Water | H2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I5CM
FormulaH2O
IUPAC InChI Key
XLYOFNOQVPJJNP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/H2O/h1H2
IUPAC Name
oxidane
Common NameWater
Canonical SMILES (Daylight)
O
Number of atoms3
Net Charge0
Forcefieldmultiple
Molecule ID309834
ChemSpider ID937
Visibility Public
Molecule Tags

Force Field Parameters

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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Topology History

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) 1000 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 Time3 days, 6:41:13 (hh:mm:ss)

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

Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
19977 HO oxidane 2 -1 ATB
308054 H2O oxidane 3 0 ATB
17117 H2O oxidane 3 0 ATB ΔGHyd
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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