GENERAL INFO
| Title: | Permethrin_trans_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411081 |
| 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 | 1.721002 |
| Cl2 | C13 | 1.723649 |
| O3 | C14 | 1.426763 |
| O3 | C12 | 1.332383 |
| O4 | C12 | 1.206522 |
| O5 | C21 | 1.366716 |
| O5 | C18 | 1.364830 |
| C6 | C8 | 1.515236 |
| C6 | C7 | 1.503847 |
| C6 | C9 | 1.509446 |
| C6 | C10 | 1.508962 |
| C7 | C8 | 1.512919 |
| C7 | C11 | 1.467656 |
| C7 | H27 | 1.084050 |
| C8 | C12 | 1.477038 |
| C8 | H28 | 1.084578 |
| C9 | H31 | 1.091839 |
| C9 | H30 | 1.091634 |
| C9 | H29 | 1.089399 |
| C10 | H34 | 1.092164 |
| C10 | H32 | 1.087827 |
| C10 | H33 | 1.091750 |
| C11 | H35 | 1.083508 |
| C11 | C13 | 1.326897 |
| C14 | H37 | 1.092029 |
| C14 | C15 | 1.503582 |
| C14 | H36 | 1.090758 |
| C15 | C17 | 1.392305 |
| C15 | C16 | 1.388734 |
| C16 | H38 | 1.083811 |
| C16 | C18 | 1.389995 |
| C17 | H39 | 1.082726 |
| C17 | C19 | 1.386315 |
| C18 | C20 | 1.387242 |
| C19 | C20 | 1.386733 |
| C19 | H40 | 1.082388 |
| C20 | H41 | 1.082758 |
| C21 | C22 | 1.388496 |
| C21 | C23 | 1.390186 |
| C22 | C24 | 1.386930 |
| C22 | H42 | 1.082935 |
| C23 | H43 | 1.082765 |
| C23 | C25 | 1.387851 |
| C24 | C26 | 1.388111 |
| C24 | H44 | 1.082427 |
| C25 | C26 | 1.388331 |
| C25 | H45 | 1.082518 |
| C26 | H46 | 1.081946 |
Solvation input
| CPCM Dielectric | -0.02673537Eh |
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 | -1958.45001569 | Eh |
| Nuclear Repulsion | 2417.67419984 | Eh |
| Electronic Energy | -4376.12421553 | Eh |
| One Electron Energy | -7489.20836695 | Eh |
| Two Electron Energy | 3113.08415141 | Eh |
| Potential Energy | -3911.01772822 | Eh |
| Kinetic Energy | 1952.56771254 | Eh |
| Virial Ratio | 2.00301260 | |
| Dispersion correction | -0.022071025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.55011 | 34.09872 | -1.45139 |
| y | 14.90692 | -15.73759 | -0.83067 |
| z | 4.63935 | -3.65303 | 0.98632 |
| μ [Debye] | 4.93487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45001569 | Eh |
| Final Single Point Energy | -1958.47208671 | |
| CPCM Dielectric | -0.02673537 | Eh |
| Nuclear Repulsion | 2417.67419984 | Eh |
| Dispersion correction | -0.022071025 | Eh |
Report data
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