Fixed parameters |
|
|
|
|
|
εin |
|
4 |
9 |
12 |
24 |
A |
|
10 |
5 |
10 |
4.19 |
|
H |
|
|
|
|
|
[H] |
all H |
0.83 |
0.65 |
0.55 |
0.52 |
|
C |
|
|
|
|
|
[CX4] |
alkanes |
0.78 |
0.79 |
0.67 |
0.62 |
[c,CX2,CX3] |
aromatic, sp, sp2
|
1.25 |
1.02 |
0.87 |
0.78 |
|
N |
|
|
|
|
|
[n,NX1,NX3,$(Nc),$(NN)] |
aromatic, nitriles, sp3, aniline, hydrazine, |
1.09 |
0.89 |
0.76 |
0.69 |
0.74a
|
[$(N[C,S]=*)] |
amides, amidines, sulfonamides |
0.89 |
0.77 |
0.64 |
0.58 |
[$(N=C)] |
imine, amidine |
1.07 |
0.93 |
0.81 |
0.76 |
[$([#7]~[OX1])] |
N-oxides, nitro |
0.00 |
0.79 |
0.68 |
0.59 |
|
O |
|
|
|
|
|
[$([OX2]([H])[#6,#7]),o,$([OD2]([CX4,c])[CX4]), $(O=[c,C,S])] |
alcohols, furan, hydroxamic acids, ethers, ketones, aldehydes, amides, sulfones |
0.88 |
0.73 |
0.63 |
0.60 |
[$(OC=[O,N])] |
Esters, carboxylic acids |
0.68 |
0.55 |
0.46 |
0.46 |
[$([OX1]~[#7])] |
N-oxide, nitro |
1.08 |
0.89 |
0.77 |
0.74 |
|
Others |
|
|
|
|
|
[S,s] |
All sulfur atoms |
1.44 |
1.22 |
1.06 |
1.01 |
[F] |
|
0.77 |
0.62 |
0.53 |
0.51 |
[Cl] |
|
1.30 |
1.09 |
0.95 |
0.91 |
[Br] |
|
1.47 |
1.24 |
1.07 |
1.03 |
|
Water |
Special fit |
|
|
|
|
[$([OX2]([H])[H]] |
|
0.93 |
0.86 |
076 |
0.75 |
[$([H][OX2][H])] |
|
0.64 |
0.45 |
0.36 |
0.31 |
|
Charged atoms |
|
|
|
|
|
[$([#1][#7+]),$([#1][#7][#6]=[#7+][#1]), $([#1][#7][#6]=[#7+]),$([#1][n+]~c~n), $([#1]n~c~[n+])] |
proton in guanidiniums, amidiniums, ammoniums, pyridiniums |
0.44 |
0.43 |
0.37 |
0.01 |
[$([O-]C=O),$(O=C[O-])] |
O in carboxylates |
1.20 |
1.02 |
0.88 |
0.85 |
[$([NX4+]),$([#7+]=C-N),$(N-C=[N+]))] |
N in ammoniums, guanidiniums, |
0.00 |
0.34 |
0.39 |
0.52 |
[$([n+]~c~n),$([n]~c~[n+])] |
amidiniums, N in imidazoliums |
0.00 |
0.00 |
0.00 |
0.42 |