WebMO Job Summary

385861: N2, 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) Geom=Connectivity
Method B3LYP
Stoichiometry N2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -109.563480737 Hartree
Dipole Moment 0.0000 Debye
Server class (387444)
CPU time 65.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 60.5841228 2.02086881052
c 60.5841228 2.02086881052

Partial Charges

Atom Symbol Charge
1 N -0.000000  
2 N -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGG 2 α -14.42179
2 SGU 2 α -14.41995
3 SGG 2 α -1.14036
4 SGU 2 α -0.55968
5 PIU 2 α -0.47675
6 PIU 2 α -0.47675
7 SGG 2 α -0.44175
8 PIG 0 α -0.03513
9 PIG 0 α -0.03513
10 SGG 0 α 0.06314
11 SGU 0 α 0.07837
12 PIU 0 α 0.09117
13 PIU 0 α 0.09117
14 SGG 0 α 0.14142
15 PIG 0 α 0.17226
16 PIG 0 α 0.17226
17 SGU 0 α 0.25914
18 SGU 0 α 0.49444
19 SGG 0 α 0.66229
20 PIU 0 α 0.69684
21 PIU 0 α 0.69684
22 PIG 0 α 0.80095
23 PIG 0 α 0.80095
24 DLTG 0 α 0.80741
25 DLTG 0 α 0.80741
26 SGU 0 α 0.84866
27 SGG 0 α 0.86907
28 PIU 0 α 1.08216
29 PIU 0 α 1.08216
30 SGU 0 α 1.18802
31 DLTU 0 α 1.23672
32 DLTU 0 α 1.23672
33 PIG 0 α 1.74927
34 PIG 0 α 1.74927
35 SGG 0 α 1.81635
36 SGU 0 α 1.99424
37 PIU 0 α 3.64731
38 PIU 0 α 3.64731
39 PIG 0 α 3.92728
40 PIG 0 α 3.92728
41 SGG 0 α 3.99872
42 PIU 0 α 4.34154
43 PIU 0 α 4.34154
44 SGG 0 α 4.35863
45 DLTG 0 α 4.58514
46 DLTG 0 α 4.58514
47 SGU 0 α 4.64548
48 DLTU 0 α 4.75104
49 DLTU 0 α 4.75104
50 PIG 0 α 5.23276
51 PIG 0 α 5.23276
52 SGU 0 α 6.21972
53 SGG 0 α 35.0879
54 SGU 0 α 36.01035
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.00000  
2 N -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999693329 - -14.200746465
2 N1 Val(2S) 1.607862320 - -0.656249153
3 N1 Ryd(3S) 0.028539903 - 0.666612101
4 N1 Ryd(4S) 0.000172662 - 1.521507813
5 N1 Ryd(5S) 0.000000129 - 34.315087397
6 N1 Val(2p) 0.995305150 - -0.231436683
7 N1 Ryd(4p) 0.000027332 - 0.871140563
8 N1 Ryd(5p) 0.000009246 - 3.094005989
9 N1 Ryd(3p) 0.000004942 - 0.734622145
10 N1 Val(2p) 0.995305150 - -0.231436683
11 N1 Ryd(4p) 0.000027332 - 0.871140563
12 N1 Ryd(5p) 0.000009246 - 3.094005989
13 N1 Ryd(3p) 0.000004942 - 0.734622145
14 N1 Val(2p) 1.349869841 - -0.207246958
15 N1 Ryd(3p) 0.006247088 - 0.917952294
16 N1 Ryd(5p) 0.000090211 - 3.418391989
17 N1 Ryd(4p) 0.000041109 - 1.054600992
18 N1 Ryd(3d) 0.000000000 - 1.520439593
19 N1 Ryd(4d) 0.000000000 - 4.169714261
20 N1 Ryd(3d) 0.004649227 - 1.972404882
21 N1 Ryd(4d) 0.000004103 - 4.174094607
22 N1 Ryd(3d) 0.004649227 - 1.972404882
23 N1 Ryd(4d) 0.000004103 - 4.174094607
24 N1 Ryd(3d) 0.000000000 - 1.520439597
25 N1 Ryd(4d) -0.000000000 - 4.169714281
26 N1 Ryd(3d) 0.007445667 - 2.599646444
27 N1 Ryd(4d) 0.000037740 - 4.446643464
28 N2 Cor(1S) 1.999693329 - -14.200746465
29 N2 Val(2S) 1.607862320 - -0.656249153
30 N2 Ryd(3S) 0.028539903 - 0.666612101
31 N2 Ryd(4S) 0.000172662 - 1.521507805
32 N2 Ryd(5S) 0.000000129 - 34.315087405
33 N2 Val(2p) 0.995305150 - -0.231436683
34 N2 Ryd(4p) 0.000027332 - 0.871140563
35 N2 Ryd(5p) 0.000009246 - 3.094005989
36 N2 Ryd(3p) 0.000004942 - 0.734622145
37 N2 Val(2p) 0.995305150 - -0.231436683
38 N2 Ryd(4p) 0.000027332 - 0.871140563
39 N2 Ryd(5p) 0.000009246 - 3.094005989
40 N2 Ryd(3p) 0.000004942 - 0.734622145
41 N2 Val(2p) 1.349869841 - -0.207246958
42 N2 Ryd(3p) 0.006247088 - 0.917952294
43 N2 Ryd(5p) 0.000090211 - 3.418391989
44 N2 Ryd(4p) 0.000041109 - 1.054600992
45 N2 Ryd(3d) 0.000000000 - 1.520439593
46 N2 Ryd(4d) 0.000000000 - 4.169714261
47 N2 Ryd(3d) 0.004649227 - 1.972404882
48 N2 Ryd(4d) 0.000004103 - 4.174094607
49 N2 Ryd(3d) 0.004649227 - 1.972404882
50 N2 Ryd(4d) 0.000004103 - 4.174094607
51 N2 Ryd(3d) 0.000000000 - 1.520439597
52 N2 Ryd(4d) -0.000000000 - 4.169714281
53 N2 Ryd(3d) 0.007445667 - 2.599646444
54 N2 Ryd(4d) 0.000037740 - 4.446643464

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%) 1.000000000 α -0.229384626
2 BD(1)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%) 1.000000000 α -0.229384626
3 BD(2)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%) 1.000000000 α -0.229384626
4 BD(2)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%) 1.000000000 α -0.229384626
5 BD(3)N1(N2) 1s(39.64%)p1.51(59.83%)d0.01(0.53%) 1.000000960 α -0.183643422
6 BD(3)N2(N1) 2s(39.64%)p1.51(59.83%)d0.01(0.53%) 1.000000960 α -0.183643422
7 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999692613 α -14.201485095
8 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999692613 α -14.201485095
9 LP(1)N1 s(62.01%)p0.61(37.89%)d0.00(0.10%) 1.991848296 α -0.641582544
10 LP(1)N2 s(62.01%)p0.61(37.89%)d0.00(0.10%) 1.991848296 α -0.641582544
11 RY*(1)N1 s(61.41%)p0.61(37.18%)d0.02(1.41%) 0.008337058 α 0.711573447
12 RY*(2)N1 s(32.96%)p1.11(36.60%)d0.92(30.44%) 0.000115973 α 0.971359452
13 RY*(3)N1 s(99.94%)p0.00(0.03%)d0.00(0.03%) 0.000000011 α 34.379555177
14 RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 0.871960749
15 RY*(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 3.094025403
16 RY*(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.734543321
17 RY*(7)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.871960749
18 RY*(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 3.094025403
19 RY*(9)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.734543321
20 RY*(10)N1 s(71.06%)p0.00(0.18%)d0.40(28.77%) 0.000000402 α 2.283178160
21 RY*(11)N1 s(4.72%)p19.57(92.32%)d0.63(2.97%) 0.000000579 α 3.380631025
22 RY*(12)N1 s(0.09%)p99.99(99.90%)d0.03(0.00%) 0.000001649 α 1.008318605
23 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.520439593
24 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.169714261
25 RY*(15)N1 s(0.00%)p1.00(0.46%)d99.99(99.54%) -0.000000000 α 1.969703845
26 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.173982812
27 RY*(17)N1 s(0.00%)p1.00(0.46%)d99.99(99.54%) -0.000000000 α 1.969703845
28 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.173982812
29 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.520439597
30 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.169714281
31 RY*(21)N1 s(27.59%)p1.31(36.02%)d1.32(36.39%) 0.000002433 α 1.624489581
32 RY*(22)N1 s(0.59%)p0.09(0.05%)d99.99(99.36%) 0.000000027 α 4.543805528
33 RY*(1)N2 s(61.41%)p0.61(37.18%)d0.02(1.41%) 0.008337058 α 0.711573447
34 RY*(2)N2 s(32.96%)p1.11(36.60%)d0.92(30.44%) 0.000115973 α 0.971359452
35 RY*(3)N2 s(99.94%)p0.00(0.03%)d0.00(0.03%) 0.000000011 α 34.379555185
36 RY*(4)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 0.871960749
37 RY*(5)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 3.094025402
38 RY*(6)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.734543321
39 RY*(7)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.871960749
40 RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 3.094025402
41 RY*(9)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.734543321
42 RY*(10)N2 s(71.06%)p0.00(0.18%)d0.40(28.77%) 0.000000402 α 2.283178158
43 RY*(11)N2 s(4.72%)p19.57(92.32%)d0.63(2.97%) 0.000000579 α 3.380631024
44 RY*(12)N2 s(0.09%)p99.99(99.90%)d0.03(0.00%) 0.000001649 α 1.008318605
45 RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.520439593
46 RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.169714261
47 RY*(15)N2 s(0.00%)p1.00(0.46%)d99.99(99.54%) -0.000000000 α 1.969703845
48 RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.173982812
49 RY*(17)N2 s(0.00%)p1.00(0.46%)d99.99(99.54%) -0.000000000 α 1.969703845
50 RY*(18)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.173982812
51 RY*(19)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.520439597
52 RY*(20)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 4.169714281
53 RY*(21)N2 s(27.59%)p1.31(36.02%)d1.32(36.39%) 0.000002433 α 1.624489577
54 RY*(22)N2 s(0.59%)p0.09(0.05%)d99.99(99.36%) 0.000000027 α 4.543805528

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-N2 284, 285 1.999999999 α -0.476752486
2 BD(2)N1-N2 286, 287 1.999999999 α -0.476752486
3 BD(3)N1-N2 288, 289 1.999999999 α -1.278728497
4 CR(1)N1 290 1.999692613 α -14.201485095
5 CR(1)N2 291 1.999692612 α -14.201485087
6 LP(1)N1 292 1.991848296 α -0.641582544
7 LP(1)N2 293 1.991848295 α -0.641582543
8 RY*(1)N1 294 0.008337058 α 0.711573447
9 RY*(2)N1 295 0.000115973 α 0.971359452
10 RY*(3)N1 296 0.000000011 α 34.379555177
11 RY*(4)N1 297 0.000000000 α 0.871960749
12 RY*(5)N1 298 -0.000000000 α 3.094025403
13 RY*(6)N1 299 -0.000000000 α 0.734543321
14 RY*(7)N1 300 0.000000000 α 0.871960749
15 RY*(8)N1 301 0.000000000 α 3.094025403
16 RY*(9)N1 302 -0.000000000 α 0.734543321
17 RY*(10)N1 303 0.000000402 α 2.283178160
18 RY*(11)N1 304 0.000000579 α 3.380631025
19 RY*(12)N1 305 0.000001649 α 1.008318605
20 RY*(13)N1 306 0.000000000 α 1.520439593
21 RY*(14)N1 307 0.000000000 α 4.169714261
22 RY*(15)N1 308 -0.000000000 α 1.969703845
23 RY*(16)N1 309 0.000000000 α 4.173982812
24 RY*(17)N1 310 -0.000000000 α 1.969703845
25 RY*(18)N1 311 -0.000000000 α 4.173982812
26 RY*(19)N1 312 0.000000000 α 1.520439597
27 RY*(20)N1 313 -0.000000000 α 4.169714281
28 RY*(21)N1 314 0.000002433 α 1.624489581
29 RY*(22)N1 315 0.000000027 α 4.543805528
30 RY*(1)N2 316 0.008337058 α 0.711573447
31 RY*(2)N2 317 0.000115973 α 0.971359452
32 RY*(3)N2 318 0.000000011 α 34.379555185
33 RY*(4)N2 319 -0.000000000 α 0.871960749
34 RY*(5)N2 320 -0.000000000 α 3.094025402
35 RY*(6)N2 321 -0.000000000 α 0.734543321
36 RY*(7)N2 322 -0.000000000 α 0.871960749
37 RY*(8)N2 323 -0.000000000 α 3.094025402
38 RY*(9)N2 324 -0.000000000 α 0.734543321
39 RY*(10)N2 325 0.000000402 α 2.283178158
40 RY*(11)N2 326 0.000000579 α 3.380631024
41 RY*(12)N2 327 0.000001649 α 1.008318605
42 RY*(13)N2 328 0.000000000 α 1.520439593
43 RY*(14)N2 329 0.000000000 α 4.169714261
44 RY*(15)N2 330 -0.000000000 α 1.969703845
45 RY*(16)N2 331 -0.000000000 α 4.173982812
46 RY*(17)N2 332 -0.000000000 α 1.969703845
47 RY*(18)N2 333 -0.000000000 α 4.173982812
48 RY*(19)N2 334 0.000000000 α 1.520439597
49 RY*(20)N2 335 -0.000000000 α 4.169714281
50 RY*(21)N2 336 0.000002433 α 1.624489577
51 RY*(22)N2 337 0.000000027 α 4.543805528
52 BD*(1)N1-N2 -0.000000000 α 0.017983234
53 BD*(2)N1-N2 -0.000000000 α 0.017983234
54 BD*(3)N1-N2 0.000001921 α 0.911441653

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