GENERAL INFO
| Title: | Permethrin_trans_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411060 |
| 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 | 1.721692 |
| Cl2 | C13 | 1.723286 |
| O3 | C14 | 1.421968 |
| O3 | C12 | 1.334302 |
| O4 | C12 | 1.205947 |
| O5 | C18 | 1.365677 |
| O5 | C21 | 1.367348 |
| C6 | C10 | 1.508184 |
| C6 | C8 | 1.516023 |
| C6 | C7 | 1.503382 |
| C6 | C9 | 1.509002 |
| C7 | C8 | 1.513507 |
| C7 | H27 | 1.084219 |
| C7 | C11 | 1.467429 |
| C8 | H28 | 1.084408 |
| C8 | C12 | 1.477156 |
| C9 | H29 | 1.092112 |
| C9 | H30 | 1.089375 |
| C9 | H31 | 1.091884 |
| C10 | H33 | 1.092209 |
| C10 | H34 | 1.093026 |
| C10 | H32 | 1.088185 |
| C11 | H35 | 1.083430 |
| C11 | C13 | 1.326811 |
| C14 | H37 | 1.092614 |
| C14 | H36 | 1.091066 |
| C14 | C15 | 1.505813 |
| C15 | C17 | 1.392831 |
| C15 | C16 | 1.388178 |
| C16 | H38 | 1.082268 |
| C16 | C18 | 1.391121 |
| C17 | C19 | 1.384741 |
| C17 | H39 | 1.083534 |
| C18 | C20 | 1.386170 |
| C19 | C20 | 1.387082 |
| C19 | H40 | 1.082296 |
| C20 | H41 | 1.082598 |
| C21 | C22 | 1.388348 |
| C21 | C23 | 1.390462 |
| C22 | C24 | 1.387534 |
| C22 | H42 | 1.082814 |
| C23 | H43 | 1.082809 |
| C23 | C25 | 1.387454 |
| C24 | C26 | 1.387933 |
| C24 | H44 | 1.082327 |
| C25 | H45 | 1.082673 |
| C25 | C26 | 1.388987 |
| C26 | H46 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.02541081Eh |
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 | -1958.44958179 | Eh |
| Nuclear Repulsion | 2539.40355160 | Eh |
| Electronic Energy | -4497.85313339 | Eh |
| One Electron Energy | -7732.09040023 | Eh |
| Two Electron Energy | 3234.23726683 | Eh |
| Potential Energy | -3911.00000898 | Eh |
| Kinetic Energy | 1952.55042719 | Eh |
| Virial Ratio | 2.00302126 | |
| Dispersion correction | -0.025403991 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.04267 | 19.94756 | -0.09511 |
| y | 30.46479 | -28.94172 | 1.52307 |
| z | 6.96749 | -7.94205 | -0.97457 |
| μ [Debye] | 4.60239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44958179 | Eh |
| Final Single Point Energy | -1958.47498578 | |
| CPCM Dielectric | -0.02541081 | Eh |
| Nuclear Repulsion | 2539.4035516 | Eh |
| Dispersion correction | -0.025403991 | Eh |
Report data
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