GENERAL INFO
| Title: | Permethrin_trans_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461350 |
| 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 | 1.720515 |
| Cl2 | C13 | 1.721202 |
| O3 | C14 | 1.421682 |
| O3 | C12 | 1.335190 |
| O4 | C12 | 1.206327 |
| O5 | C21 | 1.368189 |
| O5 | C18 | 1.368155 |
| C6 | C7 | 1.501409 |
| C6 | C9 | 1.509269 |
| C6 | C10 | 1.507961 |
| C6 | C8 | 1.515808 |
| C7 | C11 | 1.472673 |
| C7 | H27 | 1.085295 |
| C7 | C8 | 1.512361 |
| C8 | H28 | 1.084608 |
| C8 | C12 | 1.476320 |
| C9 | H30 | 1.089737 |
| C9 | H29 | 1.091729 |
| C9 | H31 | 1.091498 |
| C10 | H32 | 1.091607 |
| C10 | H34 | 1.087383 |
| C10 | H33 | 1.091815 |
| C11 | C13 | 1.325808 |
| C11 | H35 | 1.083656 |
| C14 | C15 | 1.506062 |
| C14 | H37 | 1.090768 |
| C14 | H36 | 1.092504 |
| C15 | C16 | 1.387023 |
| C15 | C17 | 1.393250 |
| C16 | C18 | 1.389884 |
| C16 | H38 | 1.083060 |
| C17 | H39 | 1.083589 |
| C17 | C19 | 1.385043 |
| C18 | C20 | 1.384307 |
| C19 | C20 | 1.388562 |
| C19 | H40 | 1.082377 |
| C20 | H41 | 1.082615 |
| C21 | C23 | 1.388335 |
| C21 | C22 | 1.390854 |
| C22 | H42 | 1.082851 |
| C22 | C24 | 1.387546 |
| C23 | H43 | 1.082985 |
| C23 | C25 | 1.387486 |
| C24 | C26 | 1.388469 |
| C24 | H44 | 1.082341 |
| C25 | H45 | 1.082475 |
| C25 | C26 | 1.387734 |
| C26 | H46 | 1.081631 |
Solvation input
| CPCM Dielectric | -0.02525059Eh |
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 | -1958.44962077 | Eh |
| Nuclear Repulsion | 2652.00547041 | Eh |
| Electronic Energy | -4610.45509118 | Eh |
| One Electron Energy | -7958.00252285 | Eh |
| Two Electron Energy | 3347.54743167 | Eh |
| Potential Energy | -3911.01666110 | Eh |
| Kinetic Energy | 1952.56704033 | Eh |
| Virial Ratio | 2.00301274 | |
| Dispersion correction | -0.027490759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.21052 | 18.76378 | -0.44674 |
| y | -15.97987 | 14.59321 | -1.38666 |
| z | 0.63983 | 0.25048 | 0.89031 |
| μ [Debye] | 4.33974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44962077 | Eh |
| Final Single Point Energy | -1958.47711153 | |
| CPCM Dielectric | -0.02525059 | Eh |
| Nuclear Repulsion | 2652.00547041 | Eh |
| Dispersion correction | -0.027490759 | Eh |
Report data
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