WebMO Job Summary

392035: C2H5Cl chloroethane, 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 C2H5Cl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -539.483964932 Hartree
Dipole Moment 2.2492 Debye
Server class (393613)
CPU time 86.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 31.5700348 1.05306300934
b 5.3629902 0.17889009736
c 4.8632991 0.16222219640

Partial Charges

Atom Symbol Charge
1 C -0.404835  
2 C -0.218261  
3 Cl -0.048996  
4 H 0.142818  
5 H 0.142818  
6 H 0.122292  
7 H 0.132081  
8 H 0.132081  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.53673
2 - 2 - -10.2355
3 - 2 - -10.17971
4 - 2 - -9.45079
5 - 2 - -7.21519
6 - 2 - -7.20571
7 - 2 - -7.20564
8 - 2 - -0.8553
9 - 2 - -0.74945
10 - 2 - -0.62693
11 - 2 - -0.48291
12 - 2 - -0.4566
13 - 2 - -0.41707
14 - 2 - -0.38385
15 - 2 - -0.37573
16 - 2 - -0.29987
17 - 2 - -0.29829
18 - 0 - -0.00403
19 - 0 - 0.01084
20 - 0 - 0.02674
21 - 0 - 0.03873
22 - 0 - 0.04363
23 - 0 - 0.07204
24 - 0 - 0.07858
25 - 0 - 0.08116
26 - 0 - 0.09526
27 - 0 - 0.09716
28 - 0 - 0.11309
29 - 0 - 0.12155
30 - 0 - 0.15118
31 - 0 - 0.15357
32 - 0 - 0.1754
33 - 0 - 0.20021
34 - 0 - 0.22444
35 - 0 - 0.22852
36 - 0 - 0.2349
37 - 0 - 0.36838
38 - 0 - 0.37217
39 - 0 - 0.39692
40 - 0 - 0.4016
41 - 0 - 0.41846
42 - 0 - 0.46032
43 - 0 - 0.46356
44 - 0 - 0.46436
45 - 0 - 0.47425
46 - 0 - 0.49402
47 - 0 - 0.53162
48 - 0 - 0.53225
49 - 0 - 0.53537
50 - 0 - 0.59333
51 - 0 - 0.59814
52 - 0 - 0.60054
53 - 0 - 0.63905
54 - 0 - 0.68713
55 - 0 - 0.7253
56 - 0 - 0.77687
57 - 0 - 0.78457
58 - 0 - 0.84487
59 - 0 - 0.89393
60 - 0 - 0.91485
61 - 0 - 0.96292
62 - 0 - 1.04038
63 - 0 - 1.13658
64 - 0 - 1.16617
65 - 0 - 1.17618
66 - 0 - 1.23792
67 - 0 - 1.2443
68 - 0 - 1.30789
69 - 0 - 1.44343
70 - 0 - 1.61229
71 - 0 - 1.7024
72 - 0 - 1.70722
73 - 0 - 1.7844
74 - 0 - 1.8957
75 - 0 - 1.98494
76 - 0 - 2.1097
77 - 0 - 2.12503
78 - 0 - 2.2181
79 - 0 - 2.23054
80 - 0 - 2.24787
81 - 0 - 2.31035
82 - 0 - 2.3478
83 - 0 - 2.35077
84 - 0 - 2.3694
85 - 0 - 2.37625
86 - 0 - 2.40193
87 - 0 - 2.41437
88 - 0 - 2.44607
89 - 0 - 2.51529
90 - 0 - 2.53492
91 - 0 - 2.62011
92 - 0 - 2.65313
93 - 0 - 2.66905
94 - 0 - 2.73016
95 - 0 - 2.75401
96 - 0 - 2.78403
97 - 0 - 3.12068
98 - 0 - 3.18919
99 - 0 - 3.20817
100 - 0 - 3.22838
101 - 0 - 3.27726
102 - 0 - 3.34244
103 - 0 - 3.39215
104 - 0 - 3.40563
105 - 0 - 3.43841
106 - 0 - 3.49855
107 - 0 - 3.53426
108 - 0 - 3.75983
109 - 0 - 4.18129
110 - 0 - 4.20151
111 - 0 - 4.21418
112 - 0 - 4.43046
113 - 0 - 9.76124
114 - 0 - 23.816
115 - 0 - 23.96551
116 - 0 - 25.89793
117 - 0 - 25.94812
118 - 0 - 26.88339
119 - 0 - 215.75295
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59303  
2 C -0.33827  
3 Cl -0.09301  
4 H 0.20006  
5 H 0.20006  
6 H 0.20700  
7 H 0.20859  
8 H 0.20859  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999343260 - -10.036621697
2 C1 Val(2S) 1.093394996 - -0.273471352
3 C1 Ryd(3S) 0.002045005 - 0.618202145
4 C1 Ryd(4S) 0.000277624 - 0.706208323
5 C1 Ryd(5S) 0.000000851 - 23.315052656
6 C1 Val(2p) 1.061421904 - -0.112618193
7 C1 Ryd(4p) 0.001937447 - 0.434871827
8 C1 Ryd(3p) 0.000443799 - 0.315123817
9 C1 Ryd(5p) 0.000172200 - 3.027970843
10 C1 Val(2p) 1.206633031 - -0.108978670
11 C1 Ryd(4p) 0.002046637 - 0.470327217
12 C1 Ryd(3p) 0.000054662 - 0.298994975
13 C1 Ryd(5p) 0.000011659 - 3.112228203
14 C1 Val(2p) 1.218212612 - -0.108266208
15 C1 Ryd(4p) 0.001369221 - 0.450517261
16 C1 Ryd(3p) 0.000298732 - 0.298662816
17 C1 Ryd(5p) 0.000003412 - 3.107341004
18 C1 Ryd(3d) 0.000629680 - 1.713858099
19 C1 Ryd(4d) 0.000051007 - 2.732135803
20 C1 Ryd(3d) 0.000330969 - 1.670791662
21 C1 Ryd(4d) 0.000131452 - 2.693185026
22 C1 Ryd(3d) 0.001412425 - 1.790891755
23 C1 Ryd(4d) 0.000007693 - 2.837312705
24 C1 Ryd(3d) 0.001334857 - 1.902693253
25 C1 Ryd(4d) 0.000028136 - 2.895651236
26 C1 Ryd(3d) 0.001408190 - 1.825515379
27 C1 Ryd(4d) 0.000026372 - 2.843210478
28 C2 Cor(1S) 1.999166236 - -10.112849845
29 C2 Val(2S) 1.105451798 - -0.333371001
30 C2 Ryd(3S) 0.002787072 - 0.480948143
31 C2 Ryd(4S) 0.000492038 - 0.683907341
32 C2 Ryd(5S) 0.000005143 - 23.465347352
33 C2 Val(2p) 1.054709126 - -0.136869045
34 C2 Ryd(3p) 0.002771651 - 0.430215864
35 C2 Ryd(4p) 0.000283534 - 1.014147460
36 C2 Ryd(5p) 0.000189692 - 2.546141244
37 C2 Val(2p) 0.939261869 - -0.160734803
38 C2 Ryd(3p) 0.001056154 - 0.459461538
39 C2 Ryd(4p) 0.001042973 - 1.000928976
40 C2 Ryd(5p) 0.000094225 - 2.229653817
41 C2 Val(2p) 1.217435072 - -0.125460898
42 C2 Ryd(3p) 0.001836536 - 0.476676675
43 C2 Ryd(4p) 0.000294054 - 1.044510871
44 C2 Ryd(5p) 0.000137496 - 2.388988820
45 C2 Ryd(3d) 0.001855190 - 1.180311440
46 C2 Ryd(4d) 0.000131802 - 3.243033782
47 C2 Ryd(3d) 0.001299182 - 1.137947000
48 C2 Ryd(4d) 0.000115542 - 3.188009655
49 C2 Ryd(3d) 0.002404766 - 1.216715575
50 C2 Ryd(4d) 0.000117744 - 3.305102778
51 C2 Ryd(3d) 0.002669985 - 1.369241045
52 C2 Ryd(4d) 0.000092410 - 3.312619149
53 C2 Ryd(3d) 0.002499497 - 1.273419861
54 C2 Ryd(4d) 0.000066098 - 3.301198594
55 Cl3 Cor(1S) 1.999999941 - -100.300459882
56 Cl3 Cor(2S) 1.999813116 - -10.413004687
57 Cl3 Val(3S) 1.869971829 - -0.970791641
58 Cl3 Ryd(4S) 0.002186978 - 0.790007617
59 Cl3 Ryd(5S) 0.000318844 - 1.594988268
60 Cl3 Ryd(6S) 0.000000102 - 16.635444880
61 Cl3 Ryd(7S) 0.000000001 - 207.982563867
62 Cl3 Cor(2p) 1.999985357 - -7.202930264
63 Cl3 Val(3p) 1.834432983 - -0.301211062
64 Cl3 Ryd(4p) 0.001728137 - 0.432752141
65 Cl3 Ryd(5p) 0.000111418 - 0.531208048
66 Cl3 Ryd(6p) 0.000004978 - 5.510453797
67 Cl3 Ryd(7p) 0.000000289 - 22.593522050
68 Cl3 Cor(2p) 1.999956224 - -7.207717426
69 Cl3 Val(3p) 1.392425165 - -0.272107260
70 Cl3 Ryd(4p) 0.002559873 - 0.401275498
71 Cl3 Ryd(5p) 0.000426209 - 0.489956297
72 Cl3 Ryd(6p) 0.000005289 - 6.040588177
73 Cl3 Ryd(7p) 0.000000348 - 22.407555387
74 Cl3 Cor(2p) 1.999992491 - -7.201306008
75 Cl3 Val(3p) 1.978029466 - -0.309930617
76 Cl3 Ryd(4p) 0.001378565 - 0.399850132
77 Cl3 Ryd(5p) 0.000147768 - 0.498508334
78 Cl3 Ryd(6p) 0.000001185 - 5.156329319
79 Cl3 Ryd(7p) 0.000000110 - 22.695479947
80 Cl3 Ryd(3d) 0.003680759 - 0.940581955
81 Cl3 Ryd(4d) 0.000011131 - 2.557531148
82 Cl3 Ryd(3d) 0.000272140 - 0.640135945
83 Cl3 Ryd(4d) 0.000020527 - 2.340581506
84 Cl3 Ryd(3d) 0.001494379 - 0.785305624
85 Cl3 Ryd(4d) 0.000002570 - 2.504939896
86 Cl3 Ryd(3d) 0.002505670 - 0.916698182
87 Cl3 Ryd(4d) 0.000012047 - 2.565964343
88 Cl3 Ryd(3d) 0.001522721 - 0.755685994
89 Cl3 Ryd(4d) 0.000009313 - 2.419254441
90 H4 Val(1S) 0.797835653 - 0.011906578
91 H4 Ryd(2S) 0.001421427 - 0.523563077
92 H4 Ryd(3S) 0.000128638 - 2.236978076
93 H4 Ryd(2p) 0.000163465 - 2.111202715
94 H4 Ryd(2p) 0.000157965 - 2.156303008
95 H4 Ryd(2p) 0.000234226 - 2.496976000
96 H5 Val(1S) 0.797835653 - 0.011906578
97 H5 Ryd(2S) 0.001421427 - 0.523563077
98 H5 Ryd(3S) 0.000128638 - 2.236978076
99 H5 Ryd(2p) 0.000163465 - 2.111202715
100 H5 Ryd(2p) 0.000157965 - 2.156303008
101 H5 Ryd(2p) 0.000234226 - 2.496976000
102 H6 Val(1S) 0.791688821 - 0.014252893
103 H6 Ryd(2S) 0.000773931 - 0.759341252
104 H6 Ryd(3S) 0.000090246 - 1.961504524
105 H6 Ryd(2p) 0.000148700 - 2.145737064
106 H6 Ryd(2p) 0.000201253 - 2.634357468
107 H6 Ryd(2p) 0.000098392 - 1.908513981
108 H7 Val(1S) 0.789798204 - 0.025725380
109 H7 Ryd(2S) 0.001028378 - 0.710386247
110 H7 Ryd(3S) 0.000102238 - 2.025284394
111 H7 Ryd(2p) 0.000138442 - 2.109238316
112 H7 Ryd(2p) 0.000145041 - 2.130780553
113 H7 Ryd(2p) 0.000194331 - 2.495282303
114 H8 Val(1S) 0.789798204 - 0.025725380
115 H8 Ryd(2S) 0.001028378 - 0.710386247
116 H8 Ryd(3S) 0.000102238 - 2.025284394
117 H8 Ryd(2p) 0.000138442 - 2.109238316
118 H8 Ryd(2p) 0.000145041 - 2.130780553
119 H8 Ryd(2p) 0.000194331 - 2.495282303

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.16%)p2.43(70.73%)d0.00(0.11%) 0.981510638 - -0.130104349
2 BD(1)C2(C1) 2s(32.35%)p2.09(67.53%)d0.00(0.12%) 1.026314758 - -0.157468803
3 BD(1)C1(H6) 1s(23.21%)p3.30(76.68%)d0.00(0.11%) 1.192430387 - -0.151671852
4 BD(1)H6(C1) 6s(99.97%)p0.00(0.03%) 0.791893533 - 0.015964752
5 BD(1)C1(H7) 1s(23.87%)p3.18(76.03%)d0.00(0.10%) 1.206885393 - -0.152371218
6 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.789995845 - 0.027497102
7 BD(1)C1(H8) 1s(23.87%)p3.18(76.03%)d0.00(0.10%) 1.206885393 - -0.152371218
8 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.789995845 - 0.027497102
9 BD(1)C2(Cl3) 2s(18.10%)p4.51(81.56%)d0.02(0.34%) 0.881378283 - -0.233717851
10 BD(1)Cl3(C2) 3s(14.83%)p5.71(84.64%)d0.04(0.53%) 1.135109313 - -0.310179780
11 BD(1)C2(H4) 2s(24.87%)p3.02(75.00%)d0.01(0.13%) 1.210186528 - -0.173753999
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.798055115 - 0.014759283
13 BD(1)C2(H5) 2s(24.87%)p3.02(75.00%)d0.01(0.13%) 1.210186528 - -0.173753999
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.798055115 - 0.014759283
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999341704 - -10.036610763
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999162039 - -10.112682105
17 CR(1)Cl3 s(100.00%) 1.999999941 - -100.300461884
18 CR(2)Cl3 s(100.00%)p0.00(0.00%) 1.999812812 - -10.413267668
19 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999985353 - -7.202920480
20 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999956127 - -7.207706720
21 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999992466 - -7.201324729
22 LP(1)Cl3 s(84.63%)p0.18(15.36%)d0.00(0.01%) 1.997172483 - -0.904914936
23 LP(2)Cl3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.978697993 - -0.309985115
24 LP(3)Cl3 s(0.66%)p99.99(99.33%)d0.02(0.01%) 1.975781701 - -0.314124090
25 RY*(1)C1 s(22.00%)p3.42(75.26%)d0.12(2.73%) 0.003276102 - 0.567986694
26 RY*(2)C1 s(0.00%)p1.00(86.36%)d0.16(13.64%) 0.001515566 - 0.820248072
27 RY*(3)C1 s(32.19%)p1.78(57.32%)d0.33(10.49%) 0.000488164 - 1.558988989
28 RY*(4)C1 s(6.84%)p8.47(57.92%)d5.15(35.24%) 0.000405558 - 0.714394734
29 RY*(5)C1 s(20.78%)p2.76(57.31%)d1.05(21.91%) 0.000199456 - 0.786841869
30 RY*(6)C1 s(0.00%)p1.00(16.91%)d4.91(83.09%) 0.000069882 - 1.711631614
31 RY*(7)C1 s(99.89%)p0.00(0.10%)d0.00(0.00%) 0.000000078 - 23.251645056
32 RY*(8)C1 s(1.44%)p65.86(94.74%)d2.66(3.83%) 0.000000489 - 0.427036831
33 RY*(9)C1 s(0.05%)p99.99(98.86%)d20.36(1.09%) 0.000001768 - 3.072045807
34 RY*(10)C1 s(66.12%)p0.38(25.08%)d0.13(8.80%) 0.000001815 - 0.743360167
35 RY*(11)C1 s(0.00%)p1.00(96.92%)d0.03(3.08%) 0.000000000 - 0.266291048
36 RY*(12)C1 s(0.00%)p1.00(94.45%)d0.06(5.55%) 0.000000000 - 3.140089480
37 RY*(13)C1 s(2.97%)p15.26(45.39%)d17.36(51.63%) 0.000003320 - 1.071354038
38 RY*(14)C1 s(1.93%)p0.61(1.17%)d50.13(96.89%) 0.000002827 - 2.804642562
39 RY*(15)C1 s(0.00%)p1.00(0.85%)d99.99(99.15%) 0.000000000 - 1.652501371
40 RY*(16)C1 s(0.00%)p1.00(4.56%)d20.95(95.44%) 0.000000000 - 2.153706467
41 RY*(17)C1 s(20.35%)p3.64(73.99%)d0.28(5.66%) 0.000000304 - 2.014595918
42 RY*(18)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000000000 - 3.102737884
43 RY*(19)C1 s(23.26%)p0.01(0.19%)d3.29(76.55%) 0.000006894 - 1.663082304
44 RY*(20)C1 s(1.53%)p0.62(0.95%)d63.89(97.53%) 0.000000807 - 2.982096867
45 RY*(21)C1 s(0.48%)p20.01(9.59%)d99.99(89.93%) 0.000000205 - 1.626949942
46 RY*(22)C1 s(0.05%)p50.64(2.53%)d99.99(97.42%) 0.000001084 - 2.911692050
47 RY*(1)C2 s(3.30%)p16.73(55.25%)d12.55(41.45%) 0.003968395 - 0.695583338
48 RY*(2)C2 s(0.00%)p1.00(38.80%)d1.58(61.20%) 0.002772229 - 0.762837364
49 RY*(3)C2 s(18.07%)p3.90(70.55%)d0.63(11.37%) 0.001486581 - 0.980650529
50 RY*(4)C2 s(27.10%)p1.05(28.35%)d1.64(44.56%) 0.001080512 - 1.006224261
51 RY*(5)C2 s(0.00%)p1.00(52.79%)d0.89(47.21%) 0.001056210 - 1.182103643
52 RY*(6)C2 s(43.92%)p0.56(24.76%)d0.71(31.32%) 0.000489187 - 1.289107475
53 RY*(7)C2 s(41.53%)p1.10(45.78%)d0.31(12.69%) 0.000130430 - 0.779154989
54 RY*(8)C2 s(7.57%)p6.23(47.13%)d5.99(45.30%) 0.000046650 - 1.138915019
55 RY*(9)C2 s(6.30%)p14.41(90.85%)d0.45(2.85%) 0.000000281 - 2.206708878
56 RY*(10)C2 s(23.62%)p2.43(57.32%)d0.81(19.06%) 0.000000376 - 0.783717754
57 RY*(11)C2 s(0.00%)p1.00(99.39%)d0.01(0.61%) 0.000000350 - 0.878604652
58 RY*(12)C2 s(0.00%)p1.00(89.07%)d0.12(10.93%) 0.000000004 - 2.433733947
59 RY*(13)C2 s(19.14%)p4.03(77.17%)d0.19(3.68%) 0.000000845 - 2.353573450
60 RY*(14)C2 s(1.50%)p1.78(2.67%)d63.90(95.83%) 0.000001176 - 3.078612227
61 RY*(15)C2 s(0.00%)p1.00(15.70%)d5.37(84.30%) 0.000000630 - 1.144816294
62 RY*(16)C2 s(0.00%)p1.00(4.10%)d23.36(95.90%) 0.000000069 - 2.977166356
63 RY*(17)C2 s(99.57%)p0.00(0.13%)d0.00(0.31%) 0.000000001 - 23.204818713
64 RY*(18)C2 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000000026 - 3.375058252
65 RY*(19)C2 s(0.27%)p99.99(85.56%)d53.01(14.17%) 0.000004108 - 0.650062535
66 RY*(20)C2 s(0.95%)p1.77(1.68%)d99.99(97.37%) 0.000000022 - 3.352322493
67 RY*(21)C2 s(6.16%)p2.08(12.83%)d13.15(81.01%) 0.000000095 - 1.156207953
68 RY*(22)C2 s(0.81%)p0.87(0.71%)d99.99(98.48%) 0.000000569 - 3.300638021
69 RY*(1)Cl3 s(4.61%)p10.77(49.68%)d9.91(45.70%) 0.002759093 - 0.644410860
70 RY*(2)Cl3 s(0.00%)p1.00(42.45%)d1.36(57.55%) 0.002549651 - 0.621760271
71 RY*(3)Cl3 s(23.24%)p2.13(49.48%)d1.17(27.28%) 0.000879883 - 0.723608578
72 RY*(4)Cl3 s(33.44%)p0.82(27.37%)d1.17(39.19%) 0.000151496 - 0.605810283
73 RY*(5)Cl3 s(0.00%)p1.00(9.62%)d9.39(90.38%) 0.000098520 - 0.576975963
74 RY*(6)Cl3 s(41.30%)p0.51(20.94%)d0.91(37.76%) 0.000041606 - 1.637796314
75 RY*(7)Cl3 s(0.11%)p99.99(99.78%)d0.89(0.10%) 0.000000418 - 5.498663835
76 RY*(8)Cl3 s(0.08%)p99.99(99.82%)d1.31(0.10%) 0.000000010 - 22.507012965
77 RY*(9)Cl3 s(99.94%)p0.00(0.02%)d0.00(0.03%) 0.000000016 - 16.707211230
78 RY*(10)Cl3 s(9.55%)p9.43(90.03%)d0.04(0.42%) 0.000004420 - 0.359307534
79 RY*(11)Cl3 s(4.73%)p19.60(92.66%)d0.55(2.61%) 0.000000433 - 5.172814150
80 RY*(12)Cl3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000041 - 22.475732499
81 RY*(13)Cl3 s(0.00%)p1.00(69.22%)d0.44(30.78%) 0.000000002 - 0.651432423
82 RY*(14)Cl3 s(0.00%)p1.00(77.37%)d0.29(22.63%) 0.000000146 - 0.460149838
83 RY*(15)Cl3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000046 - 5.161841838
84 RY*(16)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000006 - 22.686246685
85 RY*(17)Cl3 s(0.73%)p61.74(45.32%)d73.47(53.94%) 0.000002226 - 0.746654499
86 RY*(18)Cl3 s(2.20%)p0.22(0.49%)d44.20(97.31%) 0.000002055 - 2.592471265
87 RY*(19)Cl3 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 207.972840220
88 RY*(20)Cl3 s(0.00%)p1.00(1.21%)d81.46(98.79%) 0.000000047 - 2.354915493
89 RY*(21)Cl3 s(52.48%)p0.71(37.06%)d0.20(10.45%) 0.000001117 - 1.304266727
90 RY*(22)Cl3 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.000000325 - 2.507881410
91 RY*(23)Cl3 s(10.21%)p5.37(54.86%)d3.42(34.94%) 0.000001905 - 0.570090280
92 RY*(24)Cl3 s(1.12%)p2.17(2.44%)d85.87(96.44%) 0.000000769 - 2.462041491
93 RY*(25)Cl3 s(14.31%)p2.13(30.50%)d3.86(55.19%) 0.000004670 - 1.094070754
94 RY*(26)Cl3 s(1.79%)p0.12(0.22%)d54.66(97.99%) 0.000000834 - 2.476581944
95 RY*(1)H4 s(96.02%)p0.04(3.98%) 0.001490531 - 0.626282289
96 RY*(2)H4 s(42.19%)p1.37(57.81%) 0.000185205 - 2.156697724
97 RY*(3)H4 s(31.87%)p2.14(68.13%) 0.000114600 - 1.963433655
98 RY*(4)H4 s(26.03%)p2.84(73.97%) 0.000057964 - 2.111331017
99 RY*(5)H4 s(3.92%)p24.51(96.08%) 0.000037959 - 2.664425486
100 RY*(1)H5 s(96.02%)p0.04(3.98%) 0.001490531 - 0.626282289
101 RY*(2)H5 s(42.19%)p1.37(57.81%) 0.000185205 - 2.156697724
102 RY*(3)H5 s(31.87%)p2.14(68.13%) 0.000114600 - 1.963433655
103 RY*(4)H5 s(26.03%)p2.84(73.97%) 0.000057964 - 2.111331016
104 RY*(5)H5 s(3.92%)p24.51(96.08%) 0.000037959 - 2.664425486
105 RY*(1)H6 s(96.00%)p0.04(4.00%) 0.000805990 - 0.874764043
106 RY*(2)H6 s(48.74%)p1.05(51.26%) 0.000137380 - 2.007804383
107 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000098392 - 1.908513981
108 RY*(4)H6 s(47.88%)p1.09(52.12%) 0.000047867 - 2.106322961
109 RY*(5)H6 s(7.40%)p12.51(92.60%) 0.000018181 - 2.510337061
110 RY*(1)H7 s(98.01%)p0.02(1.99%) 0.001049294 - 0.764043088
111 RY*(2)H7 s(45.80%)p1.18(54.20%) 0.000154691 - 1.980516873
112 RY*(3)H7 s(0.06%)p99.99(99.94%) 0.000104826 - 1.928923704
113 RY*(4)H7 s(54.72%)p0.83(45.28%) 0.000058650 - 2.086466049
114 RY*(5)H7 s(1.44%)p68.47(98.56%) 0.000043328 - 2.709250377
115 RY*(1)H8 s(98.01%)p0.02(1.99%) 0.001049294 - 0.764043088
116 RY*(2)H8 s(45.80%)p1.18(54.20%) 0.000154691 - 1.980516873
117 RY*(3)H8 s(0.06%)p99.99(99.94%) 0.000104826 - 1.928923704
118 RY*(4)H8 s(54.72%)p0.83(45.28%) 0.000058650 - 2.086466049
119 RY*(5)H8 s(1.44%)p68.47(98.56%) 0.000043328 - 2.709250378

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 112, 113 1.996177883 - -0.658026723
2 BD(1)C1-H6 114, 115 1.975816148 - -0.513959000
3 BD(1)C1-H7 116, 117 1.988621470 - -0.513675060
4 BD(1)C1-H8 118, 119 1.988621471 - -0.513675060
5 BD(1)C2-Cl3 120, 121 1.990754211 - -0.639640958
6 BD(1)C2-H4 122, 123 1.987450594 - -0.536267083
7 BD(1)C2-H5 124, 125 1.987450594 - -0.536267083
8 CR(1)C1 126 1.999341704 - -10.036610763
9 CR(1)C2 127 1.999162039 - -10.112682105
10 CR(1)Cl3 128 1.999999941 - -100.300461884
11 CR(2)Cl3 129 1.999812812 - -10.413267668
12 CR(3)Cl3 130 1.999985353 - -7.202920480
13 CR(4)Cl3 131 1.999956127 - -7.207706720
14 CR(5)Cl3 132 1.999992466 - -7.201324729
15 LP(1)Cl3 133 1.997172482 - -0.904914935
16 LP(2)Cl3 134 1.978697993 - -0.309985115
17 LP(3)Cl3 135 1.975781701 - -0.314124090
18 RY*(1)C1 136 0.003276102 - 0.567986694
19 RY*(2)C1 137 0.001515566 - 0.820248072
20 RY*(3)C1 138 0.000488164 - 1.558988989
21 RY*(4)C1 139 0.000405558 - 0.714394734
22 RY*(5)C1 140 0.000199456 - 0.786841869
23 RY*(6)C1 141 0.000069882 - 1.711631614
24 RY*(7)C1 142 0.000000078 - 23.251645056
25 RY*(8)C1 143 0.000000489 - 0.427036831
26 RY*(9)C1 144 0.000001768 - 3.072045807
27 RY*(10)C1 145 0.000001815 - 0.743360167
28 RY*(11)C1 146 0.000000000 - 0.266291048
29 RY*(12)C1 147 0.000000000 - 3.140089480
30 RY*(13)C1 148 0.000003320 - 1.071354038
31 RY*(14)C1 149 0.000002827 - 2.804642562
32 RY*(15)C1 150 0.000000000 - 1.652501371
33 RY*(16)C1 151 0.000000000 - 2.153706467
34 RY*(17)C1 152 0.000000304 - 2.014595918
35 RY*(18)C1 153 0.000000000 - 3.102737884
36 RY*(19)C1 154 0.000006894 - 1.663082304
37 RY*(20)C1 155 0.000000807 - 2.982096867
38 RY*(21)C1 156 0.000000205 - 1.626949942
39 RY*(22)C1 157 0.000001084 - 2.911692050
40 RY*(1)C2 158 0.003968395 - 0.695583338
41 RY*(2)C2 159 0.002772229 - 0.762837364
42 RY*(3)C2 160 0.001486581 - 0.980650529
43 RY*(4)C2 161 0.001080512 - 1.006224261
44 RY*(5)C2 162 0.001056210 - 1.182103643
45 RY*(6)C2 163 0.000489187 - 1.289107475
46 RY*(7)C2 164 0.000130430 - 0.779154989
47 RY*(8)C2 165 0.000046650 - 1.138915019
48 RY*(9)C2 166 0.000000281 - 2.206708878
49 RY*(10)C2 167 0.000000376 - 0.783717754
50 RY*(11)C2 168 0.000000350 - 0.878604652
51 RY*(12)C2 169 0.000000004 - 2.433733947
52 RY*(13)C2 170 0.000000845 - 2.353573450
53 RY*(14)C2 171 0.000001176 - 3.078612227
54 RY*(15)C2 172 0.000000630 - 1.144816294
55 RY*(16)C2 173 0.000000069 - 2.977166356
56 RY*(17)C2 174 0.000000001 - 23.204818713
57 RY*(18)C2 175 0.000000026 - 3.375058252
58 RY*(19)C2 176 0.000004108 - 0.650062535
59 RY*(20)C2 177 0.000000022 - 3.352322493
60 RY*(21)C2 178 0.000000095 - 1.156207953
61 RY*(22)C2 179 0.000000569 - 3.300638021
62 RY*(1)Cl3 180 0.002759093 - 0.644410860
63 RY*(2)Cl3 181 0.002549651 - 0.621760271
64 RY*(3)Cl3 182 0.000879883 - 0.723608578
65 RY*(4)Cl3 183 0.000151496 - 0.605810283
66 RY*(5)Cl3 184 0.000098520 - 0.576975963
67 RY*(6)Cl3 185 0.000041606 - 1.637796314
68 RY*(7)Cl3 186 0.000000418 - 5.498663835
69 RY*(8)Cl3 187 0.000000010 - 22.507012965
70 RY*(9)Cl3 188 0.000000016 - 16.707211230
71 RY*(10)Cl3 189 0.000004420 - 0.359307534
72 RY*(11)Cl3 190 0.000000433 - 5.172814150
73 RY*(12)Cl3 191 0.000000041 - 22.475732499
74 RY*(13)Cl3 192 0.000000002 - 0.651432423
75 RY*(14)Cl3 193 0.000000146 - 0.460149838
76 RY*(15)Cl3 194 0.000000046 - 5.161841838
77 RY*(16)Cl3 195 0.000000006 - 22.686246685
78 RY*(17)Cl3 196 0.000002226 - 0.746654499
79 RY*(18)Cl3 197 0.000002055 - 2.592471265
80 RY*(19)Cl3 198 0.000000000 - 207.972840220
81 RY*(20)Cl3 199 0.000000047 - 2.354915493
82 RY*(21)Cl3 200 0.000001117 - 1.304266727
83 RY*(22)Cl3 201 0.000000325 - 2.507881410
84 RY*(23)Cl3 202 0.000001905 - 0.570090280
85 RY*(24)Cl3 203 0.000000769 - 2.462041491
86 RY*(25)Cl3 204 0.000004670 - 1.094070754
87 RY*(26)Cl3 205 0.000000834 - 2.476581944
88 RY*(1)H4 206 0.001490531 - 0.626282289
89 RY*(2)H4 207 0.000185205 - 2.156697724
90 RY*(3)H4 208 0.000114600 - 1.963433655
91 RY*(4)H4 209 0.000057964 - 2.111331017
92 RY*(5)H4 210 0.000037959 - 2.664425486
93 RY*(1)H5 211 0.001490531 - 0.626282289
94 RY*(2)H5 212 0.000185205 - 2.156697724
95 RY*(3)H5 213 0.000114600 - 1.963433655
96 RY*(4)H5 214 0.000057964 - 2.111331016
97 RY*(5)H5 215 0.000037959 - 2.664425486
98 RY*(1)H6 216 0.000805990 - 0.874764043
99 RY*(2)H6 217 0.000137380 - 2.007804383
100 RY*(3)H6 218 0.000098392 - 1.908513981
101 RY*(4)H6 219 0.000047867 - 2.106322961
102 RY*(5)H6 220 0.000018181 - 2.510337061
103 RY*(1)H7 221 0.001049294 - 0.764043088
104 RY*(2)H7 222 0.000154691 - 1.980516873
105 RY*(3)H7 223 0.000104826 - 1.928923704
106 RY*(4)H7 224 0.000058650 - 2.086466049
107 RY*(5)H7 225 0.000043328 - 2.709250377
108 RY*(1)H8 226 0.001049294 - 0.764043088
109 RY*(2)H8 227 0.000154691 - 1.980516873
110 RY*(3)H8 228 0.000104826 - 1.928923704
111 RY*(4)H8 229 0.000058650 - 2.086466049
112 RY*(5)H8 230 0.000043328 - 2.709250378
113 BD*(1)C1-C2 0.011647512 - 0.370453571
114 BD*(1)C1-H6 0.008507772 - 0.378251900
115 BD*(1)C1-H7 0.008259767 - 0.388800945
116 BD*(1)C1-H8 0.008259767 - 0.388800945
117 BD*(1)C2-Cl3 0.025733384 - 0.095743328
118 BD*(1)C2-H4 0.020791049 - 0.377272368
119 BD*(1)C2-H5 0.020791049 - 0.377272368

Quote

YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974