GENERAL INFO
| Title: | Permethrin_trans_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417869 |
| 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 | 1.721133 |
| Cl2 | C13 | 1.723710 |
| O3 | C14 | 1.428560 |
| O3 | C12 | 1.333415 |
| O4 | C12 | 1.206788 |
| O5 | C21 | 1.367498 |
| O5 | C18 | 1.365016 |
| C6 | C7 | 1.499863 |
| C6 | C10 | 1.509129 |
| C6 | C8 | 1.511973 |
| C6 | C9 | 1.510264 |
| C7 | C11 | 1.466465 |
| C7 | H27 | 1.084070 |
| C7 | C8 | 1.523999 |
| C8 | H28 | 1.084084 |
| C8 | C12 | 1.476553 |
| C9 | H29 | 1.091671 |
| C9 | H31 | 1.091523 |
| C9 | H30 | 1.089473 |
| C10 | H32 | 1.091575 |
| C10 | H34 | 1.086764 |
| C10 | H33 | 1.091767 |
| C11 | C13 | 1.327360 |
| C11 | H35 | 1.083343 |
| C14 | C15 | 1.503683 |
| C14 | H37 | 1.090665 |
| C14 | H36 | 1.092144 |
| C15 | C16 | 1.390378 |
| C15 | C17 | 1.389047 |
| C16 | H38 | 1.083899 |
| C16 | C18 | 1.387149 |
| C17 | C19 | 1.387468 |
| C17 | H39 | 1.082998 |
| C18 | C20 | 1.390354 |
| C19 | C20 | 1.386186 |
| C19 | H40 | 1.082326 |
| C20 | H41 | 1.082375 |
| C21 | C23 | 1.389683 |
| C21 | C22 | 1.387604 |
| C22 | H42 | 1.082936 |
| C22 | C24 | 1.387591 |
| C23 | C25 | 1.387317 |
| C23 | H43 | 1.082876 |
| C24 | H44 | 1.082366 |
| C24 | C26 | 1.387765 |
| C25 | C26 | 1.388607 |
| C25 | H45 | 1.082426 |
| C26 | H46 | 1.081964 |
Solvation input
| CPCM Dielectric | -0.02659293Eh |
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 | -1958.44956688 | Eh |
| Nuclear Repulsion | 2500.25681191 | Eh |
| Electronic Energy | -4458.70637879 | Eh |
| One Electron Energy | -7654.94964012 | Eh |
| Two Electron Energy | 3196.24326134 | Eh |
| Potential Energy | -3911.01983467 | Eh |
| Kinetic Energy | 1952.57026779 | Eh |
| Virial Ratio | 2.00301106 | |
| Dispersion correction | -0.021826490 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.07903 | 22.33910 | -0.73994 |
| y | -9.43413 | 8.77323 | -0.66090 |
| z | 4.93720 | -3.90471 | 1.03249 |
| μ [Debye] | 3.63959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44956688 | Eh |
| Final Single Point Energy | -1958.47139337 | |
| CPCM Dielectric | -0.02659293 | Eh |
| Nuclear Repulsion | 2500.25681191 | Eh |
| Dispersion correction | -0.021826490 | Eh |
Report data
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