GENERAL INFO
| Title: | Permethrin_trans_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417838 |
| 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 | 1.722221 |
| Cl2 | C13 | 1.723451 |
| O3 | C14 | 1.436401 |
| O3 | C12 | 1.329880 |
| O4 | C12 | 1.207358 |
| O5 | C21 | 1.367993 |
| O5 | C18 | 1.366428 |
| C6 | C8 | 1.514091 |
| C6 | C10 | 1.508716 |
| C6 | C9 | 1.509340 |
| C6 | C7 | 1.503500 |
| C7 | C8 | 1.513902 |
| C7 | H27 | 1.084130 |
| C7 | C11 | 1.467562 |
| C8 | H28 | 1.084569 |
| C8 | C12 | 1.478804 |
| C9 | H31 | 1.091640 |
| C9 | H29 | 1.089392 |
| C9 | H30 | 1.091516 |
| C10 | H33 | 1.091401 |
| C10 | H32 | 1.087749 |
| C10 | H34 | 1.091874 |
| C11 | C13 | 1.327044 |
| C11 | H35 | 1.083510 |
| C14 | C15 | 1.501981 |
| C14 | H37 | 1.089238 |
| C14 | H36 | 1.090433 |
| C15 | C17 | 1.392385 |
| C15 | C16 | 1.389635 |
| C16 | H38 | 1.083176 |
| C16 | C18 | 1.387982 |
| C17 | C19 | 1.386225 |
| C17 | H39 | 1.083329 |
| C18 | C20 | 1.388908 |
| C19 | C20 | 1.387182 |
| C19 | H40 | 1.082345 |
| C20 | H41 | 1.082714 |
| C21 | C22 | 1.387857 |
| C21 | C23 | 1.389958 |
| C22 | C24 | 1.387844 |
| C22 | H42 | 1.083050 |
| C23 | H43 | 1.082905 |
| C23 | C25 | 1.387409 |
| C24 | H44 | 1.082425 |
| C24 | C26 | 1.388037 |
| C25 | H45 | 1.082590 |
| C25 | C26 | 1.388432 |
| C26 | H46 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.02512845Eh |
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 | -1958.44998694 | Eh |
| Nuclear Repulsion | 2454.32439672 | Eh |
| Electronic Energy | -4412.77438366 | Eh |
| One Electron Energy | -7562.81488869 | Eh |
| Two Electron Energy | 3150.04050503 | Eh |
| Potential Energy | -3911.01813399 | Eh |
| Kinetic Energy | 1952.56814705 | Eh |
| Virial Ratio | 2.00301236 | |
| Dispersion correction | -0.021349468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.90832 | 23.97640 | -0.93192 |
| y | -5.64444 | 4.41969 | -1.22475 |
| z | -5.65096 | 6.66641 | 1.01545 |
| μ [Debye] | 4.68658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44998694 | Eh |
| Final Single Point Energy | -1958.47133641 | |
| CPCM Dielectric | -0.02512845 | Eh |
| Nuclear Repulsion | 2454.32439672 | Eh |
| Dispersion correction | -0.021349468 | Eh |
Report data
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