GENERAL INFO
| Title: | Permethrin_trans_CONF485_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417822 |
| 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 | 1.721369 |
| Cl2 | C13 | 1.723478 |
| O3 | C14 | 1.430993 |
| O3 | C12 | 1.328929 |
| O4 | C12 | 1.207546 |
| O5 | C21 | 1.368317 |
| O5 | C18 | 1.365964 |
| C6 | C7 | 1.502704 |
| C6 | C9 | 1.509875 |
| C6 | C10 | 1.508920 |
| C6 | C8 | 1.514111 |
| C7 | C8 | 1.516428 |
| C7 | C11 | 1.468059 |
| C7 | H27 | 1.084125 |
| C8 | H28 | 1.084300 |
| C8 | C12 | 1.478943 |
| C9 | H31 | 1.089453 |
| C9 | H30 | 1.091848 |
| C9 | H29 | 1.091573 |
| C10 | H34 | 1.092014 |
| C10 | H33 | 1.088163 |
| C10 | H32 | 1.092053 |
| C11 | C13 | 1.327275 |
| C11 | H35 | 1.083895 |
| C14 | C15 | 1.499929 |
| C14 | H36 | 1.093421 |
| C14 | H37 | 1.092594 |
| C15 | C17 | 1.389053 |
| C15 | C16 | 1.391909 |
| C16 | C18 | 1.385301 |
| C16 | H38 | 1.083596 |
| C17 | C19 | 1.388706 |
| C17 | H39 | 1.082964 |
| C18 | C20 | 1.390832 |
| C19 | C20 | 1.385017 |
| C19 | H40 | 1.082202 |
| C20 | H41 | 1.082535 |
| C21 | C22 | 1.387419 |
| C21 | C23 | 1.389614 |
| C22 | C24 | 1.387756 |
| C22 | H42 | 1.082940 |
| C23 | C25 | 1.387135 |
| C23 | H43 | 1.082900 |
| C24 | H44 | 1.082486 |
| C24 | C26 | 1.387847 |
| C25 | H45 | 1.082458 |
| C25 | C26 | 1.388577 |
| C26 | H46 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.02553957Eh |
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 | -1958.45068350 | Eh |
| Nuclear Repulsion | 2365.73798457 | Eh |
| Electronic Energy | -4324.18866807 | Eh |
| One Electron Energy | -7384.97160333 | Eh |
| Two Electron Energy | 3060.78293526 | Eh |
| Potential Energy | -3911.00897643 | Eh |
| Kinetic Energy | 1952.55829293 | Eh |
| Virial Ratio | 2.00301778 | |
| Dispersion correction | -0.020440598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.63565 | 31.37044 | -1.26520 |
| y | 6.47298 | -6.00320 | 0.46978 |
| z | 17.57581 | -16.18686 | 1.38896 |
| μ [Debye] | 4.92259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4506835 | Eh |
| Final Single Point Energy | -1958.4711241 | |
| CPCM Dielectric | -0.02553957 | Eh |
| Nuclear Repulsion | 2365.73798457 | Eh |
| Dispersion correction | -0.020440598 | Eh |
Report data
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