GENERAL INFO
| Title: | Permethrin_trans_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417791 |
| 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 | 1.722146 |
| Cl2 | C13 | 1.723412 |
| O3 | C14 | 1.429987 |
| O3 | C12 | 1.331601 |
| O4 | C12 | 1.206724 |
| O5 | C21 | 1.366759 |
| O5 | C18 | 1.364619 |
| C6 | C7 | 1.504569 |
| C6 | C9 | 1.509332 |
| C6 | C8 | 1.516396 |
| C6 | C10 | 1.508888 |
| C7 | H27 | 1.083869 |
| C7 | C8 | 1.511715 |
| C7 | C11 | 1.467803 |
| C8 | H28 | 1.084818 |
| C8 | C12 | 1.478779 |
| C9 | H31 | 1.091389 |
| C9 | H29 | 1.091767 |
| C9 | H30 | 1.089329 |
| C10 | H34 | 1.091505 |
| C10 | H33 | 1.088079 |
| C10 | H32 | 1.091940 |
| C11 | C13 | 1.327035 |
| C11 | H35 | 1.083671 |
| C14 | C15 | 1.503475 |
| C14 | H37 | 1.091932 |
| C14 | H36 | 1.090183 |
| C15 | C16 | 1.388721 |
| C15 | C17 | 1.392160 |
| C16 | H38 | 1.083616 |
| C16 | C18 | 1.389894 |
| C17 | H39 | 1.082875 |
| C17 | C19 | 1.386073 |
| C18 | C20 | 1.387372 |
| C19 | C20 | 1.386721 |
| C19 | H40 | 1.082316 |
| C20 | H41 | 1.082799 |
| C21 | C22 | 1.388619 |
| C21 | C23 | 1.390186 |
| C22 | H42 | 1.083059 |
| C22 | C24 | 1.387147 |
| C23 | H43 | 1.082954 |
| C23 | C25 | 1.387991 |
| C24 | C26 | 1.388048 |
| C24 | H44 | 1.082562 |
| C25 | C26 | 1.388475 |
| C25 | H45 | 1.082517 |
| C26 | H46 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.02577974Eh |
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 | -1958.45016369 | Eh |
| Nuclear Repulsion | 2457.58773198 | Eh |
| Electronic Energy | -4416.03789567 | Eh |
| One Electron Energy | -7569.11289675 | Eh |
| Two Electron Energy | 3153.07500108 | Eh |
| Potential Energy | -3911.00931343 | Eh |
| Kinetic Energy | 1952.55914974 | Eh |
| Virial Ratio | 2.00301707 | |
| Dispersion correction | -0.022564321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.29077 | 31.16375 | -1.12702 |
| y | 10.90066 | -12.03066 | -1.13000 |
| z | -3.96820 | 3.94524 | -0.02296 |
| μ [Debye] | 4.05702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45016369 | Eh |
| Final Single Point Energy | -1958.47272801 | |
| CPCM Dielectric | -0.02577974 | Eh |
| Nuclear Repulsion | 2457.58773198 | Eh |
| Dispersion correction | -0.022564321 | Eh |
Report data
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