GENERAL INFO
| Title: | Permethrin_trans_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411069 |
| 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 | 1.721323 |
| Cl2 | C13 | 1.724389 |
| O3 | C14 | 1.423983 |
| O3 | C12 | 1.325370 |
| O4 | C12 | 1.208632 |
| O5 | C18 | 1.365184 |
| O5 | C21 | 1.368128 |
| C6 | C10 | 1.509810 |
| C6 | C9 | 1.510304 |
| C6 | C7 | 1.502817 |
| C6 | C8 | 1.515017 |
| C7 | H27 | 1.083280 |
| C7 | C11 | 1.467912 |
| C7 | C8 | 1.517885 |
| C8 | H28 | 1.084348 |
| C8 | C12 | 1.478498 |
| C9 | H30 | 1.089409 |
| C9 | H31 | 1.091487 |
| C9 | H29 | 1.091732 |
| C10 | H32 | 1.091608 |
| C10 | H34 | 1.087411 |
| C10 | H33 | 1.091801 |
| C11 | H35 | 1.083547 |
| C11 | C13 | 1.327493 |
| C14 | H37 | 1.094172 |
| C14 | H36 | 1.092256 |
| C14 | C15 | 1.502094 |
| C15 | C17 | 1.391958 |
| C15 | C16 | 1.390265 |
| C16 | H38 | 1.082452 |
| C16 | C18 | 1.390284 |
| C17 | H39 | 1.083258 |
| C17 | C19 | 1.385779 |
| C18 | C20 | 1.387051 |
| C19 | H40 | 1.082306 |
| C19 | C20 | 1.386208 |
| C20 | H41 | 1.082720 |
| C21 | C22 | 1.390021 |
| C21 | C23 | 1.387562 |
| C22 | H42 | 1.083014 |
| C22 | C24 | 1.387163 |
| C23 | C25 | 1.387710 |
| C23 | H43 | 1.082921 |
| C24 | C26 | 1.388982 |
| C24 | H44 | 1.082386 |
| C25 | C26 | 1.387960 |
| C25 | H45 | 1.082377 |
| C26 | H46 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.02585005Eh |
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 | -1958.44817278 | Eh |
| Nuclear Repulsion | 2603.07763199 | Eh |
| Electronic Energy | -4561.52580477 | Eh |
| One Electron Energy | -7859.32998059 | Eh |
| Two Electron Energy | 3297.80417582 | Eh |
| Potential Energy | -3911.00883192 | Eh |
| Kinetic Energy | 1952.56065914 | Eh |
| Virial Ratio | 2.00301528 | |
| Dispersion correction | -0.024843632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.69827 | 19.56166 | -0.13661 |
| y | -9.04750 | 8.96259 | -0.08492 |
| z | -12.95505 | 12.32040 | -0.63466 |
| μ [Debye] | 1.66417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44817278 | Eh |
| Final Single Point Energy | -1958.47301641 | |
| CPCM Dielectric | -0.02585005 | Eh |
| Nuclear Repulsion | 2603.07763199 | Eh |
| Dispersion correction | -0.024843632 | Eh |
Report data
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