GENERAL INFO
| Title: | Permethrin_trans_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417801 |
| 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 | 1.721625 |
| Cl2 | C13 | 1.723664 |
| O3 | C12 | 1.333456 |
| O3 | C14 | 1.426833 |
| O4 | C12 | 1.206108 |
| O5 | C18 | 1.367618 |
| O5 | C21 | 1.365930 |
| C6 | C9 | 1.508991 |
| C6 | C7 | 1.505994 |
| C6 | C8 | 1.515468 |
| C6 | C10 | 1.509586 |
| C7 | C11 | 1.467533 |
| C7 | H27 | 1.084071 |
| C7 | C8 | 1.509708 |
| C8 | H28 | 1.084743 |
| C8 | C12 | 1.477492 |
| C9 | H30 | 1.091669 |
| C9 | H31 | 1.091732 |
| C9 | H29 | 1.089175 |
| C10 | H34 | 1.088276 |
| C10 | H33 | 1.092135 |
| C10 | H32 | 1.091746 |
| C11 | C13 | 1.326989 |
| C11 | H35 | 1.083638 |
| C14 | H36 | 1.090760 |
| C14 | H37 | 1.092192 |
| C14 | C15 | 1.504009 |
| C15 | C17 | 1.389065 |
| C15 | C16 | 1.391070 |
| C16 | H38 | 1.083674 |
| C16 | C18 | 1.385678 |
| C17 | C19 | 1.388118 |
| C17 | H39 | 1.083163 |
| C18 | C20 | 1.389605 |
| C19 | C20 | 1.386098 |
| C19 | H40 | 1.082390 |
| C20 | H41 | 1.082789 |
| C21 | C22 | 1.389039 |
| C21 | C23 | 1.390228 |
| C22 | C24 | 1.386654 |
| C22 | H42 | 1.082956 |
| C23 | H43 | 1.082812 |
| C23 | C25 | 1.388360 |
| C24 | H44 | 1.082436 |
| C24 | C26 | 1.388504 |
| C25 | H45 | 1.082514 |
| C25 | C26 | 1.387963 |
| C26 | H46 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.02612551Eh |
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 | -1958.44979325 | Eh |
| Nuclear Repulsion | 2500.11914752 | Eh |
| Electronic Energy | -4458.56894077 | Eh |
| One Electron Energy | -7653.97133114 | Eh |
| Two Electron Energy | 3195.40239037 | Eh |
| Potential Energy | -3911.01382630 | Eh |
| Kinetic Energy | 1952.56403305 | Eh |
| Virial Ratio | 2.00301437 | |
| Dispersion correction | -0.024065958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.80675 | 20.17547 | -0.63128 |
| y | 33.30471 | -32.28645 | 1.01826 |
| z | -2.46490 | 1.60361 | -0.86129 |
| μ [Debye] | 3.75049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44979325 | Eh |
| Final Single Point Energy | -1958.47385921 | |
| CPCM Dielectric | -0.02612551 | Eh |
| Nuclear Repulsion | 2500.11914752 | Eh |
| Dispersion correction | -0.024065958 | Eh |
Report data
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