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3.3 Atomic Properties

property/descriptor

stored under the keyword

unit

further information

effective atom polarizability

/APOLARIZ

Å3

4.7

-charge

/QPI

electron units

4.4

-charge

/QSIG

electron units

4.3

total charge

/QTOT

electron units

4.5

-electronegativity

/ENPI

eV

4.4

-electronegativity

/ENSIG

eV

4.3

lone pair electronegativity

/ENLP

eV

4.4

size of the smallest ring the atom belongs to

/ARINGSIZ

No.

-

atom can form a cation on heterolytic bond cleavage

/B1D0

FLAG

-

atom can form an anion on heterolytic bond cleavage

/B1D2

FLAG

-

atom can be a center for an alpha elimination

/B2D2

FLAG

-

atom can accept another bond

/M1D0

FLAG

-

atom can accept another bond by using two free electrons

/M1D2

FLAG

-

donor atom which can form two new bonds

/M2D2

FLAG

-

atom can accept another bond by using one free electron

/M1D1

FLAG

-

Atom can accept one electron

/B1D1

FLAG

-

Atom belongs to an aromatic ring

/AAROMATI

FLAG

-

Formal charge

/ACHARGE

electron units

-

Atom belongs to a p-system

/APICENTE

FLAG

-

Atomic number

/ATOMICID

No.

-

Number of free electrons

/FREEEL

No.

-

IUPAC group number

/GROUP

No.

-

Number of neighbor atoms

/NEICHBOR

No.

-

Number of nonhydrogen neighbor atoms

/NONHNEIG

No.

-

Atom has one lone electron

/ARADICAL

FLAG

-

Atom hash group

/AHASHGRP

No.

ref(1)

Table 3. All atomic descriptors

ref(1): W.-D. Ihlenfeldt, J. Gasteiger, J. Comput. Chem, 8, 793-813 (1994)

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