GENERAL INFO
| Title: | Permethrin_trans_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461370 |
| 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 | 1.721253 |
| Cl2 | C13 | 1.723200 |
| O3 | C14 | 1.427338 |
| O3 | C12 | 1.333185 |
| O4 | C12 | 1.206605 |
| O5 | C21 | 1.367349 |
| O5 | C18 | 1.367355 |
| C6 | C8 | 1.513556 |
| C6 | C7 | 1.501004 |
| C6 | C10 | 1.508738 |
| C6 | C9 | 1.510028 |
| C7 | C8 | 1.520121 |
| C7 | H27 | 1.084070 |
| C7 | C11 | 1.467433 |
| C8 | H28 | 1.084214 |
| C8 | C12 | 1.476807 |
| C9 | H31 | 1.091316 |
| C9 | H30 | 1.091647 |
| C9 | H29 | 1.089178 |
| C10 | H34 | 1.086207 |
| C10 | H32 | 1.091047 |
| C10 | H33 | 1.091652 |
| C11 | H35 | 1.083593 |
| C11 | C13 | 1.327000 |
| C14 | C15 | 1.502963 |
| C14 | H36 | 1.090132 |
| C14 | H37 | 1.091453 |
| C15 | C17 | 1.390193 |
| C15 | C16 | 1.390622 |
| C16 | H38 | 1.083710 |
| C16 | C18 | 1.388423 |
| C17 | C19 | 1.387146 |
| C17 | H39 | 1.083066 |
| C18 | C20 | 1.387833 |
| C19 | H40 | 1.082378 |
| C19 | C20 | 1.386076 |
| C20 | H41 | 1.082729 |
| C21 | C22 | 1.388278 |
| C21 | C23 | 1.390370 |
| C22 | C24 | 1.387303 |
| C22 | H42 | 1.082956 |
| C23 | H43 | 1.083065 |
| C23 | C25 | 1.387517 |
| C24 | H44 | 1.082445 |
| C24 | C26 | 1.388092 |
| C25 | H45 | 1.082576 |
| C25 | C26 | 1.388622 |
| C26 | H46 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.02605676Eh |
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 | -1958.44950619 | Eh |
| Nuclear Repulsion | 2517.68870909 | Eh |
| Electronic Energy | -4476.13821528 | Eh |
| One Electron Energy | -7688.78303534 | Eh |
| Two Electron Energy | 3212.64482005 | Eh |
| Potential Energy | -3911.02022600 | Eh |
| Kinetic Energy | 1952.57071981 | Eh |
| Virial Ratio | 2.00301079 | |
| Dispersion correction | -0.024166011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.76030 | 17.05300 | 0.29270 |
| y | 27.97997 | -26.77056 | 1.20941 |
| z | 16.02259 | -16.25032 | -0.22773 |
| μ [Debye] | 3.21535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44950619 | Eh |
| Final Single Point Energy | -1958.4736722 | |
| CPCM Dielectric | -0.02605676 | Eh |
| Nuclear Repulsion | 2517.68870909 | Eh |
| Dispersion correction | -0.024166011 | Eh |
Report data
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