WebMO Job Summary

395652: H3N ammonia, 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 H3N
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -56.5838379709 Hartree
Dipole Moment 1.6464 Debye
Server class (397225)
CPU time 66.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 298.0644364 9.94235940385
b 298.0644364 9.94235940385
c 187.5317500 6.25538585097

Partial Charges

Atom Symbol Charge
1 N -0.674165  
2 H 0.224722  
3 H 0.224722  
4 H 0.224722  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.29533
2 A1 2 - -0.85707
3 E 2 - -0.46798
4 E 2 - -0.46798
5 A1 2 - -0.27311
6 A1 0 - 0.01108
7 E 0 - 0.0861
8 E 0 - 0.0861
9 A1 0 - 0.11376
10 E 0 - 0.14968
11 E 0 - 0.14968
12 A1 0 - 0.20004
13 E 0 - 0.48094
14 E 0 - 0.48094
15 A1 0 - 0.61161
16 E 0 - 0.69657
17 E 0 - 0.69657
18 A1 0 - 0.75544
19 E 0 - 0.87402
20 E 0 - 0.87402
21 A1 0 - 0.92511
22 A1 0 - 1.15042
23 E 0 - 1.40085
24 E 0 - 1.40085
25 A2 0 - 1.51565
26 E 0 - 1.66474
27 E 0 - 1.66474
28 A1 0 - 2.0437
29 E 0 - 2.23093
30 E 0 - 2.23093
31 A1 0 - 2.39226
32 E 0 - 2.48936
33 E 0 - 2.48936
34 E 0 - 2.57792
35 E 0 - 2.57792
36 A1 0 - 2.7937
37 A1 0 - 3.99705
38 E 0 - 4.59775
39 E 0 - 4.59775
40 E 0 - 4.82187
41 E 0 - 4.82187
42 A1 0 - 4.84221
43 E 0 - 5.21165
44 E 0 - 5.21165
45 A1 0 - 35.61372
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -1.05232  
2 H 0.35077  
3 H 0.35077  
4 H 0.35077  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999653615 - -14.117539068
2 N1 Val(2S) 1.497707538 - -0.615180337
3 N1 Ryd(3S) 0.000806162 - 0.320107280
4 N1 Ryd(4S) -0.000000000 - 2.660271698
5 N1 Ryd(5S) 0.000000000 - 33.514790274
6 N1 Val(2p) 1.346678446 - -0.184209753
7 N1 Ryd(3p) 0.002623338 - 0.430622293
8 N1 Ryd(4p) 0.000001833 - 2.222481622
9 N1 Ryd(5p) 0.000000000 - 2.534775901
10 N1 Val(2p) 1.346678446 - -0.184209753
11 N1 Ryd(3p) 0.002623338 - 0.430622293
12 N1 Ryd(4p) 0.000001833 - 2.222481622
13 N1 Ryd(5p) 0.000000000 - 2.534775901
14 N1 Val(2p) 1.840452408 - -0.229754960
15 N1 Ryd(3p) 0.008867671 - 0.384301929
16 N1 Ryd(4p) 0.000106337 - 1.978156433
17 N1 Ryd(5p) 0.000000133 - 2.460109930
18 N1 Ryd(3d) 0.000039378 - 1.840147672
19 N1 Ryd(4d) 0.000216197 - 4.698235219
20 N1 Ryd(3d) 0.001548370 - 1.769296844
21 N1 Ryd(4d) 0.000015317 - 4.645120186
22 N1 Ryd(3d) 0.001548370 - 1.769296844
23 N1 Ryd(4d) 0.000015317 - 4.645120186
24 N1 Ryd(3d) 0.000039378 - 1.840147672
25 N1 Ryd(4d) 0.000216197 - 4.698235219
26 N1 Ryd(3d) 0.002351172 - 1.571934845
27 N1 Ryd(4d) 0.000127834 - 4.547519536
28 H2 Val(1S) 0.647121137 - 0.084977801
29 H2 Ryd(2S) 0.000171262 - 0.686894666
30 H2 Ryd(3S) 0.000140247 - 1.992334225
31 H2 Ryd(2p) 0.000375675 - 1.760619856
32 H2 Ryd(2p) 0.000554388 - 2.591847301
33 H2 Ryd(2p) 0.000864414 - 1.810461071
34 H3 Val(1S) 0.647121137 - 0.084977801
35 H3 Ryd(2S) 0.000171262 - 0.686894666
36 H3 Ryd(3S) 0.000140247 - 1.992334225
37 H3 Ryd(2p) 0.000509710 - 2.384040440
38 H3 Ryd(2p) 0.000420353 - 1.968426717
39 H3 Ryd(2p) 0.000864414 - 1.810461071
40 H4 Val(1S) 0.647121137 - 0.084977801
41 H4 Ryd(2S) 0.000171262 - 0.686894666
42 H4 Ryd(3S) 0.000140247 - 1.992334225
43 H4 Ryd(2p) 0.000509710 - 2.384040440
44 H4 Ryd(2p) 0.000420353 - 1.968426717
45 H4 Ryd(2p) 0.000864414 - 1.810461071

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(H2) 1s(25.75%)p2.88(74.16%)d0.00(0.09%) 1.351867576 - -0.285851681
2 BD(1)H2(N1) 2s(99.91%)p0.00(0.09%) 0.647672730 - 0.088300755
3 BD(1)N1(H3) 1s(25.75%)p2.88(74.16%)d0.00(0.09%) 1.351867576 - -0.285851681
4 BD(1)H3(N1) 3s(99.91%)p0.00(0.09%) 0.647672730 - 0.088300755
5 BD(1)N1(H4) 1s(25.75%)p2.88(74.16%)d0.00(0.09%) 1.351867576 - -0.285851681
6 BD(1)H4(N1) 4s(99.91%)p0.00(0.09%) 0.647672730 - 0.088300755
7 CR(1)N1 s(100.00%) 1.999653551 - -14.117590882
8 LP(1)N1 s(22.69%)p3.40(77.19%)d0.01(0.12%) 1.997044605 - -0.340633645
9 RY*(1)N1 s(99.96%)p0.00(0.04%)d0.00(0.00%) 0.000000000 - 0.320718444
10 RY*(2)N1 s(100.00%) 0.000000000 - 2.660271698
11 RY*(3)N1 s(100.00%) 0.000000000 - 33.514790274
12 RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.423541436
13 RY*(5)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.222396852
14 RY*(6)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 2.534775997
15 RY*(7)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.423541436
16 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.222396852
17 RY*(9)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 2.534775997
18 RY*(10)N1 s(0.08%)p99.99(99.92%)d0.01(0.00%) 0.000006605 - 0.387489314
19 RY*(11)N1 s(0.01%)p1.00(99.99%) 0.000005880 - 1.978493456
20 RY*(12)N1 s(0.00%)p1.00(100.00%) 0.000000126 - 2.460106918
21 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.839524617
22 RY*(14)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%) -0.000000000 - 4.697358138
23 RY*(15)N1 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000000000 - 1.767998301
24 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.645078755
25 RY*(17)N1 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000000000 - 1.767970928
26 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.645070040
27 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.839599237
28 RY*(20)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 4.697319606
29 RY*(21)N1 s(0.03%)p3.33(0.09%)d99.99(99.88%) 0.000005089 - 1.573256553
30 RY*(22)N1 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000043 - 4.546962246
31 RY*(1)H2 s(15.71%)p5.37(84.29%) 0.001020185 - 1.762066200
32 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.000375675 - 1.760619856
33 RY*(3)H2 s(97.20%)p0.03(2.80%) 0.000146001 - 2.216650670
34 RY*(4)H2 s(75.57%)p0.32(24.43%) 0.000012532 - 0.790143977
35 RY*(5)H2 s(11.60%)p7.62(88.40%) -0.000000000 - 2.309353462
36 RY*(1)H3 s(15.71%)p5.37(84.29%) 0.001020185 - 1.762066200
37 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000375675 - 1.760619856
38 RY*(3)H3 s(97.20%)p0.03(2.80%) 0.000146001 - 2.216650670
39 RY*(4)H3 s(75.57%)p0.32(24.43%) 0.000012532 - 0.790143976
40 RY*(5)H3 s(11.60%)p7.62(88.40%) -0.000000000 - 2.309353463
41 RY*(1)H4 s(15.71%)p5.37(84.29%) 0.001020185 - 1.762066200
42 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000375675 - 1.760619856
43 RY*(3)H4 s(97.20%)p0.03(2.80%) 0.000146001 - 2.216650670
44 RY*(4)H4 s(75.57%)p0.32(24.43%) 0.000012532 - 0.790143976
45 RY*(5)H4 s(11.60%)p7.62(88.40%) -0.000000000 - 2.309353463

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-H2 679, 680 1.999539775 - -0.631805426
2 BD(1)N1-H3 681, 682 1.999539775 - -0.631805426
3 BD(1)N1-H4 683, 684 1.999539776 - -0.631805426
4 CR(1)N1 685 1.999653551 - -14.117590882
5 LP(1)N1 686 1.997044605 - -0.340633645
6 RY*(1)N1 687 0.000000000 - 0.320718444
7 RY*(2)N1 688 0.000000000 - 2.660271698
8 RY*(3)N1 689 0.000000000 - 33.514790274
9 RY*(4)N1 690 -0.000000000 - 0.423541436
10 RY*(5)N1 691 0.000000000 - 2.222396852
11 RY*(6)N1 692 -0.000000000 - 2.534775997
12 RY*(7)N1 693 0.000000000 - 0.423541436
13 RY*(8)N1 694 0.000000000 - 2.222396852
14 RY*(9)N1 695 -0.000000000 - 2.534775997
15 RY*(10)N1 696 0.000006605 - 0.387489314
16 RY*(11)N1 697 0.000005880 - 1.978493456
17 RY*(12)N1 698 0.000000126 - 2.460106918
18 RY*(13)N1 699 0.000000000 - 1.839524617
19 RY*(14)N1 700 -0.000000000 - 4.697358138
20 RY*(15)N1 701 0.000000000 - 1.767998301
21 RY*(16)N1 702 0.000000000 - 4.645078755
22 RY*(17)N1 703 0.000000000 - 1.767970928
23 RY*(18)N1 704 0.000000000 - 4.645070040
24 RY*(19)N1 705 0.000000000 - 1.839599237
25 RY*(20)N1 706 0.000000000 - 4.697319606
26 RY*(21)N1 707 0.000005089 - 1.573256553
27 RY*(22)N1 708 0.000000043 - 4.546962246
28 RY*(1)H2 709 0.001020185 - 1.762066200
29 RY*(2)H2 710 0.000375675 - 1.760619856
30 RY*(3)H2 711 0.000146001 - 2.216650670
31 RY*(4)H2 712 0.000012532 - 0.790143977
32 RY*(5)H2 713 -0.000000000 - 2.309353462
33 RY*(1)H3 714 0.001020185 - 1.762066200
34 RY*(2)H3 715 0.000375675 - 1.760619856
35 RY*(3)H3 716 0.000146001 - 2.216650670
36 RY*(4)H3 717 0.000012532 - 0.790143976
37 RY*(5)H3 718 -0.000000000 - 2.309353463
38 RY*(1)H4 719 0.001020185 - 1.762066200
39 RY*(2)H4 720 0.000375675 - 1.760619856
40 RY*(3)H4 721 0.000146001 - 2.216650670
41 RY*(4)H4 722 0.000012532 - 0.790143976
42 RY*(5)H4 723 -0.000000000 - 2.309353463
43 BD*(1)N1-H2 0.000000530 - 0.434254500
44 BD*(1)N1-H3 0.000000530 - 0.434254500
45 BD*(1)N1-H4 0.000000530 - 0.434254500

Quote

... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE