Geometry & MOs

Info

ID:

2974

PubChem CID:

8978

Reduced:

CuN8H16C32 (1)

Stoich.:

AB8C16D32 (1)

Weight, g/mol:

575.07939

ΔHf, kcal/mol:

304.74

Dipole, Da:

0.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.285160

Charge, e:

 0

Chem-info

IUPAC name:

copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]

DOS

IR

Vibrations