GENERAL INFO
| Title: | Permethrin_trans_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461302 |
| 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 | 1.721042 |
| Cl2 | C13 | 1.723220 |
| O3 | C14 | 1.426748 |
| O3 | C12 | 1.333208 |
| O4 | C12 | 1.206532 |
| O5 | C21 | 1.367259 |
| O5 | C18 | 1.364721 |
| C6 | C9 | 1.510493 |
| C6 | C10 | 1.509049 |
| C6 | C8 | 1.511960 |
| C6 | C7 | 1.500266 |
| C7 | C8 | 1.522394 |
| C7 | H27 | 1.084077 |
| C7 | C11 | 1.466400 |
| C8 | H28 | 1.084164 |
| C8 | C12 | 1.476037 |
| C9 | H30 | 1.089371 |
| C9 | H29 | 1.091523 |
| C9 | H31 | 1.091379 |
| C10 | H34 | 1.091438 |
| C10 | H32 | 1.091665 |
| C10 | H33 | 1.086886 |
| C11 | H35 | 1.083509 |
| C11 | C13 | 1.327116 |
| C14 | H36 | 1.092192 |
| C14 | C15 | 1.503721 |
| C14 | H37 | 1.090581 |
| C15 | C17 | 1.391955 |
| C15 | C16 | 1.387773 |
| C16 | H38 | 1.083993 |
| C16 | C18 | 1.388164 |
| C17 | C19 | 1.386659 |
| C17 | H39 | 1.082733 |
| C18 | C20 | 1.388534 |
| C19 | H40 | 1.082326 |
| C19 | C20 | 1.387801 |
| C20 | H41 | 1.082600 |
| C21 | C23 | 1.388081 |
| C21 | C22 | 1.389793 |
| C22 | C24 | 1.387778 |
| C22 | H42 | 1.082973 |
| C23 | H43 | 1.082931 |
| C23 | C25 | 1.387200 |
| C24 | H44 | 1.082426 |
| C24 | C26 | 1.388529 |
| C25 | C26 | 1.387984 |
| C25 | H45 | 1.082428 |
| C26 | H46 | 1.082045 |
Solvation input
| CPCM Dielectric | -0.02618514Eh |
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 | -1958.44959793 | Eh |
| Nuclear Repulsion | 2445.30027837 | Eh |
| Electronic Energy | -4403.74987630 | Eh |
| One Electron Energy | -7544.71559526 | Eh |
| Two Electron Energy | 3140.96571897 | Eh |
| Potential Energy | -3911.02259325 | Eh |
| Kinetic Energy | 1952.57299533 | Eh |
| Virial Ratio | 2.00300967 | |
| Dispersion correction | -0.021482349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.26622 | 19.73305 | -0.53317 |
| y | 2.02961 | -3.20740 | -1.17778 |
| z | -17.19783 | 17.33667 | 0.13884 |
| μ [Debye] | 3.30504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44959793 | Eh |
| Final Single Point Energy | -1958.47108028 | |
| CPCM Dielectric | -0.02618514 | Eh |
| Nuclear Repulsion | 2445.30027837 | Eh |
| Dispersion correction | -0.021482349 | Eh |
Report data
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