GENERAL INFO
| Title: | Permethrin_trans_CONF311_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417839 |
| 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 | 1.721331 |
| Cl2 | C13 | 1.723413 |
| O3 | C14 | 1.429666 |
| O3 | C12 | 1.332453 |
| O4 | C12 | 1.206681 |
| O5 | C21 | 1.367225 |
| O5 | C18 | 1.364408 |
| C6 | C8 | 1.513648 |
| C6 | C10 | 1.508581 |
| C6 | C9 | 1.509826 |
| C6 | C7 | 1.502028 |
| C7 | C8 | 1.518517 |
| C7 | H27 | 1.084109 |
| C7 | C11 | 1.466995 |
| C8 | C12 | 1.477022 |
| C8 | H28 | 1.084155 |
| C9 | H29 | 1.091540 |
| C9 | H31 | 1.089374 |
| C9 | H30 | 1.091697 |
| C10 | H33 | 1.091899 |
| C10 | H32 | 1.091637 |
| C10 | H34 | 1.087347 |
| C11 | H35 | 1.083349 |
| C11 | C13 | 1.327071 |
| C14 | H36 | 1.092017 |
| C14 | C15 | 1.502962 |
| C14 | H37 | 1.090358 |
| C15 | C17 | 1.392443 |
| C15 | C16 | 1.387063 |
| C16 | C18 | 1.389025 |
| C16 | H38 | 1.083887 |
| C17 | C19 | 1.385626 |
| C17 | H39 | 1.082889 |
| C18 | C20 | 1.388294 |
| C19 | H40 | 1.082387 |
| C19 | C20 | 1.388268 |
| C20 | H41 | 1.082311 |
| C21 | C22 | 1.388118 |
| C21 | C23 | 1.390084 |
| C22 | H42 | 1.082918 |
| C22 | C24 | 1.387254 |
| C23 | C25 | 1.387569 |
| C23 | H43 | 1.082783 |
| C24 | C26 | 1.388022 |
| C24 | H44 | 1.082407 |
| C25 | C26 | 1.388551 |
| C25 | H45 | 1.082475 |
| C26 | H46 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.02666076Eh |
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 | -1958.44986180 | Eh |
| Nuclear Repulsion | 2419.18926062 | Eh |
| Electronic Energy | -4377.63912242 | Eh |
| One Electron Energy | -7492.60545973 | Eh |
| Two Electron Energy | 3114.96633731 | Eh |
| Potential Energy | -3911.02093676 | Eh |
| Kinetic Energy | 1952.57107497 | Eh |
| Virial Ratio | 2.00301079 | |
| Dispersion correction | -0.021279808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.56495 | 28.45870 | -1.10625 |
| y | 1.67718 | -2.65909 | -0.98191 |
| z | -5.51290 | 6.45386 | 0.94096 |
| μ [Debye] | 4.45601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4498618 | Eh |
| Final Single Point Energy | -1958.4711416 | |
| CPCM Dielectric | -0.02666076 | Eh |
| Nuclear Repulsion | 2419.18926062 | Eh |
| Dispersion correction | -0.021279808 | Eh |
Report data
This HTML file
