WebMO Job Summary

535870: C2H5Cl ethyl chloride, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C2H5Cl
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -539.426259336 Hartree
Dipole Moment 2.2693 Debye
Server batch (548923)
CPU time 34.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 31.4280106 1.04832559197
b 5.3542451 0.17859839223
c 4.8540812 0.16191472035

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.52825 Ha
2 - 2 - -10.24935 Ha
3 - 2 - -10.19499 Ha
4 - 2 - -9.44478 Ha
5 - 2 - -7.20864 Ha
6 - 2 - -7.19896 Ha
7 - 2 - -7.19887 Ha
8 - 2 - -0.84992 Ha
9 - 2 - -0.74305 Ha
10 - 2 - -0.62205 Ha
11 - 2 - -0.47702 Ha
12 - 2 - -0.45073 Ha
13 - 2 - -0.40954 Ha
14 - 2 - -0.37866 Ha
15 - 2 - -0.37095 Ha
16 - 2 - -0.2928 Ha
17 - 2 - -0.29154 Ha
18 - 0 - 0.02762 Ha
19 - 0 - 0.09666 Ha
20 - 0 - 0.13469 Ha
21 - 0 - 0.13923 Ha
22 - 0 - 0.16215 Ha
23 - 0 - 0.1751 Ha
24 - 0 - 0.20897 Ha
25 - 0 - 0.3988 Ha
26 - 0 - 0.44261 Ha
27 - 0 - 0.46722 Ha
28 - 0 - 0.46799 Ha
29 - 0 - 0.49834 Ha
30 - 0 - 0.53282 Ha
31 - 0 - 0.57636 Ha
32 - 0 - 0.61659 Ha
33 - 0 - 0.63155 Ha
34 - 0 - 0.66816 Ha
35 - 0 - 0.8421 Ha
36 - 0 - 0.86168 Ha
37 - 0 - 0.86854 Ha
38 - 0 - 0.88073 Ha
39 - 0 - 0.89524 Ha
40 - 0 - 0.90891 Ha
41 - 0 - 0.9481 Ha
42 - 0 - 0.98299 Ha
43 - 0 - 1.01398 Ha
44 - 0 - 1.02635 Ha
45 - 0 - 1.17053 Ha
46 - 0 - 1.46172 Ha
47 - 0 - 1.51501 Ha
48 - 0 - 1.56558 Ha
49 - 0 - 1.90659 Ha
50 - 0 - 1.95029 Ha
51 - 0 - 1.9598 Ha
52 - 0 - 2.19899 Ha
53 - 0 - 2.2403 Ha
54 - 0 - 2.29461 Ha
55 - 0 - 2.31352 Ha
56 - 0 - 2.56604 Ha
57 - 0 - 4.08721 Ha
58 - 0 - 4.26945 Ha
59 - 0 - 4.35943 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.70099  
2 C -0.42220  
3 Cl -0.10368  
4 H 0.24885  
5 H 0.24885  
6 H 0.24129  
7 H 0.24394  
8 H 0.24394  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994626 - -10.194958476 Hartree
2 C1 Val(2s) 1.118428928 - -0.208365207 Hartree
3 C1 Ryd(3s) 0.000580671 - 1.208547890 Hartree
4 C1 Ryd(4s) 0.000030618 - 4.225335320 Hartree
5 C1 Val(2p) 1.069559014 - -0.075298138 Hartree
6 C1 Ryd(3p) 0.001005948 - 0.530251332 Hartree
7 C1 Val(2p) 1.245758179 - -0.096937535 Hartree
8 C1 Ryd(3p) 0.001781206 - 0.624232085 Hartree
9 C1 Val(2p) 1.257964647 - -0.096530926 Hartree
10 C1 Ryd(3p) 0.001671906 - 0.617934346 Hartree
11 C1 Ryd(3d) 0.000630253 - 1.943018436 Hartree
12 C1 Ryd(3d) 0.000473037 - 1.892173124 Hartree
13 C1 Ryd(3d) 0.001103080 - 2.042924513 Hartree
14 C1 Ryd(3d) 0.000954812 - 2.118452483 Hartree
15 C1 Ryd(3d) 0.001055575 - 2.067337444 Hartree
16 C2 Cor(1s) 1.999994208 - -10.249309941 Hartree
17 C2 Val(2s) 1.120613792 - -0.258577970 Hartree
18 C2 Ryd(3s) 0.000680156 - 1.189128886 Hartree
19 C2 Ryd(4s) 0.000031763 - 4.190364044 Hartree
20 C2 Val(2p) 1.058028196 - -0.101199059 Hartree
21 C2 Ryd(3p) 0.002751458 - 0.566433569 Hartree
22 C2 Val(2p) 0.958493950 - -0.135889528 Hartree
23 C2 Ryd(3p) 0.001423859 - 0.622298862 Hartree
24 C2 Val(2p) 1.271530724 - -0.119450508 Hartree
25 C2 Ryd(3p) 0.002088665 - 0.675237376 Hartree
26 C2 Ryd(3d) 0.001506302 - 1.869829044 Hartree
27 C2 Ryd(3d) 0.000927113 - 1.878883153 Hartree
28 C2 Ryd(3d) 0.001536908 - 2.006695976 Hartree
29 C2 Ryd(3d) 0.001265755 - 2.042580868 Hartree
30 C2 Ryd(3d) 0.001324118 - 1.987676255 Hartree
31 Cl3 Cor(1s) 1.999999994 - -101.438251239 Hartree
32 Cl3 Cor(2s) 1.999996351 - -9.534485477 Hartree
33 Cl3 Val(3s) 1.869361990 - -0.714102217 Hartree
34 Cl3 Ryd(4s) 0.002573362 - 0.557538386 Hartree
35 Cl3 Ryd(5s) 0.000000665 - 4.249376366 Hartree
36 Cl3 Cor(2p) 1.999995605 - -7.200834133 Hartree
37 Cl3 Val(3p) 1.834516576 - -0.289347114 Hartree
38 Cl3 Ryd(4p) 0.001803481 - 0.517474748 Hartree
39 Cl3 Cor(2p) 1.999993585 - -7.206708677 Hartree
40 Cl3 Val(3p) 1.401062980 - -0.259413081 Hartree
41 Cl3 Ryd(4p) 0.002981777 - 0.474387903 Hartree
42 Cl3 Cor(2p) 1.999998653 - -7.198823758 Hartree
43 Cl3 Val(3p) 1.981921515 - -0.299267384 Hartree
44 Cl3 Ryd(4p) 0.001519356 - 0.496595667 Hartree
45 Cl3 Ryd(3d) 0.003080766 - 1.057144972 Hartree
46 Cl3 Ryd(3d) 0.000216595 - 0.910872653 Hartree
47 Cl3 Ryd(3d) 0.001105339 - 0.954178775 Hartree
48 Cl3 Ryd(3d) 0.002214881 - 1.004569526 Hartree
49 Cl3 Ryd(3d) 0.001332534 - 0.961457472 Hartree
50 H4 Val(1s) 0.749333696 - 0.094819323 Hartree
51 H4 Ryd(2s) 0.001817336 - 0.607061153 Hartree
52 H5 Val(1s) 0.749333696 - 0.094819323 Hartree
53 H5 Ryd(2s) 0.001817336 - 0.607061153 Hartree
54 H6 Val(1s) 0.757752826 - 0.082821395 Hartree
55 H6 Ryd(2s) 0.000962147 - 0.644737659 Hartree
56 H7 Val(1s) 0.754836792 - 0.096599873 Hartree
57 H7 Ryd(2s) 0.001221957 - 0.646391025 Hartree
58 H8 Val(1s) 0.754836792 - 0.096599873 Hartree
59 H8 Ryd(2s) 0.001221957 - 0.646391025 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994626 - -10.194958476 Hartree
2 CR(1)C2 s(100.00%) 1.999994208 - -10.249309941 Hartree
3 CR(1)Cl3 s(100.00%) 1.999999994 - -101.438251239 Hartree
4 CR(2)Cl3 s(100.00%) 1.999996351 - -9.534485477 Hartree
5 CR(3)Cl3 s(0.00%)p1.00(100.00%) 1.999995605 - -7.200834133 Hartree
6 CR(4)Cl3 s(0.00%)p1.00(100.00%) 1.999993585 - -7.206708677 Hartree
7 CR(5)Cl3 s(0.00%)p1.00(100.00%) 1.999998653 - -7.198823758 Hartree
8 LP(1)Cl3 s(84.91%)p0.18(15.08%)d0.00(0.01%) 1.996918903 - -0.679307657 Hartree
9 LP(2)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.982749606 - -0.299407566 Hartree
10 LP(3)Cl3 s(0.25%)p99.99(99.73%)d0.07(0.02%) 1.977793860 - -0.299813048 Hartree
11 BD(1)C1(C2) 1s(27.85%)p2.59(72.09%)d0.00(0.06%) 0.983360056 - -0.080506193 Hartree
12 BD(1)C2(C1) 2s(31.05%)p2.22(68.89%)d0.00(0.05%) 1.025044915 - -0.105217731 Hartree
13 BD(1)C1(H6) 1s(23.70%)p3.22(76.21%)d0.00(0.09%) 1.227971613 - -0.126299209 Hartree
14 BD(1)H6(C1) 6s(100.00%) 0.757751967 - 0.083443237 Hartree
15 BD(1)C1(H7) 1s(24.24%)p3.12(75.68%)d0.00(0.08%) 1.242760668 - -0.125097611 Hartree
16 BD(1)H7(C1) 7s(100.00%) 0.754835128 - 0.097474462 Hartree
17 BD(1)C1(H8) 1s(24.24%)p3.12(75.68%)d0.00(0.08%) 1.242760668 - -0.125097611 Hartree
18 BD(1)H8(C1) 8s(100.00%) 0.754835128 - 0.097474462 Hartree
19 BD(1)C2(Cl3) 2s(16.61%)p5.01(83.17%)d0.01(0.22%) 0.873611878 - -0.185959926 Hartree
20 BD(1)Cl3(C2) 3s(15.00%)p5.64(84.54%)d0.03(0.45%) 1.141693927 - -0.268679686 Hartree
21 BD(1)C2(H4) 2s(26.18%)p2.82(73.72%)d0.00(0.09%) 1.257584828 - -0.151851504 Hartree
22 BD(1)H4(C2) 4s(100.00%) 0.749319323 - 0.097434505 Hartree
23 BD(1)C2(H5) 2s(26.18%)p2.82(73.72%)d0.00(0.09%) 1.257584828 - -0.151851504 Hartree
24 BD(1)H5(C2) 5s(100.00%) 0.749319323 - 0.097434505 Hartree
25 RY(1)C1 s(2.69%)p34.35(92.37%)d1.84(4.94%) 0.001968636 - 0.726893613 Hartree
26 RY(2)C1 s(0.00%)p1.00(88.03%)d0.14(11.97%) 0.001682702 - 0.832736601 Hartree
27 RY(3)C1 s(58.09%)p0.13(7.46%)d0.59(34.45%) 0.000282552 - 1.614134145 Hartree
28 RY(4)C1 s(21.47%)p2.35(50.45%)d1.31(28.08%) 0.000138446 - 1.391637292 Hartree
29 RY(5)C1 s(0.00%)p1.00(11.58%)d7.64(88.42%) 0.000037021 - 1.906663683 Hartree
30 RY(6)C1 s(17.07%)p2.16(36.84%)d2.70(46.08%) 0.000035082 - 1.455230406 Hartree
31 RY(7)C1 s(56.70%)p0.15(8.26%)d0.62(35.03%) 0.000000007 - 2.712327116 Hartree
32 RY(8)C1 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000012 - 1.809349809 Hartree
33 RY(9)C1 s(18.93%)p0.24(4.59%)d4.04(76.48%) 0.000000299 - 2.239306742 Hartree
34 RY(10)C1 s(25.02%)p0.01(0.25%)d2.99(74.73%) 0.000000110 - 2.561796384 Hartree
35 RY(1)C2 s(0.22%)p99.99(80.40%)d87.07(19.37%) 0.003082733 - 0.806059839 Hartree
36 RY(2)C2 s(0.00%)p1.00(77.58%)d0.29(22.42%) 0.002426030 - 0.867036524 Hartree
37 RY(3)C2 s(10.16%)p7.71(78.32%)d1.13(11.52%) 0.001659903 - 0.893482490 Hartree
38 RY(4)C2 s(23.60%)p0.38(8.98%)d2.86(67.41%) 0.000596802 - 1.647178441 Hartree
39 RY(5)C2 s(0.00%)p1.00(3.80%)d25.33(96.20%) 0.000552745 - 2.114463155 Hartree
40 RY(6)C2 s(40.05%)p0.38(15.33%)d1.11(44.61%) 0.000055823 - 2.033707381 Hartree
41 RY(7)C2 s(72.81%)p0.08(5.77%)d0.29(21.42%) 0.000001168 - 3.423664658 Hartree
42 RY(8)C2 s(0.00%)p1.00(18.74%)d4.34(81.26%) 0.000000154 - 1.573847377 Hartree
43 RY(9)C2 s(50.36%)p0.16(7.88%)d0.83(41.76%) 0.000000913 - 1.608627659 Hartree
44 RY(10)C2 s(2.76%)p1.33(3.68%)d33.88(93.56%) 0.000000040 - 2.040824106 Hartree
45 RY(1)Cl3 s(0.00%)p1.00(50.75%)d0.97(49.25%) 0.001994220 - 0.654461357 Hartree
46 RY(2)Cl3 s(1.02%)p48.73(49.85%)d48.02(49.13%) 0.001922138 - 0.662265365 Hartree
47 RY(3)Cl3 s(26.28%)p2.00(52.47%)d0.81(21.25%) 0.000570929 - 0.523118135 Hartree
48 RY(4)Cl3 s(1.29%)p16.12(20.74%)d60.62(77.98%) 0.000024155 - 1.041893517 Hartree
49 RY(5)Cl3 s(0.00%)p1.00(0.52%)d99.99(99.48%) 0.000018742 - 0.895949255 Hartree
50 RY(6)Cl3 s(57.12%)p0.46(26.02%)d0.30(16.86%) 0.000004673 - 0.642731702 Hartree
51 RY(7)Cl3 s(68.56%)p0.11(7.22%)d0.35(24.22%) 0.000000020 - 3.150318225 Hartree
52 RY(8)Cl3 s(0.00%)p1.00(48.74%)d1.05(51.26%) 0.000000237 - 0.811376664 Hartree
53 RY(9)Cl3 s(17.03%)p1.86(31.70%)d3.01(51.26%) 0.000000330 - 0.955954474 Hartree
54 RY(10)Cl3 s(28.53%)p0.44(12.64%)d2.06(58.82%) 0.000000077 - 1.830605936 Hartree
55 RY(1)H4 s(100.00%) 0.001831708 - 0.604445971 Hartree
56 RY(1)H5 s(100.00%) 0.001831708 - 0.604445971 Hartree
57 RY(1)H6 s(100.00%) 0.000963006 - 0.644115816 Hartree
58 RY(1)H7 s(100.00%) 0.001223621 - 0.645516435 Hartree
59 RY(1)H8 s(100.00%) 0.001223621 - 0.645516435 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994626 - -10.194958476 Hartree
2 CR(1)C2 2 1.999994208 - -10.249309941 Hartree
3 CR(1)Cl3 3 1.999999994 - -101.438251239 Hartree
4 CR(2)Cl3 4 1.999996351 - -9.534485477 Hartree
5 CR(3)Cl3 5 1.999995605 - -7.200834133 Hartree
6 CR(4)Cl3 6 1.999993585 - -7.206708677 Hartree
7 CR(5)Cl3 7 1.999998653 - -7.198823758 Hartree
8 LP(1)Cl3 8 1.996918903 - -0.679307657 Hartree
9 LP(2)Cl3 9 1.982749606 - -0.299407566 Hartree
10 LP(3)Cl3 10 1.977793860 - -0.299813048 Hartree
11 BD(1)C1-C2 11, 12 1.996196166 - -0.557677192 Hartree
12 BD(1)C1-H6 13, 14 1.977872069 - -0.479455997 Hartree
13 BD(1)C1-H7 15, 16 1.990289755 - -0.477502672 Hartree
14 BD(1)C1-H8 17, 18 1.990289755 - -0.477502672 Hartree
15 BD(1)C2-Cl3 19, 20 1.992060734 - -0.559891616 Hartree
16 BD(1)C2-H4 21, 22 1.990016190 - -0.507010779 Hartree
17 BD(1)C2-H5 23, 24 1.990016190 - -0.507010779 Hartree
18 BD*(1)C1-C2 0.012208804 - 0.371953268 Hartree
19 BD*(1)C1-H6 0.007851510 - 0.436600026 Hartree
20 BD*(1)C1-H7 0.007306041 - 0.449879524 Hartree
21 BD*(1)C1-H8 0.007306041 - 0.449879524 Hartree
22 BD*(1)C2-Cl3 0.023245070 - 0.105252004 Hartree
23 BD*(1)C2-H4 0.016887961 - 0.452593781 Hartree
24 BD*(1)C2-H5 0.016887961 - 0.452593781 Hartree
25 RY(1)C1 25 0.001968636 - 0.726893613 Hartree
26 RY(2)C1 26 0.001682702 - 0.832736601 Hartree
27 RY(3)C1 27 0.000282552 - 1.614134145 Hartree
28 RY(4)C1 28 0.000138446 - 1.391637292 Hartree
29 RY(5)C1 29 0.000037021 - 1.906663683 Hartree
30 RY(6)C1 30 0.000035082 - 1.455230406 Hartree
31 RY(7)C1 31 0.000000007 - 2.712327116 Hartree
32 RY(8)C1 32 0.000000012 - 1.809349809 Hartree
33 RY(9)C1 33 0.000000299 - 2.239306742 Hartree
34 RY(10)C1 34 0.000000110 - 2.561796384 Hartree
35 RY(1)C2 35 0.003082733 - 0.806059839 Hartree
36 RY(2)C2 36 0.002426030 - 0.867036524 Hartree
37 RY(3)C2 37 0.001659903 - 0.893482490 Hartree
38 RY(4)C2 38 0.000596802 - 1.647178441 Hartree
39 RY(5)C2 39 0.000552745 - 2.114463155 Hartree
40 RY(6)C2 40 0.000055823 - 2.033707381 Hartree
41 RY(7)C2 41 0.000001168 - 3.423664658 Hartree
42 RY(8)C2 42 0.000000154 - 1.573847377 Hartree
43 RY(9)C2 43 0.000000913 - 1.608627659 Hartree
44 RY(10)C2 44 0.000000040 - 2.040824106 Hartree
45 RY(1)Cl3 45 0.001994220 - 0.654461357 Hartree
46 RY(2)Cl3 46 0.001922138 - 0.662265365 Hartree
47 RY(3)Cl3 47 0.000570929 - 0.523118135 Hartree
48 RY(4)Cl3 48 0.000024155 - 1.041893517 Hartree
49 RY(5)Cl3 49 0.000018742 - 0.895949255 Hartree
50 RY(6)Cl3 50 0.000004673 - 0.642731702 Hartree
51 RY(7)Cl3 51 0.000000020 - 3.150318225 Hartree
52 RY(8)Cl3 52 0.000000237 - 0.811376664 Hartree
53 RY(9)Cl3 53 0.000000330 - 0.955954474 Hartree
54 RY(10)Cl3 54 0.000000077 - 1.830605936 Hartree
55 RY(1)H4 55 0.001831708 - 0.604445971 Hartree
56 RY(1)H5 56 0.001831708 - 0.604445971 Hartree
57 RY(1)H6 57 0.000963006 - 0.644115816 Hartree
58 RY(1)H7 58 0.001223621 - 0.645516435 Hartree
59 RY(1)H8 59 0.001223621 - 0.645516435 Hartree

Quote

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980