Stearicacid | C18H36O2 | MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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.
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Data

Current Processing StateTemplate
Total Processing Time0:29:07 (hh:mm:ss)
Error recordedSemi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: Can't locate EQUILIBRIUM GEOMETRY (qm0|qm1), can't locate BOND ORDER AND VALENCE (qm2)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PQRF
FormulaC18H36O2
IUPAC InChI Key
QIQXTHQIDYTFRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
IUPAC Name
Octadecanoic acid
Common NameStearicacid
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID36640
ChemSpider ID5091
ChEMBL ID 46403
PDB hetId STE
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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