WebMO Job Summary

385480: CH3Cl fluoromethane, 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 CH3F
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -139.79429658 Hartree
Dipole Moment 1.9628 Debye
Server class (387063)
CPU time 72.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 156.3876519 5.21653056062
b 25.4101404 0.84759104914
c 25.4101404 0.84759104914

Partial Charges

Atom Symbol Charge
1 C -0.038239  
2 F -0.321451  
3 H 0.119897  
4 H 0.119897  
5 H 0.119897  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -24.66411
2 A1 2 - -10.24665
3 A1 2 - -1.19351
4 A1 2 - -0.70827
5 A1 2 - -0.49451
6 E 2 - -0.48837
7 E 2 - -0.48837
8 E 2 - -0.35561
9 E 2 - -0.35561
10 A1 0 - 0.00734
11 A1 0 - 0.02179
12 E 0 - 0.04924
13 E 0 - 0.04924
14 E 0 - 0.14182
15 E 0 - 0.14182
16 A1 0 - 0.1593
17 A1 0 - 0.17788
18 E 0 - 0.25807
19 E 0 - 0.25807
20 A1 0 - 0.25916
21 A1 0 - 0.35102
22 E 0 - 0.39831
23 E 0 - 0.39831
24 A1 0 - 0.49329
25 E 0 - 0.54382
26 E 0 - 0.54382
27 A1 0 - 0.6278
28 E 0 - 0.68909
29 E 0 - 0.68909
30 A1 0 - 0.84659
31 E 0 - 0.98409
32 E 0 - 0.98409
33 A1 0 - 1.12357
34 E 0 - 1.33543
35 E 0 - 1.33543
36 A1 0 - 1.36289
37 A2 0 - 1.41863
38 E 0 - 1.60674
39 E 0 - 1.60674
40 A1 0 - 1.74812
41 E 0 - 1.87433
42 E 0 - 1.87433
43 A1 0 - 1.9075
44 E 0 - 2.12299
45 E 0 - 2.12299
46 A1 0 - 2.23293
47 E 0 - 2.2383
48 E 0 - 2.2383
49 E 0 - 2.52887
50 E 0 - 2.52887
51 A1 0 - 2.55493
52 E 0 - 2.62663
53 E 0 - 2.62663
54 A1 0 - 2.89374
55 E 0 - 3.17272
56 E 0 - 3.17272
57 E 0 - 3.25583
58 E 0 - 3.25583
59 A1 0 - 3.26281
60 A1 0 - 4.15686
61 E 0 - 4.17623
62 E 0 - 4.17623
63 E 0 - 6.30879
64 E 0 - 6.30879
65 A1 0 - 6.5047
66 E 0 - 9.10671
67 E 0 - 9.10671
68 E 0 - 9.31721
69 E 0 - 9.31721
70 A1 0 - 9.67395
71 A1 0 - 23.93332
72 A1 0 - 66.81015
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.07523  
2 F -0.39500  
3 H 0.15674  
4 H 0.15674  
5 H 0.15674  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999201755 - -10.133383310
2 C1 Val(2S) 1.097726368 - -0.307815788
3 C1 Ryd(4S) 0.005637473 - 0.712133703
4 C1 Ryd(5S) 0.000006848 - 23.449976762
5 C1 Ryd(3S) 0.000005287 - 0.278291933
6 C1 Val(2p) 1.171447855 - -0.118609155
7 C1 Ryd(4p) 0.000203928 - 0.669382361
8 C1 Ryd(5p) 0.000215358 - 2.552726188
9 C1 Ryd(3p) 0.000000947 - 0.394806850
10 C1 Val(2p) 1.171447855 - -0.118609155
11 C1 Ryd(4p) 0.000203928 - 0.669382361
12 C1 Ryd(5p) 0.000215358 - 2.552726188
13 C1 Ryd(3p) 0.000000947 - 0.394806850
14 C1 Val(2p) 0.617846333 - -0.098213394
15 C1 Ryd(4p) 0.004666737 - 0.665288977
16 C1 Ryd(5p) 0.000284061 - 2.435685743
17 C1 Ryd(3p) 0.000016127 - 0.513952569
18 C1 Ryd(4d) 0.000357234 - 2.676063633
19 C1 Ryd(3d) 0.000234141 - 2.112979975
20 C1 Ryd(4d) 0.001436961 - 2.541582743
21 C1 Ryd(3d) 0.000177204 - 1.921565209
22 C1 Ryd(4d) 0.001436961 - 2.541582743
23 C1 Ryd(3d) 0.000177204 - 1.921565209
24 C1 Ryd(4d) 0.000357234 - 2.676063633
25 C1 Ryd(3d) 0.000234141 - 2.112979975
26 C1 Ryd(4d) 0.001348509 - 2.784996862
27 C1 Ryd(3d) 0.000338910 - 2.197644518
28 F2 Cor(1S) 1.999946827 - -24.435992597
29 F2 Val(2S) 1.853865297 - -1.243105210
30 F2 Ryd(3S) 0.000675591 - 0.881377987
31 F2 Ryd(5S) 0.000000100 - 66.475874220
32 F2 Ryd(4S) 0.000000006 - 1.653336921
33 F2 Val(2p) 1.972556207 - -0.397365195
34 F2 Ryd(3p) 0.000833028 - 0.567352637
35 F2 Ryd(4p) 0.000003303 - 3.003551440
36 F2 Ryd(5p) 0.000000455 - 4.413799050
37 F2 Val(2p) 1.972556207 - -0.397365195
38 F2 Ryd(3p) 0.000833028 - 0.567352637
39 F2 Ryd(4p) 0.000003303 - 3.003551440
40 F2 Ryd(5p) 0.000000455 - 4.413799050
41 F2 Val(2p) 1.587827014 - -0.398577344
42 F2 Ryd(3p) 0.000095613 - 1.006301116
43 F2 Ryd(4p) 0.000076868 - 3.178047588
44 F2 Ryd(5p) 0.000019414 - 4.451728302
45 F2 Ryd(3d) 0.000009618 - 2.064364380
46 F2 Ryd(4d) 0.000000312 - 9.076657368
47 F2 Ryd(3d) 0.001396178 - 2.291884937
48 F2 Ryd(4d) 0.000012396 - 9.217699104
49 F2 Ryd(3d) 0.001396178 - 2.291884937
50 F2 Ryd(4d) 0.000012396 - 9.217699104
51 F2 Ryd(3d) 0.000009618 - 2.064364380
52 F2 Ryd(4d) 0.000000312 - 9.076657368
53 F2 Ryd(3d) 0.002869542 - 2.775091133
54 F2 Ryd(4d) 0.000002246 - 9.425621407
55 H3 Val(1S) 0.841565938 - -0.015185567
56 H3 Ryd(2S) 0.000645114 - 0.405436751
57 H3 Ryd(3S) 0.000076050 - 2.255592777
58 H3 Ryd(2p) 0.000185968 - 1.761508464
59 H3 Ryd(2p) 0.000600679 - 2.624125401
60 H3 Ryd(2p) 0.000183860 - 1.888033128
61 H4 Val(1S) 0.841565938 - -0.015185567
62 H4 Ryd(2S) 0.000645114 - 0.405436751
63 H4 Ryd(3S) 0.000076050 - 2.255592777
64 H4 Ryd(2p) 0.000497001 - 2.408471167
65 H4 Ryd(2p) 0.000289646 - 1.977162698
66 H4 Ryd(2p) 0.000183860 - 1.888033128
67 H5 Val(1S) 0.841565938 - -0.015185567
68 H5 Ryd(2S) 0.000645114 - 0.405436751
69 H5 Ryd(3S) 0.000076050 - 2.255592777
70 H5 Ryd(2p) 0.000497001 - 2.408471167
71 H5 Ryd(2p) 0.000289646 - 1.977162698
72 H5 Ryd(2p) 0.000183860 - 1.888033128

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(F2) 1s(20.70%)p3.82(79.08%)d0.01(0.21%) 0.552600898 - -0.112832641
2 BD(1)F2(C1) 2s(25.88%)p2.86(73.94%)d0.01(0.18%) 1.449691781 - -0.600737287
3 BD(1)C1(H3) 1s(26.62%)p2.75(73.30%)d0.00(0.08%) 1.172020683 - -0.169305115
4 BD(1)H3(C1) 3s(99.94%)p0.00(0.06%) 0.842092528 - -0.012979653
5 BD(1)C1(H4) 1s(26.62%)p2.75(73.30%)d0.00(0.08%) 1.172020683 - -0.169305115
6 BD(1)H4(C1) 4s(99.94%)p0.00(0.06%) 0.842092528 - -0.012979653
7 BD(1)C1(H5) 1s(26.62%)p2.75(73.30%)d0.00(0.08%) 1.172020683 - -0.169305115
8 BD(1)H5(C1) 5s(99.94%)p0.00(0.06%) 0.842092528 - -0.012979653
9 CR(1)C1 s(100.00%) 1.999200640 - -10.133271075
10 CR(1)F2 s(100.00%) 1.999946773 - -24.436323172
11 LP(1)F2 s(74.12%)p0.35(25.87%)d0.00(0.01%) 1.995386720 - -1.042266472
12 LP(2)F2 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.973888990 - -0.398435351
13 LP(3)F2 s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.973888990 - -0.398435351
14 RY*(1)C1 s(41.68%)p1.38(57.50%)d0.02(0.82%) 0.004237036 - 1.031073477
15 RY*(2)C1 s(0.00%)p1.00(13.60%)d6.35(86.40%) 0.001552805 - 1.783684660
16 RY*(3)C1 s(0.00%)p1.00(13.60%)d6.35(86.40%) 0.001552805 - 1.783684660
17 RY*(4)C1 s(0.00%)p1.00(99.85%)d0.00(0.15%) -0.000000000 - 0.650407939
18 RY*(5)C1 s(0.00%)p1.00(68.25%)d0.47(31.75%) 0.000000000 - 2.783724673
19 RY*(6)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 0.389404266
20 RY*(7)C1 s(0.00%)p1.00(99.76%)d0.00(0.24%) -0.000000000 - 0.675004853
21 RY*(8)C1 s(0.00%)p1.00(84.93%)d0.18(15.07%) -0.000000000 - 2.717060875
22 RY*(9)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 0.389482989
23 RY*(10)C1 s(55.88%)p0.79(44.12%)d0.00(0.00%) 0.000005075 - 0.623815006
24 RY*(11)C1 s(1.61%)p61.07(98.39%)d0.00(0.00%) 0.000003122 - 2.181983030
25 RY*(12)C1 s(0.01%)p1.00(99.99%)d0.00(0.00%) 0.000005105 - 0.521591966
26 RY*(13)C1 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000000 - 2.668257144
27 RY*(14)C1 s(0.00%)p1.00(17.09%)d4.85(82.91%) -0.000000000 - 2.052168306
28 RY*(15)C1 s(99.93%)p0.00(0.07%)d0.00(0.00%) 0.000000086 - 23.459551038
29 RY*(16)C1 s(0.00%)p1.00(1.28%)d76.97(98.72%) 0.000000000 - 2.540389542
30 RY*(17)C1 s(99.97%)p0.00(0.03%)d0.00(0.00%) 0.000002467 - 0.277550811
31 RY*(18)C1 s(0.00%)p1.00(1.37%)d71.82(98.63%) -0.000000000 - 2.549367124
32 RY*(19)C1 s(0.00%)p1.00(0.04%)d99.99(99.96%) -0.000000000 - 2.678377912
33 RY*(20)C1 s(0.00%)p1.00(0.39%)d99.99(99.61%) -0.000000000 - 2.075058117
34 RY*(21)C1 s(0.03%)p8.74(0.28%)d99.99(99.69%) 0.000003112 - 2.759600820
35 RY*(22)C1 s(0.33%)p1.39(0.45%)d99.99(99.22%) 0.000000463 - 2.162334033
36 RY*(1)F2 s(0.00%)p1.00(88.41%)d0.13(11.59%) 0.000922506 - 0.759224170
37 RY*(2)F2 s(0.00%)p1.00(88.41%)d0.13(11.59%) 0.000922506 - 0.759224170
38 RY*(3)F2 s(92.51%)p0.06(5.16%)d0.03(2.33%) 0.000330913 - 0.968143840
39 RY*(4)F2 s(1.59%)p11.52(18.31%)d50.43(80.11%) 0.000016769 - 2.612338378
40 RY*(5)F2 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 2.988302416
41 RY*(6)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.407446513
42 RY*(7)F2 s(99.97%)p0.00(0.01%)d0.00(0.02%) 0.000000001 - 1.648040160
43 RY*(8)F2 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 2.988310002
44 RY*(9)F2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.407451269
45 RY*(10)F2 s(0.00%)p1.00(88.88%)d0.13(11.12%) 0.000002639 - 1.603284163
46 RY*(11)F2 s(0.12%)p99.99(95.72%)d34.15(4.16%) 0.000002811 - 3.141588939
47 RY*(12)F2 s(5.64%)p16.33(92.06%)d0.41(2.30%) 0.000000092 - 4.152540903
48 RY*(13)F2 s(0.00%)p1.00(1.07%)d92.46(98.93%) 0.000000000 - 2.053601670
49 RY*(14)F2 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 9.075538096
50 RY*(15)F2 s(0.00%)p1.00(9.62%)d9.39(90.38%) 0.000000000 - 2.281884066
51 RY*(16)F2 s(0.00%)p1.00(0.95%)d99.99(99.05%) 0.000000000 - 9.070382141
52 RY*(17)F2 s(0.00%)p1.00(9.82%)d9.18(90.18%) -0.000000000 - 2.282087842
53 RY*(18)F2 s(0.00%)p1.00(0.96%)d99.99(99.04%) 0.000000000 - 9.068345935
54 RY*(19)F2 s(0.00%)p1.00(0.85%)d99.99(99.15%) -0.000000000 - 2.055434227
55 RY*(20)F2 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 9.075525627
56 RY*(21)F2 s(99.98%)p0.00(0.00%)d0.00(0.02%) 0.000000001 - 66.419602085
57 RY*(22)F2 s(0.18%)p0.36(0.07%)d99.99(99.75%) 0.000000015 - 9.303491986
58 RY*(1)H3 s(81.55%)p0.23(18.45%) 0.000780276 - 0.650296388
59 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000185968 - 1.761508464
60 RY*(3)H3 s(33.92%)p1.95(66.08%) 0.000122162 - 2.095719075
61 RY*(4)H3 s(74.29%)p0.35(25.71%) 0.000063038 - 2.010271698
62 RY*(5)H3 s(10.30%)p8.70(89.70%) 0.000013638 - 2.414694983
63 RY*(1)H4 s(81.55%)p0.23(18.45%) 0.000780276 - 0.650296388
64 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000185968 - 1.761508464
65 RY*(3)H4 s(33.92%)p1.95(66.08%) 0.000122162 - 2.095719075
66 RY*(4)H4 s(74.29%)p0.35(25.71%) 0.000063038 - 2.010271699
67 RY*(5)H4 s(10.30%)p8.70(89.70%) 0.000013638 - 2.414694982
68 RY*(1)H5 s(81.55%)p0.23(18.45%) 0.000780276 - 0.650296388
69 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000185968 - 1.761508464
70 RY*(3)H5 s(33.92%)p1.95(66.08%) 0.000122162 - 2.095719075
71 RY*(4)H5 s(74.29%)p0.35(25.71%) 0.000063038 - 2.010271699
72 RY*(5)H5 s(10.30%)p8.70(89.70%) 0.000013638 - 2.414694982

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-F2 2776, 2777 1.998854674 - -0.921468467
2 BD(1)C1-H3 2778, 2779 1.997869448 - -0.543358611
3 BD(1)C1-H4 2780, 2781 1.997869449 - -0.543358611
4 BD(1)C1-H5 2782, 2783 1.997869449 - -0.543358611
5 CR(1)C1 2784 1.999200640 - -10.133271075
6 CR(1)F2 2785 1.999946772 - -24.436323159
7 LP(1)F2 2786 1.995386719 - -1.042266471
8 LP(2)F2 2787 1.973888990 - -0.398435351
9 LP(3)F2 2788 1.973888990 - -0.398435351
10 RY*(1)C1 2789 0.004237036 - 1.031073477
11 RY*(2)C1 2790 0.001552805 - 1.783684660
12 RY*(3)C1 2791 0.001552805 - 1.783684660
13 RY*(4)C1 2792 -0.000000000 - 0.650407939
14 RY*(5)C1 2793 0.000000000 - 2.783724673
15 RY*(6)C1 2794 -0.000000000 - 0.389404266
16 RY*(7)C1 2795 -0.000000000 - 0.675004853
17 RY*(8)C1 2796 -0.000000000 - 2.717060875
18 RY*(9)C1 2797 -0.000000000 - 0.389482989
19 RY*(10)C1 2798 0.000005075 - 0.623815006
20 RY*(11)C1 2799 0.000003122 - 2.181983030
21 RY*(12)C1 2800 0.000005105 - 0.521591966
22 RY*(13)C1 2801 0.000000000 - 2.668257144
23 RY*(14)C1 2802 -0.000000000 - 2.052168306
24 RY*(15)C1 2803 0.000000086 - 23.459551038
25 RY*(16)C1 2804 0.000000000 - 2.540389542
26 RY*(17)C1 2805 0.000002467 - 0.277550811
27 RY*(18)C1 2806 -0.000000000 - 2.549367124
28 RY*(19)C1 2807 -0.000000000 - 2.678377912
29 RY*(20)C1 2808 -0.000000000 - 2.075058117
30 RY*(21)C1 2809 0.000003112 - 2.759600820
31 RY*(22)C1 2810 0.000000463 - 2.162334033
32 RY*(1)F2 2811 0.000922506 - 0.759224170
33 RY*(2)F2 2812 0.000922506 - 0.759224170
34 RY*(3)F2 2813 0.000330913 - 0.968143840
35 RY*(4)F2 2814 0.000016769 - 2.612338378
36 RY*(5)F2 2815 -0.000000000 - 2.988302416
37 RY*(6)F2 2816 0.000000000 - 4.407446513
38 RY*(7)F2 2817 0.000000001 - 1.648040160
39 RY*(8)F2 2818 -0.000000000 - 2.988310002
40 RY*(9)F2 2819 0.000000000 - 4.407451269
41 RY*(10)F2 2820 0.000002639 - 1.603284163
42 RY*(11)F2 2821 0.000002811 - 3.141588939
43 RY*(12)F2 2822 0.000000092 - 4.152540903
44 RY*(13)F2 2823 0.000000000 - 2.053601670
45 RY*(14)F2 2824 0.000000000 - 9.075538096
46 RY*(15)F2 2825 0.000000000 - 2.281884066
47 RY*(16)F2 2826 0.000000000 - 9.070382141
48 RY*(17)F2 2827 -0.000000000 - 2.282087842
49 RY*(18)F2 2828 0.000000000 - 9.068345935
50 RY*(19)F2 2829 -0.000000000 - 2.055434227
51 RY*(20)F2 2830 -0.000000000 - 9.075525627
52 RY*(21)F2 2831 0.000000001 - 66.419602085
53 RY*(22)F2 2832 0.000000015 - 9.303491986
54 RY*(1)H3 2833 0.000780276 - 0.650296388
55 RY*(2)H3 2834 0.000185968 - 1.761508464
56 RY*(3)H3 2835 0.000122162 - 2.095719075
57 RY*(4)H3 2836 0.000063038 - 2.010271698
58 RY*(5)H3 2837 0.000013638 - 2.414694983
59 RY*(1)H4 2838 0.000780276 - 0.650296388
60 RY*(2)H4 2839 0.000185968 - 1.761508464
61 RY*(3)H4 2840 0.000122162 - 2.095719075
62 RY*(4)H4 2841 0.000063038 - 2.010271699
63 RY*(5)H4 2842 0.000013638 - 2.414694982
64 RY*(1)H5 2843 0.000780276 - 0.650296388
65 RY*(2)H5 2844 0.000185968 - 1.761508464
66 RY*(3)H5 2845 0.000122162 - 2.095719075
67 RY*(4)H5 2846 0.000063038 - 2.010271699
68 RY*(5)H5 2847 0.000013638 - 2.414694982
69 BD*(1)C1-F2 0.003438005 - 0.207898538
70 BD*(1)C1-H3 0.016243762 - 0.361073843
71 BD*(1)C1-H4 0.016243762 - 0.361073843
72 BD*(1)C1-H5 0.016243762 - 0.361073843

Quote

HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880