WebMO Job Summary

199241: C2H2OCl2 chloroacetyl chloride, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C2H2Cl2O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1073.14282205 Hartree
Dipole Moment 2.2407 Debye
Server class (200304)
CPU time 30 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.8733769 0.16255835562
b 2.0160987 0.06724981387
c 1.5573708 0.05194829818

Partial Charges

Atom Symbol Charge
1 C -0.398321  
2 C 0.219518  
3 O -0.267147  
4 Cl 0.048139  
5 Cl 0.039923  
6 H 0.181051  
7 H 0.176836  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.57542
2 - 2 - -101.57306
3 - 2 - -19.18204
4 - 2 - -10.34974
5 - 2 - -10.27793
6 - 2 - -9.48912
7 - 2 - -9.48749
8 - 2 - -7.25437
9 - 2 - -7.25133
10 - 2 - -7.24372
11 - 2 - -7.2434
12 - 2 - -7.24325
13 - 2 - -7.24187
14 - 2 - -1.12677
15 - 2 - -0.90092
16 - 2 - -0.86162
17 - 2 - -0.74827
18 - 2 - -0.59148
19 - 2 - -0.5303
20 - 2 - -0.51153
21 - 2 - -0.49366
22 - 2 - -0.46438
23 - 2 - -0.43252
24 - 2 - -0.35516
25 - 2 - -0.34744
26 - 2 - -0.33876
27 - 2 - -0.32917
28 - 2 - -0.31571
29 - 0 - -0.08598
30 - 0 - -0.02174
31 - 0 - -0.00754
32 - 0 - 0.01187
33 - 0 - 0.02797
34 - 0 - 0.03937
35 - 0 - 0.04931
36 - 0 - 0.06456
37 - 0 - 0.06726
38 - 0 - 0.07691
39 - 0 - 0.08271
40 - 0 - 0.08671
41 - 0 - 0.10224
42 - 0 - 0.10956
43 - 0 - 0.11788
44 - 0 - 0.12098
45 - 0 - 0.12309
46 - 0 - 0.15058
47 - 0 - 0.17869
48 - 0 - 0.18805
49 - 0 - 0.21605
50 - 0 - 0.22064
51 - 0 - 0.2353
52 - 0 - 0.27663
53 - 0 - 0.28749
54 - 0 - 0.30408
55 - 0 - 0.3404
56 - 0 - 0.35147
57 - 0 - 0.37403
58 - 0 - 0.37583
59 - 0 - 0.39783
60 - 0 - 0.40502
61 - 0 - 0.41862
62 - 0 - 0.42112
63 - 0 - 0.44068
64 - 0 - 0.44495
65 - 0 - 0.45201
66 - 0 - 0.45698
67 - 0 - 0.46126
68 - 0 - 0.47235
69 - 0 - 0.49889
70 - 0 - 0.54015
71 - 0 - 0.55766
72 - 0 - 0.57479
73 - 0 - 0.61661
74 - 0 - 0.62311
75 - 0 - 0.65294
76 - 0 - 0.69338
77 - 0 - 0.7084
78 - 0 - 0.74348
79 - 0 - 0.74628
80 - 0 - 0.76951
81 - 0 - 0.80996
82 - 0 - 0.84243
83 - 0 - 0.86193
84 - 0 - 0.94415
85 - 0 - 1.0169
86 - 0 - 1.03622
87 - 0 - 1.07806
88 - 0 - 1.10705
89 - 0 - 1.10825
90 - 0 - 1.15531
91 - 0 - 1.17423
92 - 0 - 1.18999
93 - 0 - 1.21772
94 - 0 - 1.27104
95 - 0 - 1.37054
96 - 0 - 1.42216
97 - 0 - 1.55755
98 - 0 - 1.62431
99 - 0 - 1.66197
100 - 0 - 1.75639
101 - 0 - 1.80393
102 - 0 - 1.92548
103 - 0 - 1.99894
104 - 0 - 2.10477
105 - 0 - 2.17165
106 - 0 - 2.20791
107 - 0 - 2.23042
108 - 0 - 2.26772
109 - 0 - 2.30894
110 - 0 - 2.3257
111 - 0 - 2.33726
112 - 0 - 2.34165
113 - 0 - 2.35314
114 - 0 - 2.36839
115 - 0 - 2.39889
116 - 0 - 2.4144
117 - 0 - 2.43177
118 - 0 - 2.47803
119 - 0 - 2.48863
120 - 0 - 2.49042
121 - 0 - 2.52958
122 - 0 - 2.58589
123 - 0 - 2.63695
124 - 0 - 2.68468
125 - 0 - 2.72686
126 - 0 - 2.77877
127 - 0 - 2.84008
128 - 0 - 3.0501
129 - 0 - 3.13989
130 - 0 - 3.21572
131 - 0 - 3.27594
132 - 0 - 3.30932
133 - 0 - 3.32252
134 - 0 - 3.36493
135 - 0 - 3.39959
136 - 0 - 3.45601
137 - 0 - 3.49449
138 - 0 - 3.61301
139 - 0 - 3.72291
140 - 0 - 3.77573
141 - 0 - 4.17875
142 - 0 - 4.245
143 - 0 - 5.01975
144 - 0 - 5.14992
145 - 0 - 5.93307
146 - 0 - 6.74048
147 - 0 - 6.77678
148 - 0 - 6.97411
149 - 0 - 7.13392
150 - 0 - 7.15825
151 - 0 - 9.7238
152 - 0 - 9.79483
153 - 0 - 23.78927
154 - 0 - 23.85853
155 - 0 - 25.83047
156 - 0 - 25.88913
157 - 0 - 25.93337
158 - 0 - 26.01052
159 - 0 - 26.79374
160 - 0 - 27.09473
161 - 0 - 49.92882
162 - 0 - 215.71481
163 - 0 - 215.78774
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.44513  
2 C 0.53179  
3 O -0.48293  
4 Cl -0.06091  
5 Cl -0.01401  
6 H 0.23670  
7 H 0.23450  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998915907 - -10.155012863
2 C1 Val(2S) 1.135178626 - -0.379616247
3 C1 Ryd(3S) 0.001703004 - 0.686121703
4 C1 Ryd(4S) 0.000587349 - 0.732647758
5 C1 Ryd(5S) 0.000004946 - 23.396510178
6 C1 Val(2p) 1.004681100 - -0.198842799
7 C1 Ryd(3p) 0.003389052 - 0.483513442
8 C1 Ryd(4p) 0.000534764 - 1.083205513
9 C1 Ryd(5p) 0.000189373 - 2.278569468
10 C1 Val(2p) 1.164600313 - -0.186046537
11 C1 Ryd(3p) 0.003812413 - 0.548083405
12 C1 Ryd(4p) 0.000451840 - 1.057245878
13 C1 Ryd(5p) 0.000138439 - 2.270022684
14 C1 Val(2p) 1.114759862 - -0.193587534
15 C1 Ryd(3p) 0.001062860 - 0.463765287
16 C1 Ryd(4p) 0.000617647 - 0.990489772
17 C1 Ryd(5p) 0.000109878 - 2.251250885
18 C1 Ryd(3d) 0.002235046 - 1.038295348
19 C1 Ryd(4d) 0.000151333 - 3.281260569
20 C1 Ryd(3d) 0.002686332 - 1.162324226
21 C1 Ryd(4d) 0.000053802 - 3.318407463
22 C1 Ryd(3d) 0.003243217 - 1.014242784
23 C1 Ryd(4d) 0.000138131 - 3.290184525
24 C1 Ryd(3d) 0.003072433 - 1.178414585
25 C1 Ryd(4d) 0.000194218 - 3.325719278
26 C1 Ryd(3d) 0.002417513 - 1.016917091
27 C1 Ryd(4d) 0.000202009 - 3.317576697
28 C2 Cor(1S) 1.999274296 - -10.242098735
29 C2 Val(2S) 0.904802657 - -0.284444690
30 C2 Ryd(3S) 0.005973097 - 0.651476949
31 C2 Ryd(4S) 0.000424155 - 0.813151180
32 C2 Ryd(5S) 0.000030702 - 22.735943863
33 C2 Val(2p) 0.901672836 - -0.148988454
34 C2 Ryd(4p) 0.008430429 - 0.828025111
35 C2 Ryd(3p) 0.001039955 - 0.581800352
36 C2 Ryd(5p) 0.000285679 - 2.495072464
37 C2 Val(2p) 0.816349592 - -0.130880765
38 C2 Ryd(4p) 0.015056970 - 0.861350439
39 C2 Ryd(3p) 0.001230629 - 0.510423565
40 C2 Ryd(5p) 0.000382049 - 2.481686853
41 C2 Val(2p) 0.797019907 - -0.165966077
42 C2 Ryd(4p) 0.006435618 - 0.680886107
43 C2 Ryd(3p) 0.000612110 - 0.482360843
44 C2 Ryd(5p) 0.000163315 - 2.378297520
45 C2 Ryd(3d) 0.002038280 - 2.420370899
46 C2 Ryd(4d) 0.000224848 - 3.209825260
47 C2 Ryd(3d) 0.000660756 - 2.120222806
48 C2 Ryd(4d) 0.000211779 - 2.823587228
49 C2 Ryd(3d) 0.001742876 - 2.267138696
50 C2 Ryd(4d) 0.000467416 - 2.815917193
51 C2 Ryd(3d) 0.002156013 - 2.446341343
52 C2 Ryd(4d) 0.000332693 - 3.124847896
53 C2 Ryd(3d) 0.001049350 - 2.144362517
54 C2 Ryd(4d) 0.000143008 - 2.848818408
55 O3 Cor(1S) 1.999699525 - -18.895441979
56 O3 Val(2S) 1.686109985 - -0.960102549
57 O3 Ryd(3S) 0.002173379 - 0.984875058
58 O3 Ryd(4S) 0.000140231 - 1.078397838
59 O3 Ryd(5S) 0.000000268 - 49.492151923
60 O3 Val(2p) 1.692347613 - -0.329169723
61 O3 Ryd(3p) 0.004924248 - 0.519671872
62 O3 Ryd(4p) 0.000037851 - 1.164935348
63 O3 Ryd(5p) 0.000028006 - 4.965776345
64 O3 Val(2p) 1.640423126 - -0.364645982
65 O3 Ryd(3p) 0.003216492 - 0.498592971
66 O3 Ryd(4p) 0.000210280 - 1.159073423
67 O3 Ryd(5p) 0.000097794 - 5.310764384
68 O3 Val(2p) 1.427418124 - -0.320251849
69 O3 Ryd(3p) 0.001897274 - 0.474250558
70 O3 Ryd(4p) 0.000054347 - 1.094844888
71 O3 Ryd(5p) 0.000029479 - 4.897818822
72 O3 Ryd(3d) 0.006174921 - 1.758652984
73 O3 Ryd(4d) 0.000026211 - 6.861499002
74 O3 Ryd(3d) 0.002482803 - 1.545827277
75 O3 Ryd(4d) 0.000032120 - 6.753151481
76 O3 Ryd(3d) 0.005742866 - 1.706637968
77 O3 Ryd(4d) 0.000019098 - 6.835628790
78 O3 Ryd(3d) 0.006114790 - 1.687359112
79 O3 Ryd(4d) 0.000081515 - 6.865302572
80 O3 Ryd(3d) 0.003422610 - 1.549487162
81 O3 Ryd(4d) 0.000029501 - 6.769036728
82 Cl4 Cor(1S) 1.999999930 - -100.259443825
83 Cl4 Cor(2S) 1.999732440 - -10.522629692
84 Cl4 Val(3S) 1.880648832 - -1.011150385
85 Cl4 Ryd(5S) 0.000950945 - 1.517421583
86 Cl4 Ryd(4S) 0.000365260 - 1.063001274
87 Cl4 Ryd(6S) 0.000000997 - 16.217890705
88 Cl4 Ryd(7S) 0.000000001 - 208.549294040
89 Cl4 Cor(2p) 1.999978723 - -7.240385282
90 Cl4 Val(3p) 1.801669848 - -0.331292528
91 Cl4 Ryd(4p) 0.001678034 - 0.378497039
92 Cl4 Ryd(5p) 0.000176789 - 0.513778185
93 Cl4 Ryd(6p) 0.000028601 - 3.266917272
94 Cl4 Ryd(7p) 0.000000547 - 24.819761139
95 Cl4 Cor(2p) 1.999937794 - -7.244188873
96 Cl4 Val(3p) 1.457520210 - -0.309251232
97 Cl4 Ryd(4p) 0.002281032 - 0.352279430
98 Cl4 Ryd(5p) 0.000160657 - 0.478550652
99 Cl4 Ryd(6p) 0.000021508 - 3.610274179
100 Cl4 Ryd(7p) 0.000001128 - 24.877642101
101 Cl4 Cor(2p) 1.999992378 - -7.239309008
102 Cl4 Val(3p) 1.902885840 - -0.340199053
103 Cl4 Ryd(4p) 0.000674165 - 0.371813830
104 Cl4 Ryd(5p) 0.000120366 - 0.513930909
105 Cl4 Ryd(6p) 0.000005409 - 3.013736322
106 Cl4 Ryd(7p) 0.000000212 - 24.765132499
107 Cl4 Ryd(3d) 0.004704261 - 0.845190493
108 Cl4 Ryd(4d) 0.000069302 - 2.549121263
109 Cl4 Ryd(3d) 0.000644172 - 0.566928758
110 Cl4 Ryd(4d) 0.000021303 - 2.366512667
111 Cl4 Ryd(3d) 0.001761247 - 0.669340818
112 Cl4 Ryd(4d) 0.000023921 - 2.442688392
113 Cl4 Ryd(3d) 0.002885930 - 0.870378384
114 Cl4 Ryd(4d) 0.000025544 - 2.561910628
115 Cl4 Ryd(3d) 0.001916753 - 0.638804623
116 Cl4 Ryd(4d) 0.000028628 - 2.402130833
117 Cl5 Cor(1S) 1.999999935 - -100.343064005
118 Cl5 Cor(2S) 1.999800018 - -10.451910286
119 Cl5 Val(3S) 1.867036205 - -0.998238022
120 Cl5 Ryd(4S) 0.002255475 - 0.953086517
121 Cl5 Ryd(5S) 0.000149918 - 1.445257451
122 Cl5 Ryd(6S) 0.000001383 - 16.605182970
123 Cl5 Ryd(7S) 0.000000001 - 207.998980859
124 Cl5 Cor(2p) 1.999969226 - -7.243818016
125 Cl5 Val(3p) 1.621086202 - -0.322916233
126 Cl5 Ryd(4p) 0.001754596 - 0.419788052
127 Cl5 Ryd(5p) 0.000126019 - 0.457051997
128 Cl5 Ryd(6p) 0.000009335 - 5.835275429
129 Cl5 Ryd(7p) 0.000000661 - 22.445757491
130 Cl5 Cor(2p) 1.999979311 - -7.241815694
131 Cl5 Val(3p) 1.767363811 - -0.328294304
132 Cl5 Ryd(4p) 0.001630476 - 0.396374558
133 Cl5 Ryd(5p) 0.000267077 - 0.469361042
134 Cl5 Ryd(6p) 0.000008849 - 5.480412114
135 Cl5 Ryd(7p) 0.000000493 - 22.546332259
136 Cl5 Cor(2p) 1.999979336 - -7.242183486
137 Cl5 Val(3p) 1.740078422 - -0.326573095
138 Cl5 Ryd(4p) 0.001599951 - 0.403465519
139 Cl5 Ryd(5p) 0.000268330 - 0.447810201
140 Cl5 Ryd(6p) 0.000005282 - 5.488122431
141 Cl5 Ryd(7p) 0.000000463 - 22.540125429
142 Cl5 Ryd(3d) 0.002885777 - 0.812571993
143 Cl5 Ryd(4d) 0.000016900 - 2.453513498
144 Cl5 Ryd(3d) 0.003028431 - 0.839576227
145 Cl5 Ryd(4d) 0.000009811 - 2.485115253
146 Cl5 Ryd(3d) 0.002067579 - 0.766868358
147 Cl5 Ryd(4d) 0.000010852 - 2.420271550
148 Cl5 Ryd(3d) 0.001405333 - 0.744319338
149 Cl5 Ryd(4d) 0.000005696 - 2.459129322
150 Cl5 Ryd(3d) 0.001205705 - 0.720462417
151 Cl5 Ryd(4d) 0.000005696 - 2.431130943
152 H6 Val(1S) 0.761389670 - -0.016362280
153 H6 Ryd(2S) 0.001263791 - 0.515959310
154 H6 Ryd(3S) 0.000135705 - 2.202175325
155 H6 Ryd(2p) 0.000127773 - 1.915517080
156 H6 Ryd(2p) 0.000147687 - 2.049981084
157 H6 Ryd(2p) 0.000237920 - 2.627479887
158 H7 Val(1S) 0.763070055 - -0.009623673
159 H7 Ryd(2S) 0.001725890 - 0.680287163
160 H7 Ryd(3S) 0.000169936 - 2.048622890
161 H7 Ryd(2p) 0.000128822 - 2.044557868
162 H7 Ryd(2p) 0.000273558 - 2.660793021
163 H7 Ryd(2p) 0.000127053 - 1.900634801

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.40%)p2.51(71.39%)d0.01(0.21%) 1.039637313 - -0.211373907
2 BD(1)C2(C1) 2s(40.97%)p1.44(58.99%)d0.00(0.04%) 1.017255071 - -0.209905539
3 BD(1)C1(Cl5) 1s(19.71%)p4.06(79.96%)d0.02(0.32%) 0.919378855 - -0.281143080
4 BD(1)Cl5(C1) 5s(14.19%)p6.01(85.19%)d0.04(0.62%) 1.072508777 - -0.334296773
5 BD(1)C1(H6) 1s(25.72%)p2.88(74.15%)d0.00(0.12%) 1.234686897 - -0.224533353
6 BD(1)H6(C1) 6s(99.98%)p0.00(0.02%) 0.761564523 - -0.013792386
7 BD(1)C1(H7) 1s(26.23%)p2.81(73.67%)d0.00(0.10%) 1.236731461 - -0.222296723
8 BD(1)H7(C1) 7s(99.97%)p0.00(0.03%) 0.763250111 - -0.006628892
9 BD(1)C2(O3) 2s(33.93%)p1.94(65.93%)d0.00(0.14%) 0.680535374 - 0.005147213
10 BD(1)O3(C2) 3s(45.01%)p1.21(54.41%)d0.01(0.58%) 1.342053699 - -0.601848438
11 BD(2)C2(O3) 2s(0.32%)p99.99(99.54%)d0.43(0.14%) 0.770036514 - -0.185401419
12 BD(2)O3(C2) 3s(0.42%)p99.99(99.13%)d1.05(0.44%) 1.364135023 - -0.311352227
13 BD(1)C2(Cl4) 2s(24.84%)p3.02(74.99%)d0.01(0.17%) 0.960603167 - -0.294639531
14 BD(1)Cl4(C2) 4s(14.27%)p5.96(85.08%)d0.05(0.65%) 1.208233816 - -0.347556072
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998914624 - -10.155262261
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999275474 - -10.241985910
17 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999696957 - -18.897173046
18 CR(1)Cl4 s(100.00%) 1.999999930 - -100.259449878
19 CR(2)Cl4 s(100.00%)p0.00(0.00%) 1.999731415 - -10.523308039
20 CR(3)Cl4 s(0.00%)p1.00(100.00%) 1.999978602 - -7.240379645
21 CR(4)Cl4 s(0.00%)p1.00(100.00%) 1.999937739 - -7.244160979
22 CR(5)Cl4 s(0.00%)p1.00(100.00%) 1.999992221 - -7.239277456
23 CR(1)Cl5 s(100.00%) 1.999999935 - -100.343064666
24 CR(2)Cl5 s(100.00%)p0.00(0.00%) 1.999799494 - -10.452132778
25 CR(3)Cl5 s(0.00%)p1.00(100.00%) 1.999969099 - -7.243769767
26 CR(4)Cl5 s(0.00%)p1.00(100.00%) 1.999979254 - -7.241821069
27 CR(5)Cl5 s(0.00%)p1.00(100.00%) 1.999979284 - -7.242191925
28 LP(1)O3 s(54.11%)p0.85(45.75%)d0.00(0.14%) 1.976223549 - -0.733568957
29 LP(2)O3 s(0.45%)p99.99(99.19%)d0.79(0.36%) 1.789269574 - -0.325786047
30 LP(1)Cl4 s(85.41%)p0.17(14.59%)d0.00(0.01%) 1.992890767 - -0.946165156
31 LP(2)Cl4 s(0.32%)p99.99(99.65%)d0.09(0.03%) 1.969292463 - -0.341569746
32 LP(3)Cl4 s(0.01%)p99.99(99.90%)d8.52(0.09%) 1.884059080 - -0.339865997
33 LP(1)Cl5 s(84.75%)p0.18(15.25%)d0.00(0.01%) 1.996849529 - -0.933338764
34 LP(2)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.976351458 - -0.341293627
35 LP(3)Cl5 s(1.20%)p82.18(98.78%)d0.02(0.02%) 1.962403046 - -0.350036922
36 RY*(1)C1 s(5.39%)p9.04(48.74%)d8.51(45.87%) 0.004949745 - 0.644857455
37 RY*(2)C1 s(0.82%)p84.96(69.25%)d36.73(29.94%) 0.004136304 - 0.645273165
38 RY*(3)C1 s(4.25%)p7.74(32.87%)d14.80(62.88%) 0.002714428 - 0.813004336
39 RY*(4)C1 s(24.49%)p2.61(63.92%)d0.47(11.59%) 0.001233523 - 0.889269199
40 RY*(5)C1 s(3.80%)p6.56(24.94%)d18.74(71.26%) 0.000903367 - 1.025757888
41 RY*(6)C1 s(9.03%)p2.27(20.49%)d7.81(70.48%) 0.000589038 - 1.103198547
42 RY*(7)C1 s(17.85%)p1.79(31.93%)d2.81(50.22%) 0.000475021 - 1.019204278
43 RY*(8)C1 s(9.65%)p4.44(42.85%)d4.92(47.50%) 0.000370781 - 0.914062892
44 RY*(9)C1 s(17.64%)p2.24(39.44%)d2.43(42.93%) 0.000236697 - 1.142688950
45 RY*(10)C1 s(21.90%)p2.87(62.95%)d0.69(15.15%) 0.000114520 - 2.217490752
46 RY*(11)C1 s(2.31%)p32.65(75.26%)d9.73(22.43%) 0.000032470 - 1.081477567
47 RY*(12)C1 s(3.32%)p23.70(78.66%)d5.43(18.02%) 0.000001360 - 2.185527658
48 RY*(13)C1 s(13.18%)p4.02(53.00%)d2.57(33.82%) 0.000003086 - 1.344583445
49 RY*(14)C1 s(0.47%)p5.58(2.62%)d99.99(96.91%) 0.000002329 - 3.301092000
50 RY*(15)C1 s(49.10%)p0.90(44.24%)d0.14(6.66%) 0.000002561 - 0.942071343
51 RY*(16)C1 s(0.67%)p5.98(4.02%)d99.99(95.31%) 0.000001497 - 3.173306319
52 RY*(17)C1 s(4.26%)p20.07(85.56%)d2.39(10.18%) 0.000002755 - 2.894375277
53 RY*(18)C1 s(0.49%)p11.50(5.68%)d99.99(93.83%) 0.000001894 - 3.200598421
54 RY*(19)C1 s(99.11%)p0.01(0.83%)d0.00(0.07%) 0.000000299 - 23.107572818
55 RY*(20)C1 s(0.42%)p4.84(2.01%)d99.99(97.57%) 0.000000687 - 3.318663778
56 RY*(21)C1 s(3.92%)p18.53(72.65%)d5.98(23.43%) 0.000006528 - 1.183880565
57 RY*(22)C1 s(7.87%)p4.94(38.92%)d6.76(53.20%) 0.000003368 - 2.018315229
58 RY*(1)C2 s(10.36%)p8.57(88.83%)d0.08(0.80%) 0.021981096 - 0.751927646
59 RY*(2)C2 s(9.50%)p5.37(51.07%)d4.15(39.43%) 0.006103012 - 1.372205669
60 RY*(3)C2 s(1.28%)p46.11(58.90%)d31.18(39.82%) 0.004892270 - 0.953362223
61 RY*(4)C2 s(8.06%)p8.67(69.87%)d2.74(22.07%) 0.003661091 - 1.369951036
62 RY*(5)C2 s(15.98%)p1.77(28.27%)d3.49(55.76%) 0.001816112 - 1.375698899
63 RY*(6)C2 s(23.44%)p0.63(14.84%)d2.63(61.72%) 0.001297045 - 1.502942036
64 RY*(7)C2 s(27.17%)p1.75(47.44%)d0.93(25.39%) 0.000313997 - 1.342932958
65 RY*(8)C2 s(3.33%)p17.34(57.81%)d11.65(38.85%) 0.000173162 - 2.633609519
66 RY*(9)C2 s(16.68%)p2.78(46.35%)d2.22(36.97%) 0.000109584 - 4.656532236
67 RY*(10)C2 s(19.91%)p1.87(37.20%)d2.15(42.89%) 0.000078439 - 1.897119706
68 RY*(11)C2 s(37.91%)p0.81(30.58%)d0.83(31.50%) 0.000026874 - 2.006602008
69 RY*(12)C2 s(4.50%)p4.24(19.06%)d16.99(76.44%) 0.000024963 - 2.405308751
70 RY*(13)C2 s(0.81%)p98.61(79.79%)d23.98(19.40%) 0.000004974 - 2.190572910
71 RY*(14)C2 s(16.25%)p0.44(7.10%)d4.72(76.66%) 0.000001315 - 2.505681461
72 RY*(15)C2 s(1.65%)p35.18(58.10%)d24.38(40.25%) 0.000004735 - 3.073335441
73 RY*(16)C2 s(2.36%)p1.60(3.78%)d39.71(93.85%) 0.000001611 - 3.167662786
74 RY*(17)C2 s(75.38%)p0.19(14.68%)d0.13(9.94%) 0.000003694 - 17.113602590
75 RY*(18)C2 s(2.02%)p2.53(5.11%)d46.01(92.87%) 0.000003594 - 3.018699178
76 RY*(19)C2 s(12.13%)p6.12(74.26%)d1.12(13.61%) 0.000001431 - 0.866236065
77 RY*(20)C2 s(10.90%)p6.45(70.33%)d1.72(18.76%) 0.000001623 - 3.023293923
78 RY*(21)C2 s(0.22%)p99.99(34.11%)d99.99(65.67%) 0.000003835 - 1.617694104
79 RY*(22)C2 s(0.10%)p30.93(3.06%)d99.99(96.84%) 0.000000955 - 2.831342812
80 RY*(1)O3 s(3.24%)p29.28(94.85%)d0.59(1.91%) 0.007021506 - 0.647456557
81 RY*(2)O3 s(4.08%)p20.76(84.78%)d2.73(11.13%) 0.001917915 - 0.793611950
82 RY*(3)O3 s(81.83%)p0.13(11.02%)d0.09(7.15%) 0.001172663 - 1.169956962
83 RY*(4)O3 s(4.07%)p22.27(90.58%)d1.32(5.35%) 0.000953948 - 0.393097214
84 RY*(5)O3 s(12.89%)p3.15(40.54%)d3.61(46.57%) 0.000165098 - 1.879180619
85 RY*(6)O3 s(9.57%)p1.12(10.72%)d8.33(79.71%) 0.000161319 - 1.833044515
86 RY*(7)O3 s(10.87%)p2.88(31.28%)d5.32(57.85%) 0.000090165 - 2.420408597
87 RY*(8)O3 s(2.44%)p24.03(58.75%)d15.87(38.80%) 0.000039266 - 2.959952178
88 RY*(9)O3 s(5.05%)p18.33(92.49%)d0.49(2.47%) 0.000002327 - 1.164616667
89 RY*(10)O3 s(1.55%)p60.33(93.73%)d3.04(4.72%) 0.000001398 - 4.656923586
90 RY*(11)O3 s(5.69%)p9.36(53.18%)d7.23(41.13%) 0.000009219 - 1.108590589
91 RY*(12)O3 s(3.82%)p24.44(93.45%)d0.71(2.73%) 0.000001197 - 4.554371529
92 RY*(13)O3 s(6.67%)p7.40(49.35%)d6.59(43.98%) 0.000004598 - 1.710639497
93 RY*(14)O3 s(0.06%)p18.19(1.09%)d99.99(98.85%) 0.000000128 - 6.749625425
94 RY*(15)O3 s(99.84%)p0.00(0.11%)d0.00(0.05%) 0.000000066 - 49.429694803
95 RY*(16)O3 s(0.12%)p6.51(0.77%)d99.99(99.12%) 0.000000641 - 6.689440298
96 RY*(17)O3 s(0.59%)p39.34(23.22%)d99.99(76.19%) 0.000005155 - 1.776710461
97 RY*(18)O3 s(0.20%)p13.74(2.80%)d99.99(97.00%) 0.000000167 - 6.680559741
98 RY*(19)O3 s(42.11%)p1.29(54.39%)d0.08(3.49%) 0.000002619 - 2.681987806
99 RY*(20)O3 s(1.20%)p0.95(1.13%)d81.56(97.67%) 0.000000612 - 6.549246468
100 RY*(21)O3 s(3.69%)p3.06(11.28%)d23.08(85.04%) 0.000005055 - 1.533063831
101 RY*(22)O3 s(0.43%)p4.67(2.00%)d99.99(97.57%) 0.000000588 - 6.591673846
102 RY*(1)Cl4 s(8.67%)p6.15(53.31%)d4.39(38.03%) 0.003040461 - 0.522254658
103 RY*(2)Cl4 s(0.64%)p61.08(39.25%)d93.53(60.10%) 0.001528601 - 0.646310649
104 RY*(3)Cl4 s(0.13%)p99.99(28.37%)d99.99(71.50%) 0.001270025 - 0.565951509
105 RY*(4)Cl4 s(21.45%)p1.46(31.32%)d2.20(47.22%) 0.000348096 - 0.481539120
106 RY*(5)Cl4 s(26.60%)p2.04(54.23%)d0.72(19.18%) 0.000275226 - 0.796852660
107 RY*(6)Cl4 s(5.55%)p14.96(83.10%)d2.04(11.35%) 0.000143308 - 0.855771486
108 RY*(7)Cl4 s(8.29%)p4.18(34.62%)d6.89(57.09%) 0.000101846 - 0.744049901
109 RY*(8)Cl4 s(7.15%)p5.35(38.24%)d7.63(54.60%) 0.000048330 - 0.636130132
110 RY*(9)Cl4 s(0.27%)p99.99(59.74%)d99.99(40.00%) 0.000021156 - 1.821275651
111 RY*(10)Cl4 s(5.63%)p10.41(58.62%)d6.35(35.75%) 0.000002593 - 0.860123450
112 RY*(11)Cl4 s(0.53%)p99.99(96.24%)d6.09(3.23%) 0.000001000 - 3.124869984
113 RY*(12)Cl4 s(0.06%)p99.99(99.80%)d2.53(0.14%) 0.000000064 - 25.005542214
114 RY*(13)Cl4 s(11.24%)p4.30(48.28%)d3.60(40.48%) 0.000003673 - 0.560095703
115 RY*(14)Cl4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 208.541336861
116 RY*(15)Cl4 s(0.06%)p99.99(99.65%)d5.14(0.29%) 0.000000434 - 2.913429611
117 RY*(16)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000016 - 24.701684469
118 RY*(17)Cl4 s(84.60%)p0.01(1.20%)d0.17(14.20%) 0.000003570 - 1.616143478
119 RY*(18)Cl4 s(1.97%)p4.60(9.05%)d45.25(88.99%) 0.000000955 - 2.335514174
120 RY*(19)Cl4 s(14.72%)p3.90(57.41%)d1.89(27.87%) 0.000002397 - 0.656521370
121 RY*(20)Cl4 s(0.03%)p47.48(1.52%)d99.99(98.45%) 0.000000241 - 2.353716755
122 RY*(21)Cl4 s(1.50%)p61.84(92.94%)d3.70(5.56%) 0.000002462 - 2.642327251
123 RY*(22)Cl4 s(0.86%)p0.25(0.21%)d99.99(98.93%) 0.000000503 - 2.430062500
124 RY*(23)Cl4 s(0.07%)p99.99(99.83%)d1.60(0.11%) 0.000000040 - 24.625452084
125 RY*(24)Cl4 s(0.44%)p14.21(6.25%)d99.99(93.31%) 0.000001328 - 2.422484142
126 RY*(25)Cl4 s(99.48%)p0.00(0.35%)d0.00(0.18%) 0.000000118 - 16.081624385
127 RY*(26)Cl4 s(0.05%)p99.99(7.29%)d99.99(92.66%) 0.000000233 - 2.265746912
128 RY*(1)Cl5 s(0.03%)p99.99(41.57%)d99.99(58.40%) 0.002646992 - 0.590324207
129 RY*(2)Cl5 s(0.13%)p99.99(43.95%)d99.99(55.92%) 0.002388760 - 0.604035515
130 RY*(3)Cl5 s(17.68%)p2.41(42.67%)d2.24(39.65%) 0.000592833 - 0.767214356
131 RY*(4)Cl5 s(40.74%)p0.35(14.42%)d1.10(44.84%) 0.000236378 - 0.373036088
132 RY*(5)Cl5 s(8.24%)p8.14(67.07%)d3.00(24.69%) 0.000145251 - 0.359547979
133 RY*(6)Cl5 s(8.58%)p7.60(65.21%)d3.05(26.20%) 0.000071441 - 0.728675422
134 RY*(7)Cl5 s(22.00%)p2.13(46.80%)d1.42(31.20%) 0.000037400 - 0.829594599
135 RY*(8)Cl5 s(0.96%)p50.54(48.44%)d52.80(50.60%) 0.000011101 - 0.890108776
136 RY*(9)Cl5 s(99.41%)p0.01(0.56%)d0.00(0.03%) 0.000000115 - 16.488328892
137 RY*(10)Cl5 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 207.987022737
138 RY*(11)Cl5 s(0.16%)p99.99(97.27%)d16.23(2.57%) 0.000002123 - 5.518562611
139 RY*(12)Cl5 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000000026 - 22.541930641
140 RY*(13)Cl5 s(68.50%)p0.21(14.34%)d0.25(17.16%) 0.000007325 - 1.745295385
141 RY*(14)Cl5 s(1.53%)p56.73(86.73%)d7.68(11.74%) 0.000002926 - 0.466592995
142 RY*(15)Cl5 s(0.94%)p99.99(98.21%)d0.90(0.85%) 0.000001626 - 5.128810091
143 RY*(16)Cl5 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000000042 - 22.280874407
144 RY*(17)Cl5 s(0.07%)p99.99(98.62%)d20.12(1.32%) 0.000002375 - 5.842583151
145 RY*(18)Cl5 s(0.31%)p1.83(0.57%)d99.99(99.13%) 0.000001696 - 2.486083697
146 RY*(19)Cl5 s(5.00%)p7.09(35.45%)d11.91(59.55%) 0.000007253 - 0.766355689
147 RY*(20)Cl5 s(0.79%)p0.21(0.17%)d99.99(99.04%) 0.000001834 - 2.512294663
148 RY*(21)Cl5 s(9.66%)p5.57(53.84%)d3.78(36.49%) 0.000006565 - 0.681804452
149 RY*(22)Cl5 s(2.28%)p0.26(0.60%)d42.66(97.12%) 0.000001487 - 2.424241332
150 RY*(23)Cl5 s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.000000129 - 22.381091506
151 RY*(24)Cl5 s(0.02%)p96.21(1.56%)d99.99(98.42%) 0.000000435 - 2.442273352
152 RY*(25)Cl5 s(12.16%)p3.36(40.81%)d3.87(47.04%) 0.000004819 - 0.845955515
153 RY*(26)Cl5 s(0.68%)p3.52(2.39%)d99.99(96.93%) 0.000001748 - 2.365838313
154 RY*(1)H6 s(94.30%)p0.06(5.70%) 0.001345058 - 0.655210903
155 RY*(2)H6 s(71.24%)p0.40(28.76%) 0.000149176 - 2.234800505
156 RY*(3)H6 s(24.92%)p3.01(75.08%) 0.000113271 - 1.956982708
157 RY*(4)H6 s(3.72%)p25.91(96.28%) 0.000091649 - 1.907510291
158 RY*(5)H6 s(5.85%)p16.10(94.15%) 0.000038870 - 2.554038384
159 RY*(1)H7 s(96.04%)p0.04(3.96%) 0.001807146 - 0.770618845
160 RY*(2)H7 s(79.99%)p0.25(20.01%) 0.000195777 - 2.252853269
161 RY*(3)H7 s(3.39%)p28.47(96.61%) 0.000117522 - 1.859849249
162 RY*(4)H7 s(9.34%)p9.71(90.66%) 0.000084643 - 1.978999652
163 RY*(5)H7 s(11.26%)p7.88(88.74%) 0.000040114 - 2.469579947

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.987983838 - -0.734955971
2 BD(1)C1-Cl5 3, 4 1.978502114 - -0.687568161
3 BD(1)C1-H6 5, 6 1.977663895 - -0.579825949
4 BD(1)C1-H7 7, 8 1.979716883 - -0.577130193
5 BD(1)C2-O3 9, 10 1.997926077 - -1.198320510
6 BD(2)C2-O3 11, 12 1.986420766 - -0.459199868
7 BD(1)C2-Cl4 13, 14 1.986444137 - -0.699332497
8 CR(1)C1 15 1.998914624 - -10.155262261
9 CR(1)C2 16 1.999275474 - -10.241985910
10 CR(1)O3 17 1.999696957 - -18.897173046
11 CR(1)Cl4 18 1.999999930 - -100.259449878
12 CR(2)Cl4 19 1.999731414 - -10.523308034
13 CR(3)Cl4 20 1.999978602 - -7.240379645
14 CR(4)Cl4 21 1.999937739 - -7.244160979
15 CR(5)Cl4 22 1.999992220 - -7.239277452
16 CR(1)Cl5 23 1.999999935 - -100.343064666
17 CR(2)Cl5 24 1.999799494 - -10.452132778
18 CR(3)Cl5 25 1.999969099 - -7.243769767
19 CR(4)Cl5 26 1.999979254 - -7.241821069
20 CR(5)Cl5 27 1.999979284 - -7.242191925
21 LP(1)O3 28 1.976223549 - -0.733568957
22 LP(2)O3 29 1.789269574 - -0.325786047
23 LP(1)Cl4 30 1.992890766 - -0.946165156
24 LP(2)Cl4 31 1.969292463 - -0.341569746
25 LP(3)Cl4 32 1.884059079 - -0.339865997
26 LP(1)Cl5 33 1.996849528 - -0.933338764
27 LP(2)Cl5 34 1.976351458 - -0.341293627
28 LP(3)Cl5 35 1.962403046 - -0.350036922
29 RY*(1)C1 36 0.004949745 - 0.644857455
30 RY*(2)C1 37 0.004136304 - 0.645273165
31 RY*(3)C1 38 0.002714428 - 0.813004336
32 RY*(4)C1 39 0.001233523 - 0.889269199
33 RY*(5)C1 40 0.000903367 - 1.025757888
34 RY*(6)C1 41 0.000589038 - 1.103198547
35 RY*(7)C1 42 0.000475021 - 1.019204278
36 RY*(8)C1 43 0.000370781 - 0.914062892
37 RY*(9)C1 44 0.000236697 - 1.142688950
38 RY*(10)C1 45 0.000114520 - 2.217490752
39 RY*(11)C1 46 0.000032470 - 1.081477567
40 RY*(12)C1 47 0.000001360 - 2.185527658
41 RY*(13)C1 48 0.000003086 - 1.344583445
42 RY*(14)C1 49 0.000002329 - 3.301092000
43 RY*(15)C1 50 0.000002561 - 0.942071343
44 RY*(16)C1 51 0.000001497 - 3.173306319
45 RY*(17)C1 52 0.000002755 - 2.894375277
46 RY*(18)C1 53 0.000001894 - 3.200598421
47 RY*(19)C1 54 0.000000299 - 23.107572818
48 RY*(20)C1 55 0.000000687 - 3.318663778
49 RY*(21)C1 56 0.000006528 - 1.183880565
50 RY*(22)C1 57 0.000003368 - 2.018315229
51 RY*(1)C2 58 0.021981096 - 0.751927646
52 RY*(2)C2 59 0.006103012 - 1.372205669
53 RY*(3)C2 60 0.004892270 - 0.953362223
54 RY*(4)C2 61 0.003661091 - 1.369951036
55 RY*(5)C2 62 0.001816112 - 1.375698899
56 RY*(6)C2 63 0.001297045 - 1.502942036
57 RY*(7)C2 64 0.000313997 - 1.342932958
58 RY*(8)C2 65 0.000173162 - 2.633609519
59 RY*(9)C2 66 0.000109584 - 4.656532236
60 RY*(10)C2 67 0.000078439 - 1.897119706
61 RY*(11)C2 68 0.000026874 - 2.006602008
62 RY*(12)C2 69 0.000024963 - 2.405308751
63 RY*(13)C2 70 0.000004974 - 2.190572910
64 RY*(14)C2 71 0.000001315 - 2.505681461
65 RY*(15)C2 72 0.000004735 - 3.073335441
66 RY*(16)C2 73 0.000001611 - 3.167662786
67 RY*(17)C2 74 0.000003694 - 17.113602590
68 RY*(18)C2 75 0.000003594 - 3.018699178
69 RY*(19)C2 76 0.000001431 - 0.866236065
70 RY*(20)C2 77 0.000001623 - 3.023293923
71 RY*(21)C2 78 0.000003835 - 1.617694104
72 RY*(22)C2 79 0.000000955 - 2.831342812
73 RY*(1)O3 80 0.007021506 - 0.647456557
74 RY*(2)O3 81 0.001917915 - 0.793611950
75 RY*(3)O3 82 0.001172663 - 1.169956962
76 RY*(4)O3 83 0.000953948 - 0.393097214
77 RY*(5)O3 84 0.000165098 - 1.879180619
78 RY*(6)O3 85 0.000161319 - 1.833044515
79 RY*(7)O3 86 0.000090165 - 2.420408597
80 RY*(8)O3 87 0.000039266 - 2.959952178
81 RY*(9)O3 88 0.000002327 - 1.164616667
82 RY*(10)O3 89 0.000001398 - 4.656923586
83 RY*(11)O3 90 0.000009219 - 1.108590589
84 RY*(12)O3 91 0.000001197 - 4.554371529
85 RY*(13)O3 92 0.000004598 - 1.710639497
86 RY*(14)O3 93 0.000000128 - 6.749625425
87 RY*(15)O3 94 0.000000066 - 49.429694803
88 RY*(16)O3 95 0.000000641 - 6.689440298
89 RY*(17)O3 96 0.000005155 - 1.776710461
90 RY*(18)O3 97 0.000000167 - 6.680559741
91 RY*(19)O3 98 0.000002619 - 2.681987806
92 RY*(20)O3 99 0.000000612 - 6.549246468
93 RY*(21)O3 100 0.000005055 - 1.533063831
94 RY*(22)O3 101 0.000000588 - 6.591673846
95 RY*(1)Cl4 102 0.003040461 - 0.522254658
96 RY*(2)Cl4 103 0.001528601 - 0.646310649
97 RY*(3)Cl4 104 0.001270025 - 0.565951509
98 RY*(4)Cl4 105 0.000348096 - 0.481539120
99 RY*(5)Cl4 106 0.000275226 - 0.796852660
100 RY*(6)Cl4 107 0.000143308 - 0.855771486
101 RY*(7)Cl4 108 0.000101846 - 0.744049901
102 RY*(8)Cl4 109 0.000048330 - 0.636130132
103 RY*(9)Cl4 110 0.000021156 - 1.821275651
104 RY*(10)Cl4 111 0.000002593 - 0.860123450
105 RY*(11)Cl4 112 0.000001000 - 3.124869984
106 RY*(12)Cl4 113 0.000000064 - 25.005542214
107 RY*(13)Cl4 114 0.000003673 - 0.560095703
108 RY*(14)Cl4 115 0.000000000 - 208.541336861
109 RY*(15)Cl4 116 0.000000434 - 2.913429611
110 RY*(16)Cl4 117 0.000000016 - 24.701684469
111 RY*(17)Cl4 118 0.000003570 - 1.616143478
112 RY*(18)Cl4 119 0.000000955 - 2.335514174
113 RY*(19)Cl4 120 0.000002397 - 0.656521370
114 RY*(20)Cl4 121 0.000000241 - 2.353716755
115 RY*(21)Cl4 122 0.000002462 - 2.642327251
116 RY*(22)Cl4 123 0.000000503 - 2.430062500
117 RY*(23)Cl4 124 0.000000040 - 24.625452084
118 RY*(24)Cl4 125 0.000001328 - 2.422484142
119 RY*(25)Cl4 126 0.000000118 - 16.081624385
120 RY*(26)Cl4 127 0.000000233 - 2.265746912
121 RY*(1)Cl5 128 0.002646992 - 0.590324207
122 RY*(2)Cl5 129 0.002388760 - 0.604035515
123 RY*(3)Cl5 130 0.000592833 - 0.767214356
124 RY*(4)Cl5 131 0.000236378 - 0.373036088
125 RY*(5)Cl5 132 0.000145251 - 0.359547979
126 RY*(6)Cl5 133 0.000071441 - 0.728675422
127 RY*(7)Cl5 134 0.000037400 - 0.829594599
128 RY*(8)Cl5 135 0.000011101 - 0.890108776
129 RY*(9)Cl5 136 0.000000115 - 16.488328892
130 RY*(10)Cl5 137 0.000000000 - 207.987022737
131 RY*(11)Cl5 138 0.000002123 - 5.518562611
132 RY*(12)Cl5 139 0.000000026 - 22.541930641
133 RY*(13)Cl5 140 0.000007325 - 1.745295385
134 RY*(14)Cl5 141 0.000002926 - 0.466592995
135 RY*(15)Cl5 142 0.000001626 - 5.128810091
136 RY*(16)Cl5 143 0.000000042 - 22.280874407
137 RY*(17)Cl5 144 0.000002375 - 5.842583151
138 RY*(18)Cl5 145 0.000001696 - 2.486083697
139 RY*(19)Cl5 146 0.000007253 - 0.766355689
140 RY*(20)Cl5 147 0.000001834 - 2.512294663
141 RY*(21)Cl5 148 0.000006565 - 0.681804452
142 RY*(22)Cl5 149 0.000001487 - 2.424241332
143 RY*(23)Cl5 150 0.000000129 - 22.381091506
144 RY*(24)Cl5 151 0.000000435 - 2.442273352
145 RY*(25)Cl5 152 0.000004819 - 0.845955515
146 RY*(26)Cl5 153 0.000001748 - 2.365838313
147 RY*(1)H6 154 0.001345058 - 0.655210903
148 RY*(2)H6 155 0.000149176 - 2.234800505
149 RY*(3)H6 156 0.000113271 - 1.956982708
150 RY*(4)H6 157 0.000091649 - 1.907510291
151 RY*(5)H6 158 0.000038870 - 2.554038384
152 RY*(1)H7 159 0.001807146 - 0.770618845
153 RY*(2)H7 160 0.000195777 - 2.252853269
154 RY*(3)H7 161 0.000117522 - 1.859849249
155 RY*(4)H7 162 0.000084643 - 1.978999652
156 RY*(5)H7 163 0.000040114 - 2.469579947
157 BD*(1)C1-C2 0.068908545 - 0.313676526
158 BD*(1)C1-Cl5 0.013385517 - 0.072128308
159 BD*(1)C1-H6 0.018587525 - 0.341500210
160 BD*(1)C1-H7 0.020264688 - 0.348204577
161 BD*(1)C2-O3 0.024662996 - 0.601619285
162 BD*(2)C2-O3 0.147750771 - -0.037553778
163 BD*(1)C2-Cl4 0.182392846 - 0.057136894

Quote

The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr.