PerfluorooctanoicAcid | C8HF15O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GPWS
FormulaC8HF15O2
IUPAC InChI Key
SNGREZUHAYWORS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
Common NamePerfluorooctanoicAcid
Canonical SMILES (Daylight)
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID569418
ChemSpider ID9180
Visibility Public
Molecule Tags

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 Time19:38:39 (hh:mm:ss)

Other conformers for this molecule (1-6 of 6)

Compare All Topologies (7)RMSD Matrix (7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
304244 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB -1.704 Compare with
419759 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB 5.050 Compare with
569419 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB 13.534 Compare with
368084 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB 11.901 Compare with
420575 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB 0.754 Compare with
572628 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB -0.146 Compare with
Previous Page Next Page

Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation 
304244 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
16161 C8F15O2 2,2,3,3,4,4,5,5,6,6, ... 25 -1 ATB
569419 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
419759 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
344935 C8F15O2 2,2,3,3,4,4,5,5,6,6, ... 25 -1 ATB
250937 C8F15O2 2,2,3,3,4,4,5,5,6,6, ... 25 -1 ATB
572628 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
420575 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
368084 C8HF15O2 2,2,3,3,4,4,5,5,6,6, ... 26 0 ATB
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation