WebMO Job Summary

33563: Kr (singlet), 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 Kr
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -2753.75145577 Hartree
Dipole Moment 0.0000 Debye
Server class (34168)
CPU time 2.2 sec

Partial Charges

Atom Symbol Charge
1 Kr -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -512.74647
2 A1G 2 α -67.12936
3 T1U 2 α -60.70459
4 T1U 2 α -60.70459
5 T1U 2 α -60.70459
6 A1G 2 α -9.64995
7 T1U 2 α -7.35264
8 T1U 2 α -7.35264
9 T1U 2 α -7.35264
10 T2G 2 α -3.22568
11 T2G 2 α -3.22568
12 T2G 2 α -3.22568
13 EG 2 α -3.22568
14 EG 2 α -3.22568
15 A1G 2 α -0.89178
16 T1U 2 α -0.38523
17 T1U 2 α -0.38523
18 T1U 2 α -0.38523
19 A1G 0 α 0.01071
20 T1U 0 α 0.05618
21 T1U 0 α 0.05618
22 T1U 0 α 0.05618
23 T2G 0 α 0.25808
24 T2G 0 α 0.25808
25 T2G 0 α 0.25808
26 EG 0 α 0.25808
27 EG 0 α 0.25808
28 T1U 0 α 0.42418
29 T1U 0 α 0.42418
30 T1U 0 α 0.42418
31 A1G 0 α 0.69452
32 T2G 0 α 1.44238
33 T2G 0 α 1.44238
34 T2G 0 α 1.44238
35 EG 0 α 1.44238
36 EG 0 α 1.44238
37 T1U 0 α 1.99621
38 T1U 0 α 1.99621
39 T1U 0 α 1.99621
40 T2G 0 α 5.42865
41 T2G 0 α 5.42865
42 T2G 0 α 5.42865
43 EG 0 α 5.42865
44 EG 0 α 5.42865
45 T1U 0 α 8.11638
46 T1U 0 α 8.11638
47 T1U 0 α 8.11638
48 A1G 0 α 8.5717
49 A1G 0 α 60.10103
50 T1U 0 α 297.44945
51 T1U 0 α 297.44945
52 T1U 0 α 297.449451084
53 A1G 0 α 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Kr -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Kr1 Cor(1S) 2.000000000 - -369.305428438
2 Kr1 Cor(3S) 2.000000000 - -62.764238361
3 Kr1 Cor(2S) 2.000000000 - -136.337747278
4 Kr1 Val(4S) 2.000000000 - -22.010143049
5 Kr1 Ryd(8S) -0.000000000 - 130.571246961
6 Kr1 Ryd(5S) -0.000000000 - 22.478730476
7 Kr1 Ryd(6S) 0.000000000 - 36.454006174
8 Kr1 Ryd(9S) 0.000000000 - 883.848861514
9 Kr1 Ryd(7S) 0.000000000 - 80.951227202
10 Kr1 Cor(4p) 2.000000000 - -0.622557259
11 Kr1 Cor(3p) 2.000000000 - -21.708584614
12 Kr1 Val(2p) 2.000000000 - -46.111311884
13 Kr1 Ryd(7p) -0.000000000 - 22.120336788
14 Kr1 Ryd(6p) -0.000000000 - 4.984147650
15 Kr1 Ryd(5p) 0.000000000 - 2.114060187
16 Kr1 Ryd(9p) 0.000000000 - 228.815696816
17 Kr1 Ryd(8p) 0.000000000 - 50.008149809
18 Kr1 Cor(4p) 2.000000000 - -0.622557259
19 Kr1 Cor(3p) 2.000000000 - -21.708584614
20 Kr1 Val(2p) 2.000000000 - -46.111311884
21 Kr1 Ryd(7p) -0.000000000 - 22.120336788
22 Kr1 Ryd(6p) -0.000000000 - 4.984147650
23 Kr1 Ryd(5p) 0.000000000 - 2.114060187
24 Kr1 Ryd(9p) 0.000000000 - 228.815696816
25 Kr1 Ryd(8p) 0.000000000 - 50.008149809
26 Kr1 Cor(4p) 2.000000000 - -0.622557259
27 Kr1 Cor(3p) 2.000000000 - -21.708584614
28 Kr1 Val(2p) 2.000000000 - -46.111311884
29 Kr1 Ryd(7p) -0.000000000 - 22.120336788
30 Kr1 Ryd(6p) 0.000000000 - 4.984147650
31 Kr1 Ryd(5p) -0.000000000 - 2.114060187
32 Kr1 Ryd(9p) 0.000000000 - 228.815696816
33 Kr1 Ryd(8p) -0.000000000 - 50.008149809
34 Kr1 Cor(3d) 2.000000000 - -3.225682871
35 Kr1 Ryd(6d) -0.000000000 - 5.262755178
36 Kr1 Ryd(5d) -0.000000000 - 1.295823312
37 Kr1 Ryd(4d) -0.000000000 - 0.570536311
38 Kr1 Cor(3d) 2.000000000 - -3.225682871
39 Kr1 Ryd(6d) -0.000000000 - 5.262755178
40 Kr1 Ryd(5d) -0.000000000 - 1.295823312
41 Kr1 Ryd(4d) 0.000000000 - 0.570536311
42 Kr1 Cor(3d) 2.000000000 - -3.225682871
43 Kr1 Ryd(6d) -0.000000000 - 5.262755178
44 Kr1 Ryd(5d) -0.000000000 - 1.295823312
45 Kr1 Ryd(4d) 0.000000000 - 0.570536311
46 Kr1 Cor(3d) 2.000000000 - -3.225682870
47 Kr1 Ryd(6d) 0.000000000 - 5.262755178
48 Kr1 Ryd(5d) 0.000000000 - 1.295823312
49 Kr1 Ryd(4d) 0.000000000 - 0.570536311
50 Kr1 Cor(3d) 2.000000000 - -3.225682870
51 Kr1 Ryd(6d) -0.000000000 - 5.262755178
52 Kr1 Ryd(5d) 0.000000000 - 1.295823312
53 Kr1 Ryd(4d) 0.000000000 - 0.570536311

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Kr1 s(100.00%) 2.000000000 α -369.305428438
2 CR(2)Kr1 s(100.00%) 2.000000000 α -62.764238361
3 CR(3)Kr1 s(100.00%) 2.000000000 α -136.337747278
4 CR(4)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.622557259
5 CR(5)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -21.708584614
6 CR(6)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.622557259
7 CR(7)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -21.708584614
8 CR(8)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.622557259
9 CR(9)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -21.708584614
10 CR(10)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -3.225682871
11 CR(11)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -3.225682871
12 CR(12)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -3.225682871
13 CR(13)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -3.225682870
14 CR(14)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -3.225682870
15 LP(1)Kr1 s(100.00%) 2.000000000 α -22.010143049
16 LP(2)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -46.111311884
17 LP(3)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -46.111311884
18 LP(4)Kr1 s(0.00%)p1.00(100.00%) 2.000000000 α -46.111311884
19 RY*(1)Kr1 s(100.00%) -0.000000000 α 130.571246961
20 RY*(2)Kr1 s(100.00%) -0.000000000 α 22.478730476
21 RY*(3)Kr1 s(100.00%) 0.000000000 α 36.454006174
22 RY*(4)Kr1 s(100.00%) 0.000000000 α 883.848861514
23 RY*(5)Kr1 s(100.00%) 0.000000000 α 80.951227202
24 RY*(6)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 22.120336788
25 RY*(7)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.984147650
26 RY*(8)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.114060187
27 RY*(9)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 228.815696816
28 RY*(10)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 50.008149809
29 RY*(11)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 22.120336788
30 RY*(12)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.984147650
31 RY*(13)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.114060187
32 RY*(14)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 228.815696816
33 RY*(15)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 50.008149809
34 RY*(16)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 22.120336788
35 RY*(17)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.984147650
36 RY*(18)Kr1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.114060187
37 RY*(19)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 228.815696816
38 RY*(20)Kr1 s(0.00%)p1.00(100.00%) -0.000000000 α 50.008149809
39 RY*(21)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.262755178
40 RY*(22)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.295823312
41 RY*(23)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.570536311
42 RY*(24)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.262755178
43 RY*(25)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.295823312
44 RY*(26)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.570536311
45 RY*(27)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.262755178
46 RY*(28)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.295823312
47 RY*(29)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.570536311
48 RY*(30)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 5.262755178
49 RY*(31)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.295823312
50 RY*(32)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.570536311
51 RY*(33)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.262755178
52 RY*(34)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.295823312
53 RY*(35)Kr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.570536311

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Kr1 4208 2.000000000 α -369.305428438
2 CR(2)Kr1 4209 2.000000000 α -62.764238361
3 CR(3)Kr1 4210 2.000000000 α -136.337747278
4 CR(4)Kr1 4211 2.000000000 α -0.622557259
5 CR(5)Kr1 4212 2.000000000 α -21.708584614
6 CR(6)Kr1 4213 2.000000000 α -0.622557259
7 CR(7)Kr1 4214 2.000000000 α -21.708584614
8 CR(8)Kr1 4215 2.000000000 α -0.622557259
9 CR(9)Kr1 4216 2.000000000 α -21.708584614
10 CR(10)Kr1 4217 2.000000000 α -3.225682871
11 CR(11)Kr1 4218 2.000000000 α -3.225682871
12 CR(12)Kr1 4219 2.000000000 α -3.225682871
13 CR(13)Kr1 4220 2.000000000 α -3.225682870
14 CR(14)Kr1 4221 2.000000000 α -3.225682870
15 LP(1)Kr1 4222 2.000000000 α -22.010143049
16 LP(2)Kr1 4223 2.000000000 α -46.111311884
17 LP(3)Kr1 4224 2.000000000 α -46.111311884
18 LP(4)Kr1 4225 2.000000000 α -46.111311884
19 RY*(1)Kr1 4226 -0.000000000 α 130.571246961
20 RY*(2)Kr1 4227 -0.000000000 α 22.478730476
21 RY*(3)Kr1 4228 0.000000000 α 36.454006174
22 RY*(4)Kr1 4229 0.000000000 α 883.848861514
23 RY*(5)Kr1 4230 0.000000000 α 80.951227202
24 RY*(6)Kr1 4231 0.000000000 α 22.120336788
25 RY*(7)Kr1 4232 -0.000000000 α 4.984147650
26 RY*(8)Kr1 4233 0.000000000 α 2.114060187
27 RY*(9)Kr1 4234 0.000000000 α 228.815696816
28 RY*(10)Kr1 4235 0.000000000 α 50.008149809
29 RY*(11)Kr1 4236 -0.000000000 α 22.120336788
30 RY*(12)Kr1 4237 -0.000000000 α 4.984147650
31 RY*(13)Kr1 4238 0.000000000 α 2.114060187
32 RY*(14)Kr1 4239 0.000000000 α 228.815696816
33 RY*(15)Kr1 4240 0.000000000 α 50.008149809
34 RY*(16)Kr1 4241 -0.000000000 α 22.120336788
35 RY*(17)Kr1 4242 0.000000000 α 4.984147650
36 RY*(18)Kr1 4243 0.000000000 α 2.114060187
37 RY*(19)Kr1 4244 -0.000000000 α 228.815696816
38 RY*(20)Kr1 4245 -0.000000000 α 50.008149809
39 RY*(21)Kr1 4246 -0.000000000 α 5.262755178
40 RY*(22)Kr1 4247 -0.000000000 α 1.295823312
41 RY*(23)Kr1 4248 -0.000000000 α 0.570536311
42 RY*(24)Kr1 4249 -0.000000000 α 5.262755178
43 RY*(25)Kr1 4250 -0.000000000 α 1.295823312
44 RY*(26)Kr1 4251 -0.000000000 α 0.570536311
45 RY*(27)Kr1 4252 -0.000000000 α 5.262755178
46 RY*(28)Kr1 4253 -0.000000000 α 1.295823312
47 RY*(29)Kr1 4254 -0.000000000 α 0.570536311
48 RY*(30)Kr1 4255 0.000000000 α 5.262755178
49 RY*(31)Kr1 4256 0.000000000 α 1.295823312
50 RY*(32)Kr1 4257 0.000000000 α 0.570536311
51 RY*(33)Kr1 4258 -0.000000000 α 5.262755178
52 RY*(34)Kr1 4259 0.000000000 α 1.295823312
53 RY*(35)Kr1 4260 0.000000000 α 0.570536311

Quote

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft