GENERAL INFO
| Title: | Permethrin_trans_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411071 |
| 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 | 1.722132 |
| Cl2 | C13 | 1.723663 |
| O3 | C12 | 1.326287 |
| O3 | C14 | 1.438835 |
| O4 | C12 | 1.208347 |
| O5 | C21 | 1.366687 |
| O5 | C18 | 1.364466 |
| C6 | C9 | 1.509115 |
| C6 | C7 | 1.505928 |
| C6 | C8 | 1.514581 |
| C6 | C10 | 1.510021 |
| C7 | C11 | 1.468112 |
| C7 | C8 | 1.513650 |
| C7 | H27 | 1.083226 |
| C8 | H28 | 1.084748 |
| C8 | C12 | 1.479883 |
| C9 | H30 | 1.089335 |
| C9 | H31 | 1.091729 |
| C9 | H29 | 1.091858 |
| C10 | H34 | 1.091830 |
| C10 | H33 | 1.087969 |
| C10 | H32 | 1.092115 |
| C11 | H35 | 1.083768 |
| C11 | C13 | 1.326809 |
| C14 | H37 | 1.088778 |
| C14 | C15 | 1.502247 |
| C14 | H36 | 1.089982 |
| C15 | C16 | 1.392488 |
| C15 | C17 | 1.391346 |
| C16 | H38 | 1.083929 |
| C16 | C18 | 1.388575 |
| C17 | H39 | 1.081517 |
| C17 | C19 | 1.387297 |
| C18 | C20 | 1.388723 |
| C19 | H40 | 1.082239 |
| C19 | C20 | 1.385252 |
| C20 | H41 | 1.082873 |
| C21 | C22 | 1.388364 |
| C21 | C23 | 1.389867 |
| C22 | C24 | 1.386951 |
| C22 | H42 | 1.082971 |
| C23 | H43 | 1.083009 |
| C23 | C25 | 1.387693 |
| C24 | H44 | 1.082445 |
| C24 | C26 | 1.387962 |
| C25 | H45 | 1.082633 |
| C25 | C26 | 1.388487 |
| C26 | H46 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.02522673Eh |
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 | -1958.44758344 | Eh |
| Nuclear Repulsion | 2517.32473209 | Eh |
| Electronic Energy | -4475.77231554 | Eh |
| One Electron Energy | -7687.65795754 | Eh |
| Two Electron Energy | 3211.88564201 | Eh |
| Potential Energy | -3911.00931902 | Eh |
| Kinetic Energy | 1952.56173558 | Eh |
| Virial Ratio | 2.00301442 | |
| Dispersion correction | -0.024201193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.29689 | 24.47276 | 0.17587 |
| y | 16.44810 | -15.73098 | 0.71711 |
| z | -14.11788 | 13.73627 | -0.38161 |
| μ [Debye] | 2.11262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44758344 | Eh |
| Final Single Point Energy | -1958.47178463 | |
| CPCM Dielectric | -0.02522673 | Eh |
| Nuclear Repulsion | 2517.32473209 | Eh |
| Dispersion correction | -0.024201193 | Eh |
Report data
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