GENERAL INFO
| Title: | Permethrin_trans_CONF473_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417824 |
| 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 | 1.721315 |
| Cl2 | C13 | 1.723631 |
| O3 | C12 | 1.328814 |
| O3 | C14 | 1.435904 |
| O4 | C12 | 1.208052 |
| O5 | C18 | 1.364811 |
| O5 | C21 | 1.366621 |
| C6 | C10 | 1.508703 |
| C6 | C7 | 1.503246 |
| C6 | C8 | 1.513019 |
| C6 | C9 | 1.509839 |
| C7 | H27 | 1.084171 |
| C7 | C11 | 1.467560 |
| C7 | C8 | 1.517256 |
| C8 | C12 | 1.478519 |
| C8 | H28 | 1.084272 |
| C9 | H31 | 1.091612 |
| C9 | H30 | 1.091468 |
| C9 | H29 | 1.089410 |
| C10 | H32 | 1.091621 |
| C10 | H33 | 1.091849 |
| C10 | H34 | 1.087379 |
| C11 | C13 | 1.327104 |
| C11 | H35 | 1.083528 |
| C14 | H37 | 1.092323 |
| C14 | C15 | 1.498430 |
| C14 | H36 | 1.091697 |
| C15 | C17 | 1.389288 |
| C15 | C16 | 1.392384 |
| C16 | H38 | 1.084061 |
| C16 | C18 | 1.387785 |
| C17 | C19 | 1.387957 |
| C17 | H39 | 1.082883 |
| C18 | C20 | 1.389718 |
| C19 | H40 | 1.082239 |
| C19 | C20 | 1.384435 |
| C20 | H41 | 1.082828 |
| C21 | C22 | 1.389753 |
| C21 | C23 | 1.388786 |
| C22 | H42 | 1.082769 |
| C22 | C24 | 1.387940 |
| C23 | H43 | 1.083042 |
| C23 | C25 | 1.386717 |
| C24 | C26 | 1.388309 |
| C24 | H44 | 1.082490 |
| C25 | H45 | 1.082510 |
| C25 | C26 | 1.388279 |
| C26 | H46 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.02585350Eh |
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 | -1958.45063103 | Eh |
| Nuclear Repulsion | 2408.99595666 | Eh |
| Electronic Energy | -4367.44658768 | Eh |
| One Electron Energy | -7471.17899880 | Eh |
| Two Electron Energy | 3103.73241112 | Eh |
| Potential Energy | -3911.00911049 | Eh |
| Kinetic Energy | 1952.55847946 | Eh |
| Virial Ratio | 2.00301766 | |
| Dispersion correction | -0.020672742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.25471 | 11.59512 | 0.34041 |
| y | 22.42023 | -21.07799 | 1.34224 |
| z | 28.13643 | -27.48393 | 0.65250 |
| μ [Debye] | 3.89090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45063103 | Eh |
| Final Single Point Energy | -1958.47130377 | |
| CPCM Dielectric | -0.0258535 | Eh |
| Nuclear Repulsion | 2408.99595666 | Eh |
| Dispersion correction | -0.020672742 | Eh |
Report data
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