GENERAL INFO
| Title: | Permethrin_trans_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461385 |
| 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 | 1.721183 |
| Cl2 | C13 | 1.721815 |
| O3 | C12 | 1.333951 |
| O3 | C14 | 1.423271 |
| O4 | C12 | 1.205988 |
| O5 | C21 | 1.368393 |
| O5 | C18 | 1.367813 |
| C6 | C8 | 1.515913 |
| C6 | C9 | 1.508401 |
| C6 | C7 | 1.503486 |
| C6 | C10 | 1.507854 |
| C7 | C8 | 1.509841 |
| C7 | C11 | 1.470818 |
| C7 | H27 | 1.084679 |
| C8 | H28 | 1.084514 |
| C8 | C12 | 1.478068 |
| C9 | H31 | 1.089596 |
| C9 | H30 | 1.091467 |
| C9 | H29 | 1.091439 |
| C10 | H34 | 1.087849 |
| C10 | H32 | 1.091720 |
| C10 | H33 | 1.091946 |
| C11 | H35 | 1.083636 |
| C11 | C13 | 1.325998 |
| C14 | C15 | 1.504499 |
| C14 | H37 | 1.090756 |
| C14 | H36 | 1.092642 |
| C15 | C16 | 1.387468 |
| C15 | C17 | 1.391736 |
| C16 | C18 | 1.388929 |
| C16 | H38 | 1.083178 |
| C17 | H39 | 1.083369 |
| C17 | C19 | 1.385561 |
| C18 | C20 | 1.385444 |
| C19 | C20 | 1.387776 |
| C19 | H40 | 1.082252 |
| C20 | H41 | 1.082585 |
| C21 | C23 | 1.388199 |
| C21 | C22 | 1.391185 |
| C22 | H42 | 1.082807 |
| C22 | C24 | 1.387189 |
| C23 | H43 | 1.082948 |
| C23 | C25 | 1.387541 |
| C24 | C26 | 1.388343 |
| C24 | H44 | 1.082247 |
| C25 | C26 | 1.387930 |
| C25 | H45 | 1.082439 |
| C26 | H46 | 1.081873 |
Solvation input
| CPCM Dielectric | -0.02531053Eh |
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 | -1958.44991561 | Eh |
| Nuclear Repulsion | 2632.66971404 | Eh |
| Electronic Energy | -4591.11962965 | Eh |
| One Electron Energy | -7919.18766845 | Eh |
| Two Electron Energy | 3328.06803880 | Eh |
| Potential Energy | -3911.02610197 | Eh |
| Kinetic Energy | 1952.57618636 | Eh |
| Virial Ratio | 2.00300819 | |
| Dispersion correction | -0.026847889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.99137 | 19.60925 | -0.38212 |
| y | -15.61093 | 14.15679 | -1.45414 |
| z | 4.64920 | -3.55606 | 1.09314 |
| μ [Debye] | 4.72494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44991561 | Eh |
| Final Single Point Energy | -1958.4767635 | |
| CPCM Dielectric | -0.02531053 | Eh |
| Nuclear Repulsion | 2632.66971404 | Eh |
| Dispersion correction | -0.026847889 | Eh |
Report data
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