GENERAL INFO
| Title: | Permethrin_trans_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/410994 |
| 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 | 1.721631 |
| Cl2 | C13 | 1.723563 |
| O3 | C14 | 1.428596 |
| O3 | C12 | 1.332531 |
| O4 | C12 | 1.206765 |
| O5 | C18 | 1.368531 |
| O5 | C21 | 1.367726 |
| C6 | C7 | 1.502198 |
| C6 | C10 | 1.509268 |
| C6 | C8 | 1.514260 |
| C6 | C9 | 1.509959 |
| C7 | H27 | 1.084234 |
| C7 | C8 | 1.518301 |
| C7 | C11 | 1.467679 |
| C8 | H28 | 1.084221 |
| C8 | C12 | 1.477022 |
| C9 | H30 | 1.089499 |
| C9 | H29 | 1.091634 |
| C9 | H31 | 1.091800 |
| C10 | H32 | 1.087100 |
| C10 | H33 | 1.091572 |
| C10 | H34 | 1.091447 |
| C11 | C13 | 1.327132 |
| C11 | H35 | 1.083593 |
| C14 | C15 | 1.502670 |
| C14 | H36 | 1.090363 |
| C14 | H37 | 1.091628 |
| C15 | C16 | 1.390798 |
| C15 | C17 | 1.389945 |
| C16 | H38 | 1.084025 |
| C16 | C18 | 1.387950 |
| C17 | H39 | 1.083020 |
| C17 | C19 | 1.387320 |
| C18 | C20 | 1.387251 |
| C19 | H40 | 1.082272 |
| C19 | C20 | 1.386450 |
| C20 | H41 | 1.082714 |
| C21 | C23 | 1.388185 |
| C21 | C22 | 1.390183 |
| C22 | H42 | 1.083157 |
| C22 | C24 | 1.387609 |
| C23 | C25 | 1.387536 |
| C23 | H43 | 1.082895 |
| C24 | H44 | 1.082607 |
| C24 | C26 | 1.388508 |
| C25 | H45 | 1.082427 |
| C25 | C26 | 1.388106 |
| C26 | H46 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.02607013Eh |
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 | -1958.44975914 | Eh |
| Nuclear Repulsion | 2520.36479529 | Eh |
| Electronic Energy | -4478.81455442 | Eh |
| One Electron Energy | -7694.16523260 | Eh |
| Two Electron Energy | 3215.35067818 | Eh |
| Potential Energy | -3911.01483001 | Eh |
| Kinetic Energy | 1952.56507087 | Eh |
| Virial Ratio | 2.00301382 | |
| Dispersion correction | -0.024344916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.58498 | 16.86284 | 0.27787 |
| y | 29.39222 | -28.14129 | 1.25092 |
| z | 13.89778 | -14.15337 | -0.25559 |
| μ [Debye] | 3.32125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44975914 | Eh |
| Final Single Point Energy | -1958.47410405 | |
| CPCM Dielectric | -0.02607013 | Eh |
| Nuclear Repulsion | 2520.36479529 | Eh |
| Dispersion correction | -0.024344916 | Eh |
Report data
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