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QuantumChemistry

  

MolecularGeometry

  

 returns the geometry of a molecule

  

 

Calling Sequence

Parameters

Description

References
Examples

Calling Sequence

MolecularGeometry(molecule)

Parameters

molecule

-

string; name or symbol of a molecule or structure

Description

• 

MolecularGeometry(molecule) returns the geometry of a molecule.

• 

The molecule can be a name or CID number.

• 

MolecularGeometry returns the molecular geometry as a Maple list of lists in the standard molecular geometry format of the QuantumChemistry package.  

• 

The standard geometry format of the QuantumChemistry package is a Maple list of lists which each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates.  

• 

Geometries and structures are retrieved from a web database.  A connection to the internet is required.  Currently, the procedure has access to over 96 million molecules contained in the PubChem database.  

References

Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. doi:10.1093/nar/gky1033.

Examples

withQuantumChemistry:

Retrieve the geometry of hydrogen fluoride

mol hydrogenfluoride;

molhydrogenfluoride

(1)

geom MolecularGeometrymol;

geomF,0,0,0,H,0.43580000,−0.14770000,−0.81880000

(2)

Retrieve the geometry of benzene

mol benzene;

molbenzene

(3)

geom MolecularGeometrymol;

geomC,−1.21310000,−0.68840000,0,C,−1.20280000,0.70640000,0.00010000,C,−0.01030000,−1.39480000,0,C,0.01040000,1.39480000,−0.00010000,C,1.20280000,−0.70630000,0,C,1.21310000,0.68840000,0,H,−2.15770000,−1.22440000,0,H,−2.13930000,1.25640000,0.00010000,H,−0.01840000,−2.48090000,−0.00010000,H,0.01840000,2.48080000,0,H,2.13940000,−1.25630000,0.00010000,H,2.15770000,1.22450000,0

(4)

Retrieve the geometry of aspirin

mol aspirin;

molaspirin

(5)

geom MolecularGeometrymol;

geomO,1.23330000,0.55400000,0.77920000,O,−0.69520000,−2.71480000,−0.75020000,O,0.79580000,−2.18430000,0.86850000,O,1.78130000,0.81050000,−1.48210000,C,−0.08570000,0.60880000,0.44030000,C,−0.79270000,−0.55150000,0.12440000,C,−0.72880000,1.84640000,0.41330000,C,−2.14260000,−0.47410000,−0.21840000,C,−2.07870000,1.92380000,0.07060000,C,−2.78550000,0.76360000,−0.24530000,C,−0.14090000,−1.85360000,0.14770000,C,2.10940000,0.67150000,−0.31130000,C,3.53050000,0.59960000,0.16350000,H,−0.18510000,2.75450000,0.65930000,H,−2.72470000,−1.36050000,−0.45640000,H,−2.57970000,2.88720000,0.05060000,H,−3.83740000,0.82380000,−0.50900000,H,3.72900000,1.41840000,0.85930000,H,4.20450000,0.69690000,−0.69240000,H,3.71050000,−0.36590000,0.64260000,H,−0.25550000,−3.59160000,−0.73370000

(6)

See Also

MolecularData