1.082445 |
| C17 | H39 | 1.083163 |
| C17 | C19 | 1.387965 |
| C18 | C20 | 1.390039 |
| C19 | H40 | 1.082414 |
| C19 | C20 | 1.384733 |
| C20 | H41 | 1.082808 |
| C21 | C22 | 1.388851 |
| C21 | C23 | 1.385825 |
| C22 | H42 | 1.083463 |
| C22 | C24 | 1.386903 |
| C23 | H43 | 1.082978 |
| C23 | C25 | 1.389116 |
| C24 | C26 | 1.389557 |
| C24 | H44 | 1.082554 |
| C25 | H45 | 1.082304 |
| C25 | C26 | 1.387489 |
| C26 | H46 | 1.081757 |
Solvation input
| CPCM Dielectric | -0.02705278Eh |
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 | -1958.44805097 | Eh |
| Nuclear Repulsion | 2652.11549042 | Eh |
| Electronic Energy | -4610.56354138 | Eh |
| One Electron Energy | -7957.90429622 | Eh |
| Two Electron Energy | 3347.34075484 | Eh |
| Potential Energy | -3911.00865268 | Eh |
| Kinetic Energy | 1952.56060172 | Eh |
| Virial Ratio | 2.00301525 | |
| Dispersion correction | -0.026880023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.66134 | 17.11738 | 0.45605 |
| y | -16.45633 | 15.55656 | -0.89977 |
| z | -0.38804 | -0.60332 | -0.99136 |
| μ [Debye] | 3.59498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44805097 | Eh |
| Final Single Point Energy | -1958.47493099 | |
| CPCM Dielectric | -0.02705278 | Eh |
| Nuclear Repulsion | 2652.11549042 | Eh |
| Dispersion correction | -0.026880023 | Eh |
Report data
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