GENERAL INFO
| Title: | Permethrin_trans_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461383 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721569 |
| Cl2 | C13 | 1.723585 |
| O3 | C14 | 1.432067 |
| O3 | C12 | 1.331674 |
| O4 | C12 | 1.206599 |
| O5 | C21 | 1.366602 |
| O5 | C18 | 1.364865 |
| C6 | C9 | 1.508697 |
| C6 | C7 | 1.505702 |
| C6 | C8 | 1.514277 |
| C6 | C10 | 1.509503 |
| C7 | C11 | 1.468036 |
| C7 | C8 | 1.511861 |
| C7 | H27 | 1.083889 |
| C8 | H28 | 1.084718 |
| C8 | C12 | 1.479180 |
| C9 | H30 | 1.091588 |
| C9 | H29 | 1.089480 |
| C9 | H31 | 1.091686 |
| C10 | H34 | 1.088260 |
| C10 | H32 | 1.091525 |
| C10 | H33 | 1.092022 |
| C11 | H35 | 1.083601 |
| C11 | C13 | 1.327208 |
| C14 | C15 | 1.502983 |
| C14 | H37 | 1.091696 |
| C14 | H36 | 1.089877 |
| C15 | C16 | 1.388151 |
| C15 | C17 | 1.392393 |
| C16 | H38 | 1.083429 |
| C16 | C18 | 1.389792 |
| C17 | H39 | 1.083129 |
| C17 | C19 | 1.385881 |
| C18 | C20 | 1.387410 |
| C19 | C20 | 1.386962 |
| C19 | H40 | 1.082311 |
| C20 | H41 | 1.082890 |
| C21 | C23 | 1.389311 |
| C21 | C22 | 1.390358 |
| C22 | H42 | 1.083013 |
| C22 | C24 | 1.388274 |
| C23 | H43 | 1.083094 |
| C23 | C25 | 1.386507 |
| C24 | H44 | 1.082506 |
| C24 | C26 | 1.388059 |
| C25 | H45 | 1.082553 |
| C25 | C26 | 1.388375 |
| C26 | H46 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.02540129Eh |
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 | -1958.44987856 | Eh |
| Nuclear Repulsion | 2469.90971754 | Eh |
| Electronic Energy | -4428.35959610 | Eh |
| One Electron Energy | -7593.78866920 | Eh |
| Two Electron Energy | 3165.42907311 | Eh |
| Potential Energy | -3911.00649783 | Eh |
| Kinetic Energy | 1952.55661927 | Eh |
| Virial Ratio | 2.00301823 | |
| Dispersion correction | -0.022680489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.23018 | 30.06311 | -1.16707 |
| y | 11.50933 | -12.65048 | -1.14115 |
| z | -7.15968 | 6.96016 | -0.19951 |
| μ [Debye] | 4.17976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44987856 | Eh |
| Final Single Point Energy | -1958.47255905 | |
| CPCM Dielectric | -0.02540129 | Eh |
| Nuclear Repulsion | 2469.90971754 | Eh |
| Dispersion correction | -0.022680489 | Eh |
Report data
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