WebMO Job Summary

135429: C5H11Br 2-bromopentane, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C5H11Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2768.88101858 Hartree
Dipole Moment 2.2310 Debye
Server class (136538)
CPU time 25.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.2428481 0.10816976923
b 1.1868238 0.03958818070
c 0.9139141 0.03048489299

Partial Charges

Atom Symbol Charge
1 C -0.444695  
2 C -0.257017  
3 C -0.246116  
4 C -0.115190  
5 C -0.440101  
6 H 0.168806  
7 H 0.150078  
8 H 0.165746  
9 Br -0.173705  
10 H 0.176181  
11 H 0.138602  
12 H 0.150794  
13 H 0.162554  
14 H 0.130699  
15 H 0.147347  
16 H 0.145772  
17 H 0.140246  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.88613
2 - 2 - -61.8483
3 - 2 - -56.36866
4 - 2 - -56.36511
5 - 2 - -56.36501
6 - 2 - -10.24755
7 - 2 - -10.19422
8 - 2 - -10.19064
9 - 2 - -10.1836
10 - 2 - -10.1767
11 - 2 - -8.55923
12 - 2 - -6.51237
13 - 2 - -6.50055
14 - 2 - -6.50048
15 - 2 - -2.62809
16 - 2 - -2.62481
17 - 2 - -2.62475
18 - 2 - -2.61533
19 - 2 - -2.61532
20 - 2 - -0.83155
21 - 2 - -0.77094
22 - 2 - -0.72173
23 - 2 - -0.68826
24 - 2 - -0.60298
25 - 2 - -0.57699
26 - 2 - -0.47951
27 - 2 - -0.45375
28 - 2 - -0.4378
29 - 2 - -0.4226
30 - 2 - -0.40396
31 - 2 - -0.38935
32 - 2 - -0.37087
33 - 2 - -0.3455
34 - 2 - -0.33819
35 - 2 - -0.33301
36 - 2 - -0.32688
37 - 2 - -0.26535
38 - 2 - -0.2637
39 - 0 - 0.00311
40 - 0 - 0.08644
41 - 0 - 0.10541
42 - 0 - 0.11785
43 - 0 - 0.14131
44 - 0 - 0.14951
45 - 0 - 0.16327
46 - 0 - 0.16664
47 - 0 - 0.16855
48 - 0 - 0.18262
49 - 0 - 0.19174
50 - 0 - 0.19449
51 - 0 - 0.21073
52 - 0 - 0.23766
53 - 0 - 0.25466
54 - 0 - 0.25919
55 - 0 - 0.31273
56 - 0 - 0.42608
57 - 0 - 0.43283
58 - 0 - 0.45742
59 - 0 - 0.46971
60 - 0 - 0.47643
61 - 0 - 0.50414
62 - 0 - 0.51975
63 - 0 - 0.52599
64 - 0 - 0.54682
65 - 0 - 0.55954
66 - 0 - 0.56638
67 - 0 - 0.57432
68 - 0 - 0.64138
69 - 0 - 0.64996
70 - 0 - 0.6745
71 - 0 - 0.69284
72 - 0 - 0.72448
73 - 0 - 0.75725
74 - 0 - 0.78486
75 - 0 - 0.79788
76 - 0 - 0.842
77 - 0 - 0.85859
78 - 0 - 0.87993
79 - 0 - 0.89175
80 - 0 - 0.89332
81 - 0 - 0.90911
82 - 0 - 0.92305
83 - 0 - 0.93048
84 - 0 - 0.94276
85 - 0 - 0.95805
86 - 0 - 0.967
87 - 0 - 0.98732
88 - 0 - 1.00889
89 - 0 - 1.0769
90 - 0 - 1.11503
91 - 0 - 1.33996
92 - 0 - 1.40378
93 - 0 - 1.42864
94 - 0 - 1.47284
95 - 0 - 1.51961
96 - 0 - 1.56663
97 - 0 - 1.60806
98 - 0 - 1.71143
99 - 0 - 1.78792
100 - 0 - 1.80145
101 - 0 - 1.8806
102 - 0 - 1.89508
103 - 0 - 1.93752
104 - 0 - 1.95465
105 - 0 - 1.98189
106 - 0 - 1.99532
107 - 0 - 1.99847
108 - 0 - 2.08516
109 - 0 - 2.18438
110 - 0 - 2.20706
111 - 0 - 2.24073
112 - 0 - 2.29823
113 - 0 - 2.3153
114 - 0 - 2.36801
115 - 0 - 2.40849
116 - 0 - 2.4239
117 - 0 - 2.57083
118 - 0 - 2.57229
119 - 0 - 2.7321
120 - 0 - 2.77217
121 - 0 - 4.10683
122 - 0 - 4.20221
123 - 0 - 4.30687
124 - 0 - 4.40599
125 - 0 - 4.533
126 - 0 - 8.65839
127 - 0 - 73.3825
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.67386  
2 C -0.45833  
3 C -0.47673  
4 C -0.24925  
5 C -0.69063  
6 H 0.24936  
7 H 0.23671  
8 H 0.24146  
9 Br -0.07032  
10 H 0.25647  
11 H 0.23844  
12 H 0.24164  
13 H 0.24389  
14 H 0.22629  
15 H 0.23520  
16 H 0.22653  
17 H 0.22313  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999466714 - -10.047899737
2 C1 Val(2S) 1.101569199 - -0.253245870
3 C1 Ryd(3S) 0.000326667 - 1.267599524
4 C1 Ryd(4S) 0.000014276 - 4.234378616
5 C1 Val(2p) 1.107179106 - -0.067917304
6 C1 Ryd(3p) 0.001085924 - 0.583143962
7 C1 Val(2p) 1.241239757 - -0.078221726
8 C1 Ryd(3p) 0.001712333 - 0.685744590
9 C1 Val(2p) 1.216773208 - -0.076065483
10 C1 Ryd(3p) 0.001183039 - 0.638199305
11 C1 Ryd(3d) 0.001039758 - 2.110755891
12 C1 Ryd(3d) 0.000376748 - 1.992265113
13 C1 Ryd(3d) 0.000298929 - 1.917785561
14 C1 Ryd(3d) 0.000433147 - 2.068028113
15 C1 Ryd(3d) 0.001160512 - 2.189683304
16 C2 Cor(1S) 1.999346220 - -10.048484185
17 C2 Val(2S) 1.034447464 - -0.233096285
18 C2 Ryd(3S) 0.000838238 - 1.381161518
19 C2 Ryd(4S) 0.000021702 - 4.294699925
20 C2 Val(2p) 1.067976466 - -0.067974244
21 C2 Ryd(3p) 0.002445334 - 0.712152560
22 C2 Val(2p) 1.156076675 - -0.070802475
23 C2 Ryd(3p) 0.001786880 - 0.674622074
24 C2 Val(2p) 1.189581311 - -0.074179267
25 C2 Ryd(3p) 0.002329109 - 0.723476110
26 C2 Ryd(3d) 0.000918415 - 2.165931035
27 C2 Ryd(3d) 0.000392301 - 2.046938830
28 C2 Ryd(3d) 0.000262284 - 1.954234042
29 C2 Ryd(3d) 0.000599075 - 2.129258837
30 C2 Ryd(3d) 0.001303596 - 2.217378771
31 C3 Cor(1S) 1.999230971 - -10.053386752
32 C3 Val(2S) 1.032691257 - -0.245432120
33 C3 Ryd(3S) 0.001207813 - 1.373507974
34 C3 Ryd(4S) 0.000027840 - 4.274489538
35 C3 Val(2p) 1.060626672 - -0.085361844
36 C3 Ryd(3p) 0.002577420 - 0.732851926
37 C3 Val(2p) 1.162586497 - -0.087220914
38 C3 Ryd(3p) 0.002798602 - 0.729966385
39 C3 Val(2p) 1.208755472 - -0.089843372
40 C3 Ryd(3p) 0.002670556 - 0.756731139
41 C3 Ryd(3d) 0.000782304 - 2.168718397
42 C3 Ryd(3d) 0.000427534 - 2.043822488
43 C3 Ryd(3d) 0.000278330 - 1.954780379
44 C3 Ryd(3d) 0.000763467 - 2.120182318
45 C3 Ryd(3d) 0.001308689 - 2.215848042
46 C4 Cor(1S) 1.999077855 - -10.122266520
47 C4 Val(2S) 1.050835688 - -0.299824831
48 C4 Ryd(3S) 0.001954148 - 1.275755316
49 C4 Ryd(4S) 0.000013164 - 4.229124127
50 C4 Val(2p) 1.015790883 - -0.125156738
51 C4 Ryd(3p) 0.004126755 - 0.670931229
52 C4 Val(2p) 0.955148382 - -0.148935259
53 C4 Ryd(3p) 0.004269190 - 0.734237926
54 C4 Val(2p) 1.209501906 - -0.114200736
55 C4 Ryd(3p) 0.003487765 - 0.756322777
56 C4 Ryd(3d) 0.001332997 - 2.094431934
57 C4 Ryd(3d) 0.000566502 - 2.001271329
58 C4 Ryd(3d) 0.000570092 - 1.912175108
59 C4 Ryd(3d) 0.000903064 - 2.081398154
60 C4 Ryd(3d) 0.001675010 - 2.183500422
61 C5 Cor(1S) 1.999355285 - -10.056420221
62 C5 Val(2S) 1.102318654 - -0.271150949
63 C5 Ryd(3S) 0.000524641 - 1.258745615
64 C5 Ryd(4S) 0.000017606 - 4.223008474
65 C5 Val(2p) 1.215663566 - -0.093286919
66 C5 Ryd(3p) 0.002266920 - 0.666458585
67 C5 Val(2p) 1.124526939 - -0.091532341
68 C5 Ryd(3p) 0.001642189 - 0.572683057
69 C5 Val(2p) 1.239185870 - -0.093961992
70 C5 Ryd(3p) 0.001865925 - 0.634124500
71 C5 Ryd(3d) 0.000772040 - 2.117973828
72 C5 Ryd(3d) 0.000469147 - 1.964480803
73 C5 Ryd(3d) 0.000297736 - 1.929351465
74 C5 Ryd(3d) 0.000635854 - 2.045119225
75 C5 Ryd(3d) 0.001089016 - 2.189376181
76 H6 Val(1S) 0.749565738 - 0.089920706
77 H6 Ryd(2S) 0.001073865 - 0.641964151
78 H7 Val(1S) 0.762117054 - 0.070792875
79 H7 Ryd(2S) 0.001170339 - 0.652579646
80 H8 Val(1S) 0.757155928 - 0.083514230
81 H8 Ryd(2S) 0.001379155 - 0.652931728
82 Br9 Cor(1S) 2.000000000 - -476.708162016
83 Br9 Cor(2S) 1.999967733 - -67.824112958
84 Br9 Cor(3S) 1.999849592 - -8.435930237
85 Br9 Val(4S) 1.894186087 - -0.971199467
86 Br9 Ryd(5S) 0.002243703 - 0.433043606
87 Br9 Ryd(6S) 0.000026426 - 1.643652999
88 Br9 Ryd(8S) 0.000000678 - 53.190636218
89 Br9 Ryd(7S) 0.000000191 - 28.730433088
90 Br9 Cor(2p) 1.999991469 - -56.361062107
91 Br9 Cor(3p) 1.999968068 - -6.501444399
92 Br9 Val(4p) 1.748989930 - -0.259364353
93 Br9 Ryd(5p) 0.001295559 - 0.608252720
94 Br9 Cor(2p) 1.999988428 - -56.362130626
95 Br9 Cor(3p) 1.999934083 - -6.504551960
96 Br9 Val(4p) 1.474131572 - -0.243360482
97 Br9 Ryd(5p) 0.002237541 - 0.588348825
98 Br9 Cor(2p) 1.999997814 - -56.360262345
99 Br9 Cor(3p) 1.999988406 - -6.499173951
100 Br9 Val(4p) 1.941699902 - -0.271189885
101 Br9 Ryd(5p) 0.000940579 - 0.551023520
102 Br9 Cor(3d) 1.999859477 - -2.624036900
103 Br9 Ryd(4d) 0.001824959 - 0.856637991
104 Br9 Cor(3d) 1.999979955 - -2.618612009
105 Br9 Ryd(4d) 0.000443631 - 0.607192773
106 Br9 Cor(3d) 1.999959273 - -2.621845276
107 Br9 Ryd(4d) 0.000827793 - 0.675496077
108 Br9 Cor(3d) 1.999952500 - -2.624153665
109 Br9 Ryd(4d) 0.001206047 - 0.730007262
110 Br9 Cor(3d) 1.999955087 - -2.618897464
111 Br9 Ryd(4d) 0.000871932 - 0.664145088
112 H10 Val(1S) 0.741302279 - 0.094057470
113 H10 Ryd(2S) 0.002224985 - 0.614963417
114 H11 Val(1S) 0.759712761 - 0.072000462
115 H11 Ryd(2S) 0.001849242 - 0.673250178
116 H12 Val(1S) 0.756218184 - 0.085779715
117 H12 Ryd(2S) 0.002139019 - 0.667211785
118 H13 Val(1S) 0.754185044 - 0.102762259
119 H13 Ryd(2S) 0.001926297 - 0.687278801
120 H14 Val(1S) 0.772124975 - 0.085589960
121 H14 Ryd(2S) 0.001588931 - 0.667313913
122 H15 Val(1S) 0.764032567 - 0.092538401
123 H15 Ryd(2S) 0.000771279 - 0.646200462
124 H16 Val(1S) 0.772411445 - 0.086696093
125 H16 Ryd(2S) 0.001056976 - 0.659515591
126 H17 Val(1S) 0.775795124 - 0.083858267
127 H17 Ryd(2S) 0.001077801 - 0.658117717

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.35%)p2.53(71.61%)d0.00(0.04%) 0.989603020 - -0.091959865
2 BD(1)C2(C1) 2s(27.18%)p2.68(72.78%)d0.00(0.04%) 1.006366944 - -0.097996601
3 BD(1)C1(H15) 1s(24.08%)p3.15(75.86%)d0.00(0.06%) 1.230767409 - -0.121770350
4 BD(1)H15(C1) 15s(100.00%) 0.764032518 - 0.092685268
5 BD(1)C1(H16) 1s(23.79%)p3.20(76.14%)d0.00(0.06%) 1.226392776 - -0.122928385
6 BD(1)H16(C1) 16s(100.00%) 0.772410348 - 0.087387385
7 BD(1)C1(H17) 1s(23.76%)p3.21(76.17%)d0.00(0.06%) 1.223737725 - -0.122988561
8 BD(1)H17(C1) 17s(100.00%) 0.775793976 - 0.084562355
9 BD(1)C2(C3) 2s(26.75%)p2.74(73.21%)d0.00(0.04%) 0.979279438 - -0.089789260
10 BD(1)C3(C2) 3s(28.05%)p2.56(71.92%)d0.00(0.03%) 1.019777484 - -0.107749577
11 BD(1)C2(H13) 2s(23.43%)p3.27(76.51%)d0.00(0.07%) 1.242880445 - -0.121069884
12 BD(1)H13(C2) 13s(100.00%) 0.754175404 - 0.104869388
13 BD(1)C2(H14) 2s(22.67%)p3.41(77.26%)d0.00(0.07%) 1.223153321 - -0.120276697
14 BD(1)H14(C2) 14s(100.00%) 0.772120443 - 0.086998477
15 BD(1)C3(C4) 3s(27.09%)p2.69(72.87%)d0.00(0.05%) 0.984662800 - -0.112252242
16 BD(1)C4(C3) 4s(30.72%)p2.25(69.23%)d0.00(0.04%) 1.023791256 - -0.136784366
17 BD(1)C3(H11) 3s(22.10%)p3.52(77.83%)d0.00(0.07%) 1.223428200 - -0.135339280
18 BD(1)H11(C3) 11s(100.00%) 0.759703962 - 0.073965870
19 BD(1)C3(H12) 3s(22.80%)p3.38(77.13%)d0.00(0.07%) 1.240123073 - -0.135718811
20 BD(1)H12(C3) 12s(100.00%) 0.756207792 - 0.087937871
21 BD(1)C4(C5) 4s(30.25%)p2.30(69.71%)d0.00(0.04%) 1.029539195 - -0.143692084
22 BD(1)C5(C4) 5s(27.98%)p2.57(71.98%)d0.00(0.05%) 0.974287752 - -0.112039001
23 BD(1)C4(Br9) 4s(13.70%)p6.29(86.17%)d0.01(0.13%) 0.922745175 - -0.230738105
24 BD(1)Br9(C4) 9s(11.69%)p7.53(88.07%)d0.02(0.24%) 1.109995941 - -0.269533101
25 BD(1)C4(H10) 4s(25.45%)p2.93(74.47%)d0.00(0.08%) 1.260283262 - -0.160586175
26 BD(1)H10(C4) 10s(100.00%) 0.741284023 - 0.097021156
27 BD(1)C5(H6) 5s(24.40%)p3.10(75.54%)d0.00(0.06%) 1.245096509 - -0.139184947
28 BD(1)H6(C5) 6s(100.00%) 0.749565227 - 0.090403393
29 BD(1)C5(H7) 5s(23.60%)p3.23(76.33%)d0.00(0.06%) 1.225792398 - -0.140791900
30 BD(1)H7(C5) 7s(100.00%) 0.762114669 - 0.071815348
31 BD(1)C5(H8) 5s(24.01%)p3.16(75.93%)d0.00(0.06%) 1.240736106 - -0.140169216
32 BD(1)H8(C5) 8s(100.00%) 0.757153711 - 0.084512071
33 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999466708 - -10.047648900
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999345855 - -10.048334001
35 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999230776 - -10.053373140
36 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999078927 - -10.122066989
37 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999356191 - -10.056362357
38 CR(1)Br9 s(100.00%) 2.000000000 - -476.708161855
39 CR(2)Br9 s(100.00%) 1.999967609 - -67.824280128
40 CR(3)Br9 s(100.00%)p0.00(0.00%) 1.999849411 - -8.435934316
41 CR(4)Br9 s(0.00%)p1.00(100.00%) 1.999991462 - -56.361057863
42 CR(5)Br9 s(0.00%)p1.00(100.00%) 1.999968017 - -6.501431255
43 CR(6)Br9 s(0.00%)p1.00(100.00%) 1.999988424 - -56.362127944
44 CR(7)Br9 s(0.00%)p1.00(100.00%) 1.999934046 - -6.504501069
45 CR(8)Br9 s(0.00%)p1.00(100.00%) 1.999997813 - -56.360260680
46 CR(9)Br9 s(0.00%)p1.00(100.00%) 1.999988374 - -6.499187002
47 CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999859953 - -2.624037121
48 CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999980032 - -2.618612109
49 CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999959456 - -2.621845478
50 CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999952353 - -2.624153851
51 CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999954869 - -2.618897452
52 LP(1)Br9 s(88.04%)p0.14(11.96%)d0.00(0.00%) 1.996503195 - -0.917310478
53 LP(2)Br9 s(0.31%)p99.99(99.67%)d0.05(0.01%) 1.984114007 - -0.275948456
54 LP(3)Br9 s(0.10%)p99.99(99.89%)d0.13(0.01%) 1.976465407 - -0.272726644
55 RY*(1)C1 s(1.99%)p42.83(85.04%)d6.54(12.98%) 0.002038557 - 0.930920363
56 RY*(2)C1 s(0.01%)p1.00(78.17%)d0.28(21.82%) 0.001406356 - 0.991214378
57 RY*(3)C1 s(17.11%)p4.77(81.62%)d0.07(1.27%) 0.000284755 - 0.698171768
58 RY*(4)C1 s(72.30%)p0.22(16.00%)d0.16(11.70%) 0.000137153 - 1.450901643
59 RY*(5)C1 s(1.67%)p0.42(0.71%)d58.42(97.62%) 0.000010711 - 2.105783414
60 RY*(6)C1 s(6.64%)p2.51(16.64%)d11.56(76.72%) 0.000004233 - 1.772338060
61 RY*(7)C1 s(2.31%)p3.13(7.24%)d39.11(90.45%) 0.000004434 - 1.896111257
62 RY*(8)C1 s(0.34%)p1.97(0.67%)d99.99(98.99%) 0.000002110 - 1.930246823
63 RY*(9)C1 s(96.12%)p0.02(2.03%)d0.02(1.84%) 0.000000277 - 3.971586101
64 RY*(10)C1 s(1.52%)p7.95(12.12%)d56.67(86.36%) 0.000003093 - 1.924256115
65 RY*(1)C2 s(0.36%)p99.99(88.56%)d30.61(11.08%) 0.003063060 - 1.026524501
66 RY*(2)C2 s(5.10%)p17.45(89.02%)d1.15(5.87%) 0.002605858 - 0.859991920
67 RY*(3)C2 s(7.41%)p9.55(70.75%)d2.95(21.84%) 0.001011677 - 1.004460441
68 RY*(4)C2 s(0.32%)p1.05(0.34%)d99.99(99.34%) 0.000239243 - 1.869297610
69 RY*(5)C2 s(47.71%)p0.66(31.57%)d0.43(20.72%) 0.000192126 - 1.259732670
70 RY*(6)C2 s(43.68%)p0.08(3.34%)d1.21(52.98%) 0.000108115 - 2.011482004
71 RY*(7)C2 s(1.31%)p2.57(3.37%)d72.72(95.32%) 0.000068382 - 2.226284770
72 RY*(8)C2 s(0.70%)p0.61(0.43%)d99.99(98.88%) 0.000001834 - 2.017832179
73 RY*(9)C2 s(93.22%)p0.01(1.40%)d0.06(5.39%) 0.000006601 - 4.032866567
74 RY*(10)C2 s(0.16%)p70.96(11.48%)d99.99(88.36%) 0.000002171 - 1.974311029
75 RY*(1)C3 s(0.28%)p99.99(92.04%)d27.17(7.67%) 0.003735873 - 1.000028348
76 RY*(2)C3 s(1.58%)p59.81(94.24%)d2.66(4.19%) 0.002753480 - 0.813834902
77 RY*(3)C3 s(18.38%)p3.77(69.21%)d0.68(12.41%) 0.002078550 - 1.008444546
78 RY*(4)C3 s(71.55%)p0.28(19.91%)d0.12(8.54%) 0.000392859 - 1.309485016
79 RY*(5)C3 s(0.10%)p82.47(8.46%)d99.99(91.44%) 0.000210480 - 1.929905601
80 RY*(6)C3 s(8.52%)p0.22(1.83%)d10.52(89.64%) 0.000207347 - 1.965466521
81 RY*(7)C3 s(8.16%)p1.03(8.39%)d10.22(83.45%) 0.000081177 - 2.179240031
82 RY*(8)C3 s(0.89%)p5.42(4.84%)d99.99(94.26%) 0.000038686 - 2.181253012
83 RY*(9)C3 s(90.49%)p0.01(0.88%)d0.10(8.62%) 0.000009011 - 3.990435169
84 RY*(10)C3 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000003628 - 1.975993487
85 RY*(1)C4 s(0.28%)p99.99(94.10%)d20.09(5.62%) 0.004663863 - 0.779485426
86 RY*(2)C4 s(0.03%)p99.99(91.99%)d99.99(7.98%) 0.003871954 - 0.723508528
87 RY*(3)C4 s(2.86%)p29.27(83.64%)d4.72(13.50%) 0.003269720 - 1.023479663
88 RY*(4)C4 s(46.72%)p0.03(1.44%)d1.11(51.84%) 0.000799168 - 1.736971947
89 RY*(5)C4 s(2.69%)p3.01(8.10%)d33.18(89.22%) 0.000432042 - 1.884701263
90 RY*(6)C4 s(0.63%)p10.50(6.63%)d99.99(92.74%) 0.000418489 - 1.926657197
91 RY*(7)C4 s(0.49%)p1.15(0.56%)d99.99(98.96%) 0.000227252 - 2.102533422
92 RY*(8)C4 s(45.12%)p0.11(4.75%)d1.11(50.13%) 0.000086523 - 1.778031108
93 RY*(9)C4 s(10.22%)p0.79(8.02%)d8.00(81.76%) 0.000042769 - 1.989594633
94 RY*(10)C4 s(90.85%)p0.01(1.20%)d0.09(7.95%) 0.000003805 - 3.977668768
95 RY*(1)C5 s(0.55%)p99.99(91.60%)d14.35(7.86%) 0.002494722 - 0.831481324
96 RY*(2)C5 s(1.02%)p90.50(92.16%)d6.70(6.82%) 0.002049557 - 0.769757822
97 RY*(3)C5 s(53.35%)p0.78(41.83%)d0.09(4.82%) 0.000413189 - 1.029563614
98 RY*(4)C5 s(17.08%)p2.76(47.18%)d2.09(35.74%) 0.000252326 - 1.263503074
99 RY*(5)C5 s(28.24%)p0.44(12.40%)d2.10(59.36%) 0.000106524 - 1.912534900
100 RY*(6)C5 s(3.37%)p0.24(0.81%)d28.40(95.81%) 0.000013738 - 2.179159463
101 RY*(7)C5 s(4.28%)p2.48(10.60%)d19.90(85.12%) 0.000022528 - 1.964204644
102 RY*(8)C5 s(1.66%)p0.31(0.51%)d58.93(97.83%) 0.000001694 - 1.946630857
103 RY*(9)C5 s(90.35%)p0.03(2.91%)d0.07(6.75%) 0.000000653 - 3.739006172
104 RY*(10)C5 s(0.11%)p2.17(0.24%)d99.99(99.66%) 0.000007501 - 1.947674864
105 RY*(1)H6 s(100.00%) 0.001074375 - 0.641481465
106 RY*(1)H7 s(100.00%) 0.001172724 - 0.651557174
107 RY*(1)H8 s(100.00%) 0.001381373 - 0.651933887
108 RY*(1)Br9 s(5.44%)p6.66(36.27%)d10.71(58.29%) 0.001449039 - 0.578293399
109 RY*(2)Br9 s(0.25%)p99.99(36.27%)d99.99(63.49%) 0.001320530 - 0.566986456
110 RY*(3)Br9 s(26.77%)p2.02(54.02%)d0.72(19.21%) 0.000772772 - 0.561153269
111 RY*(4)Br9 s(2.42%)p4.24(10.24%)d36.15(87.34%) 0.000130111 - 0.623492954
112 RY*(5)Br9 s(11.04%)p1.55(17.13%)d6.51(71.83%) 0.000086944 - 0.882813487
113 RY*(6)Br9 s(0.57%)p4.65(2.65%)d99.99(96.78%) 0.000048710 - 0.569972571
114 RY*(7)Br9 s(62.93%)p0.20(12.66%)d0.39(24.41%) 0.000022546 - 0.826096117
115 RY*(8)Br9 s(99.98%)p0.00(0.00%)d0.00(0.02%) 0.000000159 - 28.702882272
116 RY*(9)Br9 s(0.57%)p99.99(63.10%)d63.71(36.33%) 0.000004336 - 0.689210542
117 RY*(10)Br9 s(0.02%)p99.99(61.83%)d99.99(38.15%) 0.000005039 - 0.723623840
118 RY*(11)Br9 s(90.13%)p0.07(6.22%)d0.04(3.66%) 0.000007483 - 1.611467014
119 RY*(12)Br9 s(99.74%)p0.00(0.02%)d0.00(0.24%) 0.000000378 - 52.933394942
120 RY*(1)H10 s(100.00%) 0.002243241 - 0.611999731
121 RY*(1)H11 s(100.00%) 0.001858040 - 0.671284769
122 RY*(1)H12 s(100.00%) 0.002149411 - 0.665053629
123 RY*(1)H13 s(100.00%) 0.001935937 - 0.685171672
124 RY*(1)H14 s(100.00%) 0.001593464 - 0.665905397
125 RY*(1)H15 s(100.00%) 0.000771328 - 0.646053595
126 RY*(1)H16 s(100.00%) 0.001058073 - 0.658824298
127 RY*(1)H17 s(100.00%) 0.001078948 - 0.657413630

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 96, 97 1.989836506 - -0.585564539
2 BD(1)C1-H15 98, 99 1.990051434 - -0.489142357
3 BD(1)C1-H16 100, 101 1.990948957 - -0.488989845
4 BD(1)C1-H17 102, 103 1.991487033 - -0.489769776
5 BD(1)C2-C3 104, 105 1.984965854 - -0.590216277
6 BD(1)C2-H13 106, 107 1.980419317 - -0.481258723
7 BD(1)C2-H14 108, 109 1.981287069 - -0.482858858
8 BD(1)C3-C4 110, 111 1.985640910 - -0.626510426
9 BD(1)C3-H11 112, 113 1.965836630 - -0.491886036
10 BD(1)C3-H12 114, 115 1.980280828 - -0.492460669
11 BD(1)C4-C5 116, 117 1.990120090 - -0.630965161
12 BD(1)C4-Br9 118, 119 1.982114483 - -0.548197504
13 BD(1)C4-H10 120, 121 1.981351978 - -0.525189646
14 BD(1)C5-H6 122, 123 1.989288060 - -0.503234314
15 BD(1)C5-H7 124, 125 1.976998206 - -0.503866222
16 BD(1)C5-H8 126, 127 1.989753736 - -0.502596136
17 CR(1)C1 128 1.999466708 - -10.047648900
18 CR(1)C2 129 1.999345855 - -10.048334001
19 CR(1)C3 130 1.999230776 - -10.053373140
20 CR(1)C4 131 1.999078927 - -10.122066989
21 CR(1)C5 132 1.999356191 - -10.056362357
22 CR(1)Br9 133 2.000000000 - -476.708161855
23 CR(2)Br9 134 1.999967609 - -67.824280128
24 CR(3)Br9 135 1.999849411 - -8.435934316
25 CR(4)Br9 136 1.999991462 - -56.361057863
26 CR(5)Br9 137 1.999968017 - -6.501431255
27 CR(6)Br9 138 1.999988424 - -56.362127944
28 CR(7)Br9 139 1.999934046 - -6.504501069
29 CR(8)Br9 140 1.999997813 - -56.360260680
30 CR(9)Br9 141 1.999988374 - -6.499187002
31 CR(10)Br9 142 1.999859953 - -2.624037121
32 CR(11)Br9 143 1.999980032 - -2.618612109
33 CR(12)Br9 144 1.999959456 - -2.621845478
34 CR(13)Br9 145 1.999952352 - -2.624153849
35 CR(14)Br9 146 1.999954869 - -2.618897452
36 LP(1)Br9 147 1.996503195 - -0.917310478
37 LP(2)Br9 148 1.984114007 - -0.275948456
38 LP(3)Br9 149 1.976465406 - -0.272726644
39 RY*(1)C1 150 0.002038557 - 0.930920363
40 RY*(2)C1 151 0.001406356 - 0.991214378
41 RY*(3)C1 152 0.000284755 - 0.698171768
42 RY*(4)C1 153 0.000137153 - 1.450901643
43 RY*(5)C1 154 0.000010711 - 2.105783414
44 RY*(6)C1 155 0.000004233 - 1.772338060
45 RY*(7)C1 156 0.000004434 - 1.896111257
46 RY*(8)C1 157 0.000002110 - 1.930246823
47 RY*(9)C1 158 0.000000277 - 3.971586101
48 RY*(10)C1 159 0.000003093 - 1.924256115
49 RY*(1)C2 160 0.003063060 - 1.026524501
50 RY*(2)C2 161 0.002605858 - 0.859991920
51 RY*(3)C2 162 0.001011677 - 1.004460441
52 RY*(4)C2 163 0.000239243 - 1.869297610
53 RY*(5)C2 164 0.000192126 - 1.259732670
54 RY*(6)C2 165 0.000108115 - 2.011482004
55 RY*(7)C2 166 0.000068382 - 2.226284770
56 RY*(8)C2 167 0.000001834 - 2.017832179
57 RY*(9)C2 168 0.000006601 - 4.032866567
58 RY*(10)C2 169 0.000002171 - 1.974311029
59 RY*(1)C3 170 0.003735873 - 1.000028348
60 RY*(2)C3 171 0.002753480 - 0.813834902
61 RY*(3)C3 172 0.002078550 - 1.008444546
62 RY*(4)C3 173 0.000392859 - 1.309485016
63 RY*(5)C3 174 0.000210480 - 1.929905601
64 RY*(6)C3 175 0.000207347 - 1.965466521
65 RY*(7)C3 176 0.000081177 - 2.179240031
66 RY*(8)C3 177 0.000038686 - 2.181253012
67 RY*(9)C3 178 0.000009011 - 3.990435169
68 RY*(10)C3 179 0.000003628 - 1.975993487
69 RY*(1)C4 180 0.004663863 - 0.779485426
70 RY*(2)C4 181 0.003871954 - 0.723508528
71 RY*(3)C4 182 0.003269720 - 1.023479663
72 RY*(4)C4 183 0.000799168 - 1.736971947
73 RY*(5)C4 184 0.000432042 - 1.884701263
74 RY*(6)C4 185 0.000418489 - 1.926657197
75 RY*(7)C4 186 0.000227252 - 2.102533422
76 RY*(8)C4 187 0.000086523 - 1.778031108
77 RY*(9)C4 188 0.000042769 - 1.989594633
78 RY*(10)C4 189 0.000003805 - 3.977668768
79 RY*(1)C5 190 0.002494722 - 0.831481324
80 RY*(2)C5 191 0.002049557 - 0.769757822
81 RY*(3)C5 192 0.000413189 - 1.029563614
82 RY*(4)C5 193 0.000252326 - 1.263503074
83 RY*(5)C5 194 0.000106524 - 1.912534900
84 RY*(6)C5 195 0.000013738 - 2.179159463
85 RY*(7)C5 196 0.000022528 - 1.964204644
86 RY*(8)C5 197 0.000001694 - 1.946630857
87 RY*(9)C5 198 0.000000653 - 3.739006172
88 RY*(10)C5 199 0.000007501 - 1.947674864
89 RY*(1)H6 200 0.001074375 - 0.641481465
90 RY*(1)H7 201 0.001172724 - 0.651557174
91 RY*(1)H8 202 0.001381373 - 0.651933887
92 RY*(1)Br9 203 0.001449039 - 0.578293399
93 RY*(2)Br9 204 0.001320530 - 0.566986456
94 RY*(3)Br9 205 0.000772772 - 0.561153269
95 RY*(4)Br9 206 0.000130111 - 0.623492954
96 RY*(5)Br9 207 0.000086944 - 0.882813487
97 RY*(6)Br9 208 0.000048710 - 0.569972571
98 RY*(7)Br9 209 0.000022546 - 0.826096117
99 RY*(8)Br9 210 0.000000159 - 28.702882272
100 RY*(9)Br9 211 0.000004336 - 0.689210542
101 RY*(10)Br9 212 0.000005039 - 0.723623840
102 RY*(11)Br9 213 0.000007483 - 1.611467014
103 RY*(12)Br9 214 0.000000378 - 52.933394942
104 RY*(1)H10 215 0.002243241 - 0.611999731
105 RY*(1)H11 216 0.001858040 - 0.671284769
106 RY*(1)H12 217 0.002149411 - 0.665053629
107 RY*(1)H13 218 0.001935937 - 0.685171672
108 RY*(1)H14 219 0.001593464 - 0.665905397
109 RY*(1)H15 220 0.000771328 - 0.646053595
110 RY*(1)H16 221 0.001058073 - 0.658824298
111 RY*(1)H17 222 0.001078948 - 0.657413630
112 BD*(1)C1-C2 0.006133458 - 0.395608073
113 BD*(1)C1-H15 0.004748493 - 0.460057275
114 BD*(1)C1-H16 0.007854168 - 0.453448845
115 BD*(1)C1-H17 0.008044668 - 0.451343569
116 BD*(1)C2-C3 0.014091068 - 0.392677439
117 BD*(1)C2-H13 0.016636532 - 0.465058227
118 BD*(1)C2-H14 0.013986694 - 0.449580638
119 BD*(1)C3-C4 0.022813145 - 0.377473818
120 BD*(1)C3-H11 0.017295533 - 0.430512626
121 BD*(1)C3-H12 0.016050036 - 0.444679730
122 BD*(1)C4-C5 0.013706855 - 0.375234077
123 BD*(1)C4-Br9 0.050626632 - 0.047926299
124 BD*(1)C4-H10 0.020215307 - 0.461624627
125 BD*(1)C5-H6 0.005373677 - 0.454452761
126 BD*(1)C5-H7 0.010908861 - 0.434889670
127 BD*(1)C5-H8 0.008136080 - 0.446938991

Quote

BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ