GENERAL INFO
| Title: | Permethrin_trans_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417856 |
| 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 | 1.721140 |
| Cl2 | C13 | 1.723465 |
| O3 | C14 | 1.423931 |
| O3 | C12 | 1.334036 |
| O4 | C12 | 1.206478 |
| O5 | C21 | 1.368017 |
| O5 | C18 | 1.366203 |
| C6 | C8 | 1.516201 |
| C6 | C7 | 1.502979 |
| C6 | C10 | 1.508403 |
| C6 | C9 | 1.509269 |
| C7 | C8 | 1.513817 |
| C7 | H27 | 1.083801 |
| C7 | C11 | 1.466888 |
| C8 | H28 | 1.083979 |
| C8 | C12 | 1.477788 |
| C9 | H30 | 1.091325 |
| C9 | H31 | 1.091559 |
| C9 | H29 | 1.088953 |
| C10 | H32 | 1.087503 |
| C10 | H34 | 1.091827 |
| C10 | H33 | 1.091397 |
| C11 | H35 | 1.083124 |
| C11 | C13 | 1.325917 |
| C14 | C15 | 1.505218 |
| C14 | H36 | 1.089671 |
| C14 | H37 | 1.091764 |
| C15 | C16 | 1.389281 |
| C15 | C17 | 1.392041 |
| C16 | H38 | 1.082338 |
| C16 | C18 | 1.390159 |
| C17 | C19 | 1.385346 |
| C17 | H39 | 1.083229 |
| C18 | C20 | 1.385843 |
| C19 | C20 | 1.386634 |
| C19 | H40 | 1.082020 |
| C20 | H41 | 1.082556 |
| C21 | C23 | 1.390126 |
| C21 | C22 | 1.387942 |
| C22 | H42 | 1.082843 |
| C22 | C24 | 1.387501 |
| C23 | C25 | 1.387282 |
| C23 | H43 | 1.082827 |
| C24 | H44 | 1.082346 |
| C24 | C26 | 1.387792 |
| C25 | H45 | 1.082464 |
| C25 | C26 | 1.388396 |
| C26 | H46 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02529398Eh |
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 | -1958.45004320 | Eh |
| Nuclear Repulsion | 2537.30346823 | Eh |
| Electronic Energy | -4495.75351142 | Eh |
| One Electron Energy | -7728.13468258 | Eh |
| Two Electron Energy | 3232.38117115 | Eh |
| Potential Energy | -3911.02184047 | Eh |
| Kinetic Energy | 1952.57179727 | Eh |
| Virial Ratio | 2.00301051 | |
| Dispersion correction | -0.025284862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.47486 | 20.89491 | -0.57995 |
| y | 28.76490 | -28.25622 | 0.50868 |
| z | -1.38146 | 0.37560 | -1.00586 |
| μ [Debye] | 3.22203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4500432 | Eh |
| Final Single Point Energy | -1958.47532806 | |
| CPCM Dielectric | -0.02529398 | Eh |
| Nuclear Repulsion | 2537.30346823 | Eh |
| Dispersion correction | -0.025284862 | Eh |
Report data
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