GENERAL INFO
| Title: | Permethrin_trans_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417844 |
| 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 | 1.721413 |
| Cl2 | C13 | 1.723248 |
| O3 | C14 | 1.430004 |
| O3 | C12 | 1.331588 |
| O4 | C12 | 1.206788 |
| O5 | C21 | 1.366508 |
| O5 | C18 | 1.365355 |
| C6 | C8 | 1.513973 |
| C6 | C9 | 1.509285 |
| C6 | C10 | 1.508776 |
| C6 | C7 | 1.503757 |
| C7 | C8 | 1.514060 |
| C7 | H27 | 1.084216 |
| C7 | C11 | 1.468297 |
| C8 | C12 | 1.477761 |
| C8 | H28 | 1.084555 |
| C9 | H30 | 1.089563 |
| C9 | H31 | 1.091515 |
| C9 | H29 | 1.091682 |
| C10 | H34 | 1.091832 |
| C10 | H32 | 1.087836 |
| C10 | H33 | 1.091631 |
| C11 | C13 | 1.327013 |
| C11 | H35 | 1.083600 |
| C14 | C15 | 1.503076 |
| C14 | H37 | 1.090142 |
| C14 | H36 | 1.091667 |
| C15 | C17 | 1.392753 |
| C15 | C16 | 1.388457 |
| C16 | H38 | 1.083611 |
| C16 | C18 | 1.390363 |
| C17 | C19 | 1.385535 |
| C17 | H39 | 1.083083 |
| C18 | C20 | 1.386929 |
| C19 | C20 | 1.387317 |
| C19 | H40 | 1.082373 |
| C20 | H41 | 1.082821 |
| C21 | C23 | 1.388731 |
| C21 | C22 | 1.389750 |
| C22 | H42 | 1.082732 |
| C22 | C24 | 1.387818 |
| C23 | H43 | 1.083038 |
| C23 | C25 | 1.386914 |
| C24 | H44 | 1.082506 |
| C24 | C26 | 1.388116 |
| C25 | C26 | 1.388127 |
| C25 | H45 | 1.082489 |
| C26 | H46 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02664779Eh |
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 | -1958.45005323 | Eh |
| Nuclear Repulsion | 2429.15034154 | Eh |
| Electronic Energy | -4387.60039476 | Eh |
| One Electron Energy | -7512.40357667 | Eh |
| Two Electron Energy | 3124.80318190 | Eh |
| Potential Energy | -3911.01755632 | Eh |
| Kinetic Energy | 1952.56750310 | Eh |
| Virial Ratio | 2.00301273 | |
| Dispersion correction | -0.021391660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.68961 | 22.14058 | -1.54903 |
| y | 9.04547 | -10.16432 | -1.11885 |
| z | -25.50841 | 24.40866 | -1.09975 |
| μ [Debye] | 5.60394 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45005323 | Eh |
| Final Single Point Energy | -1958.47144489 | |
| CPCM Dielectric | -0.02664779 | Eh |
| Nuclear Repulsion | 2429.15034154 | Eh |
| Dispersion correction | -0.021391660 | Eh |
Report data
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