Pentyl | C5H11 | 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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing Time0:02:00 (hh:mm:ss)
Error recordedUnsupported angle value encountered: 1.66deg (C3-C4-H8). This often indicates there is an error in the submitted structure.

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A8OY
FormulaC5H11
IUPAC InChI Key
OFBQJSOFQDEBGM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
IUPAC Name
Pentane
Common NamePentyl
Canonical SMILES (Daylight)
CCCCC
Number of atoms16
Net Charge-1
Forcefieldmultiple
Molecule ID287796
ChemSpider ID109782
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

ATB Pipeline Setting

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