1,3-Bis(trifluoromethyl)benzene | C8H4F6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S004
FormulaC8H4F6
IUPAC InChI Key
SJBBXFLOLUTGCW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
IUPAC Name
1,3-BIS(TRIFLUOROMETHYL)BENZENE
Common Name1,3-Bis(trifluoromethyl)benzene
Canonical SMILES (Daylight)
FC(c1cccc(c1)C(F)(F)F)(F)F
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID1629
ChemSpider ID21111807
Visibility Public
Molecule Tags ATB3.0 validation Marenich et al. Mobley et al. phenyl SAMPL0 trifluoro

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time5:56:21 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result 6.8 +/- 1.1 kJ.mol-1
Experimental Solvent water
Experimental Value 4.5 +/- 0.8 kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

Update Solvation Free Energy Computation

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use