GENERAL INFO
| Title: | Permethrin_trans_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417862 |
| 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 | 1.721630 |
| Cl2 | C13 | 1.723413 |
| O3 | C14 | 1.425370 |
| O3 | C12 | 1.333620 |
| O4 | C12 | 1.206438 |
| O5 | C21 | 1.367903 |
| O5 | C18 | 1.365172 |
| C6 | C9 | 1.509489 |
| C6 | C8 | 1.516566 |
| C6 | C7 | 1.503236 |
| C6 | C10 | 1.509061 |
| C7 | C8 | 1.513616 |
| C7 | H27 | 1.084162 |
| C7 | C11 | 1.467119 |
| C8 | H28 | 1.084385 |
| C8 | C12 | 1.477265 |
| C9 | H31 | 1.091755 |
| C9 | H29 | 1.091896 |
| C9 | H30 | 1.089371 |
| C10 | H32 | 1.091898 |
| C10 | H33 | 1.092637 |
| C10 | H34 | 1.087765 |
| C11 | H35 | 1.083641 |
| C11 | C13 | 1.326957 |
| C14 | H37 | 1.092328 |
| C14 | C15 | 1.505054 |
| C14 | H36 | 1.090412 |
| C15 | C17 | 1.391521 |
| C15 | C16 | 1.390439 |
| C16 | H38 | 1.082611 |
| C16 | C18 | 1.389762 |
| C17 | C19 | 1.386570 |
| C17 | H39 | 1.083264 |
| C18 | C20 | 1.387792 |
| C19 | C20 | 1.385565 |
| C19 | H40 | 1.082217 |
| C20 | H41 | 1.082662 |
| C21 | C22 | 1.390142 |
| C21 | C23 | 1.388160 |
| C22 | C24 | 1.387242 |
| C22 | H42 | 1.082778 |
| C23 | H43 | 1.082929 |
| C23 | C25 | 1.387567 |
| C24 | H44 | 1.082551 |
| C24 | C26 | 1.388655 |
| C25 | C26 | 1.387793 |
| C25 | H45 | 1.082400 |
| C26 | H46 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.02514987Eh |
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 | -1958.45005037 | Eh |
| Nuclear Repulsion | 2532.53304208 | Eh |
| Electronic Energy | -4490.98309245 | Eh |
| One Electron Energy | -7718.60464245 | Eh |
| Two Electron Energy | 3227.62155000 | Eh |
| Potential Energy | -3911.00011701 | Eh |
| Kinetic Energy | 1952.55006664 | Eh |
| Virial Ratio | 2.00302168 | |
| Dispersion correction | -0.025047367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.78163 | 21.17164 | -0.61000 |
| y | 28.54616 | -28.08387 | 0.46228 |
| z | -2.13412 | 1.12389 | -1.01024 |
| μ [Debye] | 3.22155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45005037 | Eh |
| Final Single Point Energy | -1958.47509773 | |
| CPCM Dielectric | -0.02514987 | Eh |
| Nuclear Repulsion | 2532.53304208 | Eh |
| Dispersion correction | -0.025047367 | Eh |
Report data
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