GENERAL INFO
| Title: | Permethrin_trans_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411070 |
| 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 | 1.721035 |
| Cl2 | C13 | 1.724155 |
| O3 | C14 | 1.429918 |
| O3 | C12 | 1.332419 |
| O4 | C12 | 1.206608 |
| O5 | C18 | 1.365745 |
| O5 | C21 | 1.367938 |
| C6 | C7 | 1.501713 |
| C6 | C10 | 1.509235 |
| C6 | C8 | 1.514607 |
| C6 | C9 | 1.509668 |
| C7 | H27 | 1.084029 |
| C7 | C8 | 1.518637 |
| C7 | C11 | 1.467221 |
| C8 | H28 | 1.084375 |
| C8 | C12 | 1.477410 |
| C9 | H29 | 1.091613 |
| C9 | H31 | 1.091375 |
| C9 | H30 | 1.089376 |
| C10 | H34 | 1.091663 |
| C10 | H33 | 1.091204 |
| C10 | H32 | 1.086913 |
| C11 | H35 | 1.083532 |
| C11 | C13 | 1.327082 |
| C14 | C15 | 1.502987 |
| C14 | H37 | 1.089851 |
| C14 | H36 | 1.091500 |
| C15 | C16 | 1.390941 |
| C15 | C17 | 1.389127 |
| C16 | C18 | 1.388173 |
| C16 | H38 | 1.083713 |
| C17 | H39 | 1.083103 |
| C17 | C19 | 1.387603 |
| C18 | C20 | 1.389220 |
| C19 | H40 | 1.082421 |
| C19 | C20 | 1.385578 |
| C20 | H41 | 1.083033 |
| C21 | C22 | 1.388692 |
| C21 | C23 | 1.391313 |
| C22 | H42 | 1.083810 |
| C22 | C24 | 1.387735 |
| C23 | H43 | 1.083490 |
| C23 | C25 | 1.387174 |
| C24 | C26 | 1.388845 |
| C24 | H44 | 1.082942 |
| C25 | C26 | 1.388828 |
| C25 | H45 | 1.082323 |
| C26 | H46 | 1.082245 |
Solvation input
| CPCM Dielectric | -0.02557753Eh |
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 | -1958.44995848 | Eh |
| Nuclear Repulsion | 2604.67182292 | Eh |
| Electronic Energy | -4563.12178140 | Eh |
| One Electron Energy | -7863.12547554 | Eh |
| Two Electron Energy | 3300.00369414 | Eh |
| Potential Energy | -3911.00351913 | Eh |
| Kinetic Energy | 1952.55356065 | Eh |
| Virial Ratio | 2.00301984 | |
| Dispersion correction | -0.025067701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.44837 | 16.46349 | 0.01512 |
| y | -17.36585 | 16.00802 | -1.35783 |
| z | 10.62019 | -9.23918 | 1.38101 |
| μ [Debye] | 4.92291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44995848 | Eh |
| Final Single Point Energy | -1958.47502618 | |
| CPCM Dielectric | -0.02557753 | Eh |
| Nuclear Repulsion | 2604.67182292 | Eh |
| Dispersion correction | -0.025067701 | Eh |
Report data
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