GENERAL INFO
| Title: | Permethrin_trans_CONF522_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461368 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721605 |
| Cl2 | C13 | 1.723721 |
| O3 | C14 | 1.437055 |
| O3 | C12 | 1.329211 |
| O4 | C12 | 1.208236 |
| O5 | C21 | 1.368157 |
| O5 | C18 | 1.365301 |
| C6 | C9 | 1.509899 |
| C6 | C10 | 1.508990 |
| C6 | C7 | 1.501502 |
| C6 | C8 | 1.514212 |
| C7 | H27 | 1.083928 |
| C7 | C11 | 1.466980 |
| C7 | C8 | 1.517351 |
| C8 | H28 | 1.084154 |
| C8 | C12 | 1.478043 |
| C9 | H29 | 1.089266 |
| C9 | H30 | 1.091537 |
| C9 | H31 | 1.091671 |
| C10 | H33 | 1.091733 |
| C10 | H32 | 1.091464 |
| C10 | H34 | 1.087271 |
| C11 | H35 | 1.083590 |
| C11 | C13 | 1.327052 |
| C14 | H36 | 1.091695 |
| C14 | C15 | 1.498082 |
| C14 | H37 | 1.091926 |
| C15 | C16 | 1.391534 |
| C15 | C17 | 1.390065 |
| C16 | H38 | 1.083947 |
| C16 | C18 | 1.388304 |
| C17 | H39 | 1.082934 |
| C17 | C19 | 1.387468 |
| C18 | C20 | 1.388848 |
| C19 | C20 | 1.385614 |
| C19 | H40 | 1.082159 |
| C20 | H41 | 1.082895 |
| C21 | C23 | 1.387427 |
| C21 | C22 | 1.389939 |
| C22 | H42 | 1.082780 |
| C22 | C24 | 1.387269 |
| C23 | H43 | 1.082860 |
| C23 | C25 | 1.387683 |
| C24 | H44 | 1.082407 |
| C24 | C26 | 1.388575 |
| C25 | H45 | 1.082326 |
| C25 | C26 | 1.387718 |
| C26 | H46 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.02574974Eh |
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 | -1958.45112289 | Eh |
| Nuclear Repulsion | 2395.69745621 | Eh |
| Electronic Energy | -4354.14857910 | Eh |
| One Electron Energy | -7444.88499550 | Eh |
| Two Electron Energy | 3090.73641640 | Eh |
| Potential Energy | -3911.01809979 | Eh |
| Kinetic Energy | 1952.56697690 | Eh |
| Virial Ratio | 2.00301354 | |
| Dispersion correction | -0.020486745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.70484 | 30.58733 | -1.11751 |
| y | -0.51636 | 0.22357 | -0.29279 |
| z | 1.95855 | -1.24064 | 0.71791 |
| μ [Debye] | 3.45717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45112289 | Eh |
| Final Single Point Energy | -1958.47160964 | |
| CPCM Dielectric | -0.02574974 | Eh |
| Nuclear Repulsion | 2395.69745621 | Eh |
| Dispersion correction | -0.020486745 | Eh |
Report data
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