GENERAL INFO
| Title: | Permethrin_trans_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461316 |
| 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 | 1.721704 |
| Cl2 | C13 | 1.723359 |
| O3 | C14 | 1.435306 |
| O3 | C12 | 1.329903 |
| O4 | C12 | 1.207345 |
| O5 | C21 | 1.369652 |
| O5 | C18 | 1.363799 |
| C6 | C9 | 1.509897 |
| C6 | C8 | 1.514856 |
| C6 | C10 | 1.508953 |
| C6 | C7 | 1.502901 |
| C7 | H27 | 1.084091 |
| C7 | C8 | 1.515030 |
| C7 | C11 | 1.467049 |
| C8 | H28 | 1.084377 |
| C8 | C12 | 1.478310 |
| C9 | H30 | 1.089413 |
| C9 | H29 | 1.091786 |
| C9 | H31 | 1.091598 |
| C10 | H33 | 1.091713 |
| C10 | H32 | 1.087788 |
| C10 | H34 | 1.091928 |
| C11 | H35 | 1.083471 |
| C11 | C13 | 1.327122 |
| C14 | C15 | 1.501488 |
| C14 | H37 | 1.089609 |
| C14 | H36 | 1.090893 |
| C15 | C16 | 1.390847 |
| C15 | C17 | 1.390161 |
| C16 | H38 | 1.084376 |
| C16 | C18 | 1.387014 |
| C17 | C19 | 1.387703 |
| C17 | H39 | 1.082502 |
| C18 | C20 | 1.390572 |
| C19 | C20 | 1.386830 |
| C19 | H40 | 1.082440 |
| C20 | H41 | 1.082654 |
| C21 | C23 | 1.389403 |
| C21 | C22 | 1.386473 |
| C22 | H42 | 1.082965 |
| C22 | C24 | 1.388399 |
| C23 | C25 | 1.387409 |
| C23 | H43 | 1.083266 |
| C24 | H44 | 1.082493 |
| C24 | C26 | 1.387757 |
| C25 | H45 | 1.082576 |
| C25 | C26 | 1.389168 |
| C26 | H46 | 1.082333 |
Solvation input
| CPCM Dielectric | -0.02526019Eh |
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 | -1958.45031410 | Eh |
| Nuclear Repulsion | 2436.90956155 | Eh |
| Electronic Energy | -4395.35987564 | Eh |
| One Electron Energy | -7527.86214309 | Eh |
| Two Electron Energy | 3132.50226745 | Eh |
| Potential Energy | -3911.01702988 | Eh |
| Kinetic Energy | 1952.56671578 | Eh |
| Virial Ratio | 2.00301326 | |
| Dispersion correction | -0.021216098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.15604 | 22.78121 | -0.37483 |
| y | -5.87717 | 5.45534 | -0.42183 |
| z | 11.96303 | -10.92801 | 1.03501 |
| μ [Debye] | 2.99640 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4503141 | Eh |
| Final Single Point Energy | -1958.4715302 | |
| CPCM Dielectric | -0.02526019 | Eh |
| Nuclear Repulsion | 2436.90956155 | Eh |
| Dispersion correction | -0.021216098 | Eh |
Report data
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