GENERAL INFO
| Title: | Permethrin_trans_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417863 |
| 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 | 1.721694 |
| Cl2 | C13 | 1.723031 |
| O3 | C14 | 1.429764 |
| O3 | C12 | 1.332718 |
| O4 | C12 | 1.206668 |
| O5 | C21 | 1.366409 |
| O5 | C18 | 1.364725 |
| C6 | C7 | 1.500949 |
| C6 | C10 | 1.508114 |
| C6 | C8 | 1.513650 |
| C6 | C9 | 1.509541 |
| C7 | C11 | 1.466718 |
| C7 | H27 | 1.084021 |
| C7 | C8 | 1.518801 |
| C8 | H28 | 1.084195 |
| C8 | C12 | 1.477404 |
| C9 | H30 | 1.091625 |
| C9 | H29 | 1.091542 |
| C9 | H31 | 1.089529 |
| C10 | H34 | 1.091714 |
| C10 | H33 | 1.087461 |
| C10 | H32 | 1.091843 |
| C11 | H35 | 1.083591 |
| C11 | C13 | 1.327185 |
| C14 | C15 | 1.502994 |
| C14 | H37 | 1.090524 |
| C14 | H36 | 1.092053 |
| C15 | C16 | 1.390475 |
| C15 | C17 | 1.388851 |
| C16 | H38 | 1.083936 |
| C16 | C18 | 1.386594 |
| C17 | C19 | 1.387921 |
| C17 | H39 | 1.082945 |
| C18 | C20 | 1.390744 |
| C19 | C20 | 1.386369 |
| C19 | H40 | 1.082336 |
| C20 | H41 | 1.082378 |
| C21 | C23 | 1.389786 |
| C21 | C22 | 1.388458 |
| C22 | C24 | 1.386904 |
| C22 | H42 | 1.082892 |
| C23 | C25 | 1.387973 |
| C23 | H43 | 1.082783 |
| C24 | H44 | 1.082386 |
| C24 | C26 | 1.388100 |
| C25 | C26 | 1.388396 |
| C25 | H45 | 1.082495 |
| C26 | H46 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.02643418Eh |
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 | -1958.45005270 | Eh |
| Nuclear Repulsion | 2463.73562713 | Eh |
| Electronic Energy | -4422.18567982 | Eh |
| One Electron Energy | -7581.74754961 | Eh |
| Two Electron Energy | 3159.56186979 | Eh |
| Potential Energy | -3911.02150275 | Eh |
| Kinetic Energy | 1952.57145005 | Eh |
| Virial Ratio | 2.00301070 | |
| Dispersion correction | -0.021432346 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.15835 | 24.31607 | -0.84227 |
| y | -6.51619 | 5.96720 | -0.54900 |
| z | 10.08002 | -8.86097 | 1.21905 |
| μ [Debye] | 4.01644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4500527 | Eh |
| Final Single Point Energy | -1958.47148504 | |
| CPCM Dielectric | -0.02643418 | Eh |
| Nuclear Repulsion | 2463.73562713 | Eh |
| Dispersion correction | -0.021432346 | Eh |
Report data
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