GENERAL INFO
| Title: | Permethrin_trans_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461372 |
| 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 | 1.721527 |
| Cl2 | C13 | 1.723570 |
| O3 | C14 | 1.426344 |
| O3 | C12 | 1.333842 |
| O4 | C12 | 1.206496 |
| O5 | C18 | 1.367891 |
| O5 | C21 | 1.367853 |
| C6 | C8 | 1.513542 |
| C6 | C7 | 1.501134 |
| C6 | C10 | 1.508737 |
| C6 | C9 | 1.510354 |
| C7 | C8 | 1.520448 |
| C7 | H27 | 1.084210 |
| C7 | C11 | 1.467474 |
| C8 | H28 | 1.084141 |
| C8 | C12 | 1.476581 |
| C9 | H29 | 1.089301 |
| C9 | H31 | 1.091541 |
| C9 | H30 | 1.091797 |
| C10 | H34 | 1.086567 |
| C10 | H32 | 1.091654 |
| C10 | H33 | 1.091513 |
| C11 | H35 | 1.083660 |
| C11 | C13 | 1.326987 |
| C14 | H36 | 1.090683 |
| C14 | C15 | 1.503411 |
| C14 | H37 | 1.091487 |
| C15 | C16 | 1.390361 |
| C15 | C17 | 1.390383 |
| C16 | H38 | 1.083538 |
| C16 | C18 | 1.388386 |
| C17 | H39 | 1.083104 |
| C17 | C19 | 1.386781 |
| C18 | C20 | 1.386707 |
| C19 | H40 | 1.082158 |
| C19 | C20 | 1.386553 |
| C20 | H41 | 1.082622 |
| C21 | C22 | 1.387845 |
| C21 | C23 | 1.390280 |
| C22 | C24 | 1.387779 |
| C22 | H42 | 1.082876 |
| C23 | C25 | 1.387536 |
| C23 | H43 | 1.083141 |
| C24 | H44 | 1.082495 |
| C24 | C26 | 1.387930 |
| C25 | C26 | 1.388684 |
| C25 | H45 | 1.082442 |
| C26 | H46 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.02577339Eh |
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 | -1958.44959965 | Eh |
| Nuclear Repulsion | 2522.18756712 | Eh |
| Electronic Energy | -4480.63716678 | Eh |
| One Electron Energy | -7697.80281549 | Eh |
| Two Electron Energy | 3217.16564871 | Eh |
| Potential Energy | -3911.01856408 | Eh |
| Kinetic Energy | 1952.56896443 | Eh |
| Virial Ratio | 2.00301174 | |
| Dispersion correction | -0.024302238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.68058 | 17.88081 | 0.20023 |
| y | 26.88802 | -25.73022 | 1.15780 |
| z | 16.50062 | -16.69965 | -0.19903 |
| μ [Debye] | 3.02913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44959965 | Eh |
| Final Single Point Energy | -1958.47390189 | |
| CPCM Dielectric | -0.02577339 | Eh |
| Nuclear Repulsion | 2522.18756712 | Eh |
| Dispersion correction | -0.024302238 | Eh |
Report data
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