GENERAL INFO
| Title: | Permethrin_trans_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461337 |
| 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 | 1.721558 |
| Cl2 | C13 | 1.723629 |
| O3 | C14 | 1.427179 |
| O3 | C12 | 1.332606 |
| O4 | C12 | 1.206326 |
| O5 | C18 | 1.366612 |
| O5 | C21 | 1.367142 |
| C6 | C9 | 1.509570 |
| C6 | C10 | 1.508557 |
| C6 | C7 | 1.502663 |
| C6 | C8 | 1.514431 |
| C7 | H27 | 1.084018 |
| C7 | C8 | 1.515858 |
| C7 | C11 | 1.467436 |
| C8 | C12 | 1.477541 |
| C8 | H28 | 1.084402 |
| C9 | H29 | 1.089313 |
| C9 | H30 | 1.091469 |
| C9 | H31 | 1.091645 |
| C10 | H32 | 1.091936 |
| C10 | H33 | 1.087722 |
| C10 | H34 | 1.091611 |
| C11 | C13 | 1.327092 |
| C11 | H35 | 1.083532 |
| C14 | H36 | 1.091831 |
| C14 | H37 | 1.090602 |
| C14 | C15 | 1.504245 |
| C15 | C16 | 1.388606 |
| C15 | C17 | 1.392565 |
| C16 | C18 | 1.390211 |
| C16 | H38 | 1.083895 |
| C17 | H39 | 1.082609 |
| C17 | C19 | 1.385922 |
| C18 | C20 | 1.386298 |
| C19 | C20 | 1.386991 |
| C19 | H40 | 1.082322 |
| C20 | H41 | 1.082746 |
| C21 | C23 | 1.388327 |
| C21 | C22 | 1.389739 |
| C22 | C24 | 1.387614 |
| C22 | H42 | 1.082679 |
| C23 | C25 | 1.387121 |
| C23 | H43 | 1.082745 |
| C24 | C26 | 1.387920 |
| C24 | H44 | 1.082464 |
| C25 | C26 | 1.387566 |
| C25 | H45 | 1.082428 |
| C26 | H46 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.02691481Eh |
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 | -1958.45022461 | Eh |
| Nuclear Repulsion | 2419.83096253 | Eh |
| Electronic Energy | -4378.28118714 | Eh |
| One Electron Energy | -7493.64150938 | Eh |
| Two Electron Energy | 3115.36032223 | Eh |
| Potential Energy | -3911.01906540 | Eh |
| Kinetic Energy | 1952.56884079 | Eh |
| Virial Ratio | 2.00301213 | |
| Dispersion correction | -0.021385248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.70788 | 27.92437 | -1.78351 |
| y | 6.53206 | -7.80910 | -1.27704 |
| z | -20.41505 | 19.84106 | -0.57400 |
| μ [Debye] | 5.76333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45022461 | Eh |
| Final Single Point Energy | -1958.47160986 | |
| CPCM Dielectric | -0.02691481 | Eh |
| Nuclear Repulsion | 2419.83096253 | Eh |
| Dispersion correction | -0.021385248 | Eh |
Report data
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