GENERAL INFO
| Title: | Permethrin_trans_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/410992 |
| 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 | 1.720707 |
| Cl2 | C13 | 1.722400 |
| O3 | C14 | 1.432255 |
| O3 | C12 | 1.329727 |
| O4 | C12 | 1.207851 |
| O5 | C21 | 1.365312 |
| O5 | C18 | 1.372849 |
| C6 | C8 | 1.511711 |
| C6 | C9 | 1.510743 |
| C6 | C10 | 1.509634 |
| C6 | C7 | 1.502014 |
| C7 | C8 | 1.523789 |
| C7 | H27 | 1.083317 |
| C7 | C11 | 1.466413 |
| C8 | H28 | 1.084189 |
| C8 | C12 | 1.477647 |
| C9 | H30 | 1.089421 |
| C9 | H29 | 1.091571 |
| C9 | H31 | 1.091455 |
| C10 | H32 | 1.091562 |
| C10 | H33 | 1.091492 |
| C10 | H34 | 1.086969 |
| C11 | H35 | 1.083514 |
| C11 | C13 | 1.327815 |
| C14 | C15 | 1.502658 |
| C14 | H36 | 1.089655 |
| C14 | H37 | 1.091116 |
| C15 | C16 | 1.392884 |
| C15 | C17 | 1.388372 |
| C16 | C18 | 1.382908 |
| C16 | H38 | 1.083814 |
| C17 | H39 | 1.082995 |
| C17 | C19 | 1.389146 |
| C18 | C20 | 1.387901 |
| C19 | C20 | 1.385755 |
| C19 | H40 | 1.082143 |
| C20 | H41 | 1.082965 |
| C21 | C23 | 1.390983 |
| C21 | C22 | 1.390042 |
| C22 | H42 | 1.082114 |
| C22 | C24 | 1.388933 |
| C23 | H43 | 1.083019 |
| C23 | C25 | 1.385364 |
| C24 | C26 | 1.386582 |
| C24 | H44 | 1.082289 |
| C25 | H45 | 1.082576 |
| C25 | C26 | 1.389162 |
| C26 | H46 | 1.081751 |
Solvation input
| CPCM Dielectric | -0.02700612Eh |
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 | -1958.44685003 | Eh |
| Nuclear Repulsion | 2692.49805782 | Eh |
| Electronic Energy | -4650.94490786 | Eh |
| One Electron Energy | -8039.10374104 | Eh |
| Two Electron Energy | 3388.15883319 | Eh |
| Potential Energy | -3911.02120595 | Eh |
| Kinetic Energy | 1952.57435591 | Eh |
| Virial Ratio | 2.00300756 | |
| Dispersion correction | -0.028088036 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.65141 | 11.75252 | 0.10111 |
| y | -18.48261 | 17.25868 | -1.22392 |
| z | 3.62274 | -3.91248 | -0.28974 |
| μ [Debye] | 3.20726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44685003 | Eh |
| Final Single Point Energy | -1958.47493807 | |
| CPCM Dielectric | -0.02700612 | Eh |
| Nuclear Repulsion | 2692.49805782 | Eh |
| Dispersion correction | -0.028088036 | Eh |
Report data
This HTML file
