GENERAL INFO
| Title: | Permethrin_trans_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411050 |
| 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 | 1.721749 |
| Cl2 | C13 | 1.723467 |
| O3 | C14 | 1.429431 |
| O3 | C12 | 1.332799 |
| O4 | C12 | 1.206808 |
| O5 | C21 | 1.367044 |
| O5 | C18 | 1.364581 |
| C6 | C7 | 1.500834 |
| C6 | C10 | 1.508690 |
| C6 | C8 | 1.513256 |
| C6 | C9 | 1.509899 |
| C7 | C11 | 1.466699 |
| C7 | H27 | 1.084079 |
| C7 | C8 | 1.521284 |
| C8 | H28 | 1.084365 |
| C8 | C12 | 1.476374 |
| C9 | H30 | 1.091650 |
| C9 | H29 | 1.091553 |
| C9 | H31 | 1.089382 |
| C10 | H32 | 1.091428 |
| C10 | H34 | 1.086854 |
| C10 | H33 | 1.091752 |
| C11 | C13 | 1.327195 |
| C11 | H35 | 1.083582 |
| C14 | C15 | 1.503328 |
| C14 | H37 | 1.090224 |
| C14 | H36 | 1.091826 |
| C15 | C16 | 1.390179 |
| C15 | C17 | 1.389049 |
| C16 | H38 | 1.083971 |
| C16 | C18 | 1.387188 |
| C17 | C19 | 1.387467 |
| C17 | H39 | 1.082944 |
| C18 | C20 | 1.390362 |
| C19 | C20 | 1.386277 |
| C19 | H40 | 1.082288 |
| C20 | H41 | 1.082407 |
| C21 | C23 | 1.389883 |
| C21 | C22 | 1.387996 |
| C22 | H42 | 1.082973 |
| C22 | C24 | 1.387400 |
| C23 | C25 | 1.387570 |
| C23 | H43 | 1.083033 |
| C24 | H44 | 1.082486 |
| C24 | C26 | 1.387764 |
| C25 | C26 | 1.388787 |
| C25 | H45 | 1.082428 |
| C26 | H46 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02653661Eh |
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 | -1958.44989817 | Eh |
| Nuclear Repulsion | 2476.19934759 | Eh |
| Electronic Energy | -4434.64924576 | Eh |
| One Electron Energy | -7606.75257681 | Eh |
| Two Electron Energy | 3172.10333105 | Eh |
| Potential Energy | -3911.02056167 | Eh |
| Kinetic Energy | 1952.57066349 | Eh |
| Virial Ratio | 2.00301102 | |
| Dispersion correction | -0.021533658 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.77000 | 23.94662 | -0.82339 |
| y | -7.88447 | 7.24251 | -0.64195 |
| z | 7.31339 | -6.20220 | 1.11118 |
| μ [Debye] | 3.87555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44989817 | Eh |
| Final Single Point Energy | -1958.47143183 | |
| CPCM Dielectric | -0.02653661 | Eh |
| Nuclear Repulsion | 2476.19934759 | Eh |
| Dispersion correction | -0.021533658 | Eh |
Report data
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