GENERAL INFO
| Title: | Permethrin_trans_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417891 |
| 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 | 1.721118 |
| Cl2 | C13 | 1.723345 |
| O3 | C14 | 1.428637 |
| O3 | C12 | 1.332785 |
| O4 | C12 | 1.206624 |
| O5 | C18 | 1.367927 |
| O5 | C21 | 1.368336 |
| C6 | C7 | 1.501970 |
| C6 | C10 | 1.508981 |
| C6 | C8 | 1.515039 |
| C6 | C9 | 1.509176 |
| C7 | H27 | 1.083963 |
| C7 | C8 | 1.517032 |
| C7 | C11 | 1.468315 |
| C8 | H28 | 1.084518 |
| C8 | C12 | 1.477894 |
| C9 | H30 | 1.091540 |
| C9 | H29 | 1.091268 |
| C9 | H31 | 1.089270 |
| C10 | H33 | 1.091372 |
| C10 | H32 | 1.090969 |
| C10 | H34 | 1.086819 |
| C11 | H35 | 1.083573 |
| C11 | C13 | 1.326928 |
| C14 | C15 | 1.503655 |
| C14 | H37 | 1.089618 |
| C14 | H36 | 1.091151 |
| C15 | C16 | 1.390097 |
| C15 | C17 | 1.390452 |
| C16 | C18 | 1.388485 |
| C16 | H38 | 1.083863 |
| C17 | H39 | 1.083289 |
| C17 | C19 | 1.386994 |
| C18 | C20 | 1.387758 |
| C19 | H40 | 1.082524 |
| C19 | C20 | 1.386544 |
| C20 | H41 | 1.082932 |
| C21 | C22 | 1.391022 |
| C21 | C23 | 1.389040 |
| C22 | H42 | 1.083202 |
| C22 | C24 | 1.387251 |
| C23 | H43 | 1.083592 |
| C23 | C25 | 1.387737 |
| C24 | C26 | 1.388468 |
| C24 | H44 | 1.081803 |
| C25 | C26 | 1.388622 |
| C25 | H45 | 1.082709 |
| C26 | H46 | 1.082228 |
Solvation input
| CPCM Dielectric | -0.02544258Eh |
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 | -1958.45027258 | Eh |
| Nuclear Repulsion | 2605.69853312 | Eh |
| Electronic Energy | -4564.14880570 | Eh |
| One Electron Energy | -7865.20310585 | Eh |
| Two Electron Energy | 3301.05430015 | Eh |
| Potential Energy | -3911.00681735 | Eh |
| Kinetic Energy | 1952.55654477 | Eh |
| Virial Ratio | 2.00301847 | |
| Dispersion correction | -0.025272752 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.63790 | 17.52517 | -0.11273 |
| y | -15.98224 | 14.65140 | -1.33084 |
| z | 9.89590 | -8.56423 | 1.33167 |
| μ [Debye] | 4.79396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45027258 | Eh |
| Final Single Point Energy | -1958.47554533 | |
| CPCM Dielectric | -0.02544258 | Eh |
| Nuclear Repulsion | 2605.69853312 | Eh |
| Dispersion correction | -0.025272752 | Eh |
Report data
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