Boricacid | BH3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UT3S
FormulaBH3O3
IUPAC InChI Key
KGBXLFKZBHKPEV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/BH3O3/c2-1(3)4/h2-4H
IUPAC Name
Boric acid
Common NameBoricacid
Canonical SMILES (Daylight)
OB(O)O
Number of atoms7
Net Charge0
Forcefieldmultiple
Molecule ID1249865
ChemSpider ID7346
ChEMBL ID 42403
PDB hetId BO3
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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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 StateCompleted
Total Processing Time0:24:08 (hh:mm:ss)

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