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Started by Murakami Akinori
Wed, 19 Aug 1992 07:38
Dipole moment of MOPAC6
Author: Murakami Akinori
Date: Wed, 19 Aug 1992 07:38
Date: Wed, 19 Aug 1992 07:38
239 lines
14974 bytes
14974 bytes
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Date: Mon, 17 Aug 92 10:45:16-1795
From: Dr. James Stewart <jstewart@fai.fai.com>
Message-Id: <9208171745.AA22075@fai.fai.com>
To: chemistry@osc.edu
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Sender: chemistry-request@u-tokyo.ac.jp
DIPOLES IN SEMIEMPIRICAL METHODS
As far as I know, there have not been any comprehensive
surveys of how well semiempirical methods reproduce dipole
moments. However, the following data might prove useful:
DIPOLE MOMENTS
Type of Compound ERROR
PM3 MNDO AM1
Unsigned signed Unsigned Signed Unsigned Signed
HN 1 0.080 0.080 0.280 0.280 0.380 0.380
HO 1 0.110 -0.110 0.070 -0.070 0.010 0.010
CH 10 0.147 -0.073 0.240 -0.178 0.150 -0.066
CO 1 0.080 0.080 0.090 0.090 0.050 -0.050
CHO 19 0.213 -0.144 0.226 -0.151 0.149 -0.027
CHN 17 0.390 -0.106 0.498 -0.401 0.430 -0.266
CHNO 2 0.515 -0.515 1 0.670 -0.670 1 0.270 -0.270
CS 1 0.740 0.740 0.230 -0.230 1.560 1.560
CHS 6 0.432 0.432 0.070 0.027 0.193 0.130
CSO 1 0.330 -0.330 0.320 -0.320 0.030 -0.030
CHSO 1 0.520 0.520 0.680 0.680 0.000 0.000
CHNS 1 0.610 -0.610 1.020 -1.020 1.360 -1.360
CHF 11 0.210 -0.017 0.410 0.375 0.185 0.063
CHOF 2 0.385 0.055 0.280 0.280 0.480 0.070
CNF 2 0.740 -0.740 1.090 -1.090 1.095 -1.095
COF 2 0.085 0.035 0.210 -0.210 0.180 0.180
CHCl 1 0.300 -0.300 0.340 0.340 0.170 -0.170
CHBr 8 0.223 -0.148 0.258 -0.150 0.290 -0.148
CHOBr 1 0.520 0.520 0.020 0.020 0.160 0.160
CFBr 2 0.185 0.065 0.350 0.350 0.215 0.155
CHI 5 0.374 -0.374 0 0.000 0.000 0 0.000 0.000
CFI 1 0.210 -0.210 0 0.000 0.000 0 0.000 0.000
CBeH 1 0.240 -0.240 1 0.070 -0.070 0 0.000 0.000
CHSi 4 0.323 -0.323 0.438 -0.438 0.245 -0.245
CHSiS 1 0.610 0.610 1.090 1.090 0.660 0.660
CHSiN 1 0.200 -0.200 0.200 -0.200 0.010 0.010
CGeH 4 0.335 -0.105 0.613 -0.207 0.473 -0.348
CGeHO 3 0.250 0.097 0.577 -0.577 0.450 -0.183
CGeHN 1 0.300 -0.300 1.800 -1.800 0.860 -0.860
CGeHF 1 0.950 -0.950 0.680 -0.680 0.820 -0.820
CGeHCl 3 0.083 0.083 0.763 0.763 0.213 -0.213
CGeHBr 2 1.020 1.020 1.135 1.135 0.275 0.005
CSnH 3 0.183 -0.183 0.227 -0.227 0.367 -0.367
CSnHCl 2 0.480 0.040 0.260 -0.220 0.595 -0.595
CSnHBr 1 1.690 1.690 0.300 -0.300 0.440 -0.440
CSnHI 1 1.290 1.290 0 0.000 0.000 0 0.000 0.000
CPbHCl 1 0.030 0.030 0 0.000 0.000 0 0.000 0.000
CHP 3 0.080 -0.040 0.610 0.610 0.603 0.603
CHPF 1 0.060 -0.060 0.740 0.740 0.060 -0.060
CAsH 1 0.390 -0.390 0 0.000 0.000 0 0.000 0.000
CAsHCl 2 0.330 0.330 0 0.000 0.000 0 0.000 0.000
CZnH 4 0.150 -0.050 0.220 0.025 0.180 -0.020
CHgHN 1 0.620 -0.620 0 0.000 0.000 0 0.000 0.000
CHgHCl 2 0.155 0.045 0 0.000 0.000 0 0.000 0.000
CHgHBr 2 0.445 0.445 0 0.000 0.000 0 0.000 0.000
CHgHI 2 0.845 0.605 0 0.000 0.000 0 0.000 0.000
CSeH 3 0.627 0.627 0 0.000 0.000 0 0.000 0.000
CSeS 1 1.260 1.260 0 0.000 0.000 0 0.000 0.000
O 1 1.180 1.180 0.650 0.650 0.670 0.670
HNO 3 0.177 0.077 0.390 0.390 0.290 0.290
NO 1 0.090 0.090 0.590 0.590 0.470 0.470
HS 1 0.800 0.800 0.510 0.510 0.890 0.890
SO 1 2.060 2.060 2.150 2.150 2.720 2.720
HF 1 0.430 -0.430 0.160 0.160 0.090 -0.090
HOF 1 0.550 -0.550 0.420 -0.420 0.630 -0.630
NOF 2 0.985 -0.565 0.745 -0.555 0.890 -0.540
OF 1 0.080 0.080 0.020 0.020 0.190 -0.190
NF 2 0.245 0.245 0.090 -0.090 0.350 0.150
HCl 1 0.260 0.260 0.360 0.360 0.260 0.260
OCl 1 2.440 2.440 0.090 0.090 0.640 0.640
FCl 1 0.540 0.540 0.590 0.590 0.030 0.030
SCl 1 0.230 0.230 0.620 0.620 0.330 -0.330
HBr 1 0.430 0.430 0.230 0.230 0.550 0.550
OBr 1 1.710 1.710 0.380 0.380 0.750 0.750
FBr 1 0.830 0.830 0.680 0.680 0.040 0.040
ClBr 1 0.460 -0.460 0.230 0.230 0.070 -0.070
HI 1 0.530 0.530 0 0.000 0.000 0 0.000 0.000
BrI 1 0.200 -0.200 0 0.000 0.000 0 0.000 0.000
AlF 1 1.760 1.760 1.220 -1.220 0.530 -0.530
GaF 1 1.350 1.350 0 0.000 0.000 0 0.000 0.000
InF 1 1.320 -1.320 0 0.000 0.000 0 0.000 0.000
InCl 1 0.120 0.120 0 0.000 0.000 0 0.000 0.000
TlCl 1 0.330 0.330 0 0.000 0.000 0 0.000 0.000
TlBr 1 0.410 0.410 0 0.000 0.000 0 0.000 0.000
TlI 1 0.300 0.300 0 0.000 0.000 0 0.000 0.000
HSiF 2 0.190 0.060 1.110 1.110 0.160 0.160
HSiCl 2 1.520 1.520 2.075 2.075 0.570 0.570
HSiBr 1 1.660 1.660 1.900 1.900 0.380 0.380
GeO 1 0.210 -0.210 0.240 0.240 0.660 -0.660
GeHN 1 0.030 -0.030 0.740 -0.740 0.710 -0.710
GeS 1 1.520 -1.520 3.480 3.480 2.250 2.250
GeHF 1 0.320 -0.320 0.720 -0.720 0.400 -0.400
GeF 1 0.900 -0.900 1.970 1.970 0.540 0.540
GeHCl 1 0.190 0.190 1.490 1.490 0.380 0.380
GeHBr 1 1.220 1.220 1.940 1.940 0.610 0.610
GeHI 1 0.780 0.780 0 0.000 0.000 0 0.000 0.000
SnO 1 1.380 -1.380 1.370 -1.370 0.040 0.040
SnS 1 0.430 -0.430 0.090 -0.090 2.540 2.540
PbO 1 0.870 -0.870 0 0.000 0.000 0 0.000 0.000
PbS 1 0.650 -0.650 0 0.000 0.000 0 0.000 0.000
HP 2 0.935 0.935 0.845 -0.075 1.295 0.415
PF 1 1.220 1.220 1.410 1.410 0.630 0.630
POF 1 0.270 0.270 0.560 -0.560 0.880 0.880
AsH 1 0.540 0.540 0 0.000 0.000 0 0.000 0.000
AsCl 1 0.270 -0.270 0 0.000 0.000 0 0.000 0.000
AsBr 1 0.240 0.240 0 0.000 0.000 0 0.000 0.000
AsI 1 0.080 -0.080 0 0.000 0.000 0 0.000 0.000
HgCl 1 1.220 -1.220 0 0.000 0.000 0 0.000 0.000
HgBr 1 0.950 -0.950 0 0.000 0.000 0 0.000 0.000
SbH 1 0.430 0.430 0 0.000 0.000 0 0.000 0.000
SeH 2 0.760 0.760 0 0.000 0.000 0 0.000 0.000
SeO 2 0.590 0.320 0 0.000 0.000 0 0.000 0.000
SeF 1 0.250 -0.250 0 0.000 0.000 0 0.000 0.000
SeOF 1 0.860 0.860 0 0.000 0.000 0 0.000 0.000
GeSe 1 0.020 -0.020 0 0.000 0.000 0 0.000 0.000
PbSe 1 0.310 -0.310 0 0.000 0.000 0 0.000 0.000
GeTe 1 0.060 0.060 0 0.000 0.000 0 0.000 0.000
SnTe 1 0.580 0.580 0 0.000 0.000 0 0.000 0.000
PbTe 1 0.040 -0.040 0 0.000 0.000 0 0.000 0.000
Totals: 217 0.442 165 0.513 164 0.393
AVERAGES BY ELEMENT
Element No. PM3 No. MNDO No. AM1
H 161 0.4 ( 0.1) [ 0.5] 134 0.5 ( 0.0) [ 0.7] 133 0.3 (-0.1) [ 0.4]
Be 1 0.2 (-0.2) [ 0.2] 1 0.1 (-0.1) [ 0.1]
C 145 0.3 ( 0.0) [ 0.5] 122 0.4 (-0.1) [ 0.5] 121 0.3 (-0.1) [ 0.4]
N 35 0.4 (-0.2) [ 0.5] 33 0.6 (-0.4) [ 0.8] 33 0.5 (-0.3) [ 0.6]
O 52 0.5 ( 0.1) [ 0.7] 47 0.4 (-0.1) [ 0.6] 47 0.3 ( 0.1) [ 0.6]
F 42 0.5 ( 0.0) [ 0.6] 37 0.6 ( 0.2) [ 0.7] 37 0.4 ( 0.0) [ 0.5]
Al 1 1.8 ( 1.8) [ 1.8] 1 1.2 (-1.2) [ 1.2] 1 0.5 (-0.5) [ 0.5]
Si 11 0.7 ( 0.4) [ 0.9] 11 1.0 ( 0.7) [ 1.3] 11 0.3 ( 0.1) [ 0.4]
P 8 0.5 ( 0.4) [ 0.7] 8 0.8 ( 0.4) [ 0.8] 8 0.7 ( 0.5) [ 0.9]
S 18 0.7 ( 0.3) [ 0.8] 16 0.7 ( 0.4) [ 1.1] 16 0.8 ( 0.6) [ 1.2]
Cl 23 0.5 ( 0.3) [ 0.8] 14 0.8 ( 0.7) [ 1.0] 14 0.3 ( 0.0) [ 0.4]
Zn 4 0.2 (-0.1) [ 0.2] 4 0.2 ( 0.0) [ 0.3] 4 0.2 ( 0.0) [ 0.2]
Ga 1 1.4 ( 1.4) [ 1.4]
Ge 24 0.5 ( 0.0) [ 0.6] 21 1.0 ( 0.3) [ 1.3] 21 0.6 (-0.1) [ 0.7]
As 7 0.3 ( 0.1) [ 0.3]
Se 12 0.6 ( 0.5) [ 0.7]
Br 26 0.6 ( 0.3) [ 0.8] 20 0.5 ( 0.3) [ 0.8] 20 0.3 ( 0.1) [ 0.4]
In 2 0.7 (-0.6) [ 0.9]
Sn 10 0.7 ( 0.1) [ 0.9] 8 0.4 (-0.4) [ 0.5] 8 0.7 ( 0.0) [ 1.0]
Sb 1 0.4 ( 0.4) [ 0.4]
Te 3 0.2 ( 0.2) [ 0.3]
I 14 0.5 ( 0.1) [ 0.7]
Hg 9 0.6 (-0.1) [ 0.8]
Tl 3 0.3 ( 0.3) [ 0.3]
Pb 5 0.4 (-0.4) [ 0.5]
Totals: 618 0.4 ( 0.1) [ 0.6] 477 0.5 ( 0.0) [ 0.7] 474 0.4 ( 0.0) [ 0.6]
AFTER ELIMINATING DOUBLE COUNTING
Totals: 217 0.4 ( 0.1) [ 0.6] 165 0.5 ( 0.1) [ 0.7] 164 0.4 ( 0.0) [ 0.6]
(signed average), [root mean square]
To read this table, the first part deals with types of molecule, thus the first
entry, NH, means `compounds of N and H only', in other words, ammonia.
The integers refer to the number of compounds in each class. Where MNDO and
AM1 have the same number of compounds as PM3, the integer is dropped.
The only parameterization being done nowadays is by Prof Dewar's group,
now Prof Holder's group, by Prof Thiel, and by myself. Prof Dewar has developed
SAM1, which gives the following statistics:
SAM1 AM1 PM3
Hydrocarbons: 11 0.11 0.14 0.14
CHNO molecules 41 0.25 0.27 0.27
Halogen compounds 69 0.46 0.35 0.43
Results are mean unsigned error
Prof Thiel is developing MNDO-d, which is a very large improvement over PM3.
I was working on improving PM3, until hearing about Prof Thiel's work.
Work on PMx has now stopped.
My gut feeling is that Prof Thiel's work is so good that even if I had developed
PM4, the results would still have been far inferior to those of MNDO-d.
NONE of the semiempirical methods are good at predicting dipole moments.
No one method is much better than the others. Users should chose a method
based on the results in the tables.
Many people have said that the charges in PM3, particularly on nitrogen,
are questionable. To quote a recent report: "The errors were reduced in
PM3 only at the expense of more serious problems, in particular incorrect
charge distributions." The definition of charge is highly ambiguous,
nevertheless the bulk of the evidence is that charges on N in PM3 should
not be trusted.
J.J.P. Stewart
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