WebMO Job Summary

33246: Si (triplet), 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 Si(3)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -289.394467803 Hartree
Dipole Moment 0.0000 Debye
Server class (33762)
CPU time 1.9 sec

Partial Charges

Atom Symbol Charge
1 Si 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -66.14315
2 A1G 1 α -5.30866
3 T1U 1 α -3.67023
4 T1U 1 α -3.66685
5 T1U 1 α -3.66685
6 T2G 1 α -0.45592
7 - 1 α -0.19415
8 - 1 α -0.19415
9 - 0 α -0.12913
10 A1G 0 α 0.01397
11 - 0 α 0.04614
12 - 0 α 0.04614
13 - 0 α 0.04956
14 T2G 0 α 0.26067
15 T2G 0 α 0.26067
16 T2G 0 α 0.26618
17 T2G 0 α 0.26618
18 T2G 0 α 0.27463
19 - 0 α 0.27824
20 - 0 α 0.27824
21 - 0 α 0.28285
22 A1G 0 α 0.39239
23 T1U 0 α 1.19048
24 T1U 0 α 1.19048
25 T1U 0 α 1.19151
26 T2G 0 α 1.59105
27 T2G 0 α 1.59105
28 EG 0 α 1.59136
29 EG 0 α 1.59634
30 T2G 0 α 1.59634
31 A1G 0 α 5.19265
32 T1U 0 α 11.24601
33 T1U 0 α 11.24744
34 T1U 0 α 11.24744
35 A1G 0 α 140.58508
36 A1G 1 β -66.13635
37 A1G 1 β -5.30205
38 T1U 1 β -3.66674
39 T1U 1 β -3.65328
40 T1U 1 β -3.65328
41 - 1 β -0.39171
42 - 0 β -0.11289
43 - 0 β -0.08258
44 - 0 β -0.08258
45 - 0 β 0.02105
46 - 0 β 0.05108
47 - 0 β 0.05723
48 - 0 β 0.05723
49 - 0 β 0.28801
50 - 0 β 0.30064
51 - 0 β 0.30488
52 - 0 β 0.30488
53 T2G 0 β 0.30811
54 T2G 0 β 0.30811
55 T2G 0 β 0.33332
56 - 0 β 0.33332
57 - 0 β 0.41535
58 T1U 0 β 1.19873
59 T1U 0 β 1.2261
60 T1U 0 β 1.2261
61 - 0 β 1.59947
62 T2G 0 β 1.60657
63 T2G 0 β 1.60657
64 T2G 0 β 1.62846
65 - 0 β 1.62846
66 A1G 0 β 5.20771
67 T1U 0 β 11.25095
68 T1U 0 β 11.26576
69 T1U 0 β 11.26576
70 A1G 0 β 140.59148
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Si -1.00000  

Natural Population Analysis

Atom Symbol Charge
1 Si 1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Si1 Cor(1S) 0.999999999 - -66.138973482
2 Si1 Cor(2S) 0.999999377 - -5.311963569
3 Si1 Val(3S) 0.999628335 - -0.456519218
4 Si1 Ryd(4S) 0.000049428 - 0.246220716
5 Si1 Ryd(5S) 0.000000081 - 4.978996173
6 Si1 Ryd(6S) 0.000000000 - 37.582074485
7 Si1 Ryd(7S) 0.000000000 - 103.376746001
8 Si1 Cor(2p) 0.999999346 - -3.670228349
9 Si1 Ryd(3p) 0.000000269 - -0.128381602
10 Si1 Val(6p) 0.000000320 - 3.977176120
11 Si1 Ryd(7p) 0.000000064 - 5.064835293
12 Si1 Ryd(4p) -0.000000000 - 0.119007008
13 Si1 Ryd(5p) 0.000000001 - 3.608170193
14 Si1 Val(2p) 0.999999376 - -3.666841368
15 Si1 Cor(3p) 1.000000000 - -0.194147138
16 Si1 Ryd(6p) 0.000000590 - 3.974980209
17 Si1 Ryd(7p) 0.000000034 - 5.060696857
18 Si1 Ryd(4p) 0.000000000 - 0.118279147
19 Si1 Ryd(5p) 0.000000000 - 3.608326422
20 Si1 Val(2p) 0.999999376 - -3.666841368
21 Si1 Cor(3p) 1.000000000 - -0.194147138
22 Si1 Ryd(6p) 0.000000590 - 3.974980209
23 Si1 Ryd(7p) 0.000000034 - 5.060696857
24 Si1 Ryd(4p) -0.000000000 - 0.118279147
25 Si1 Ryd(5p) 0.000000000 - 3.608326422
26 Si1 Ryd(3d) 0.000000000 - 0.275525966
27 Si1 Ryd(4d) 0.000000000 - 1.581705944
28 Si1 Ryd(3d) 0.000000000 - 0.275525966
29 Si1 Ryd(4d) 0.000000000 - 1.581705944
30 Si1 Ryd(3d) 0.000000000 - 0.269991343
31 Si1 Ryd(4d) 0.000000000 - 1.587014044
32 Si1 Ryd(3d) 0.000240763 - 0.280112841
33 Si1 Ryd(4d) 0.000001322 - 1.583458495
34 Si1 Ryd(3d) 0.000080254 - 0.273365176
35 Si1 Ryd(4d) 0.000000441 - 1.585828861

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Si1 s(100.00%) 0.999999999 α -66.138973482
2 CR(2)Si1 s(100.00%) 0.999999377 α -5.311963569
3 CR(3)Si1 s(0.00%)p1.00(100.00%) 0.999999346 α -3.670228349
4 CR(4)Si1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.194147138
5 CR(5)Si1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.194147138
6 LP(1)Si1 s(99.97%)p0.00(0.00%)d0.00(0.03%) 1.000000000 α -0.456788811
7 LP(2)Si1 s(0.00%)p1.00(100.00%) 1.000000000 α -3.666847271
8 LP(3)Si1 s(0.00%)p1.00(100.00%) 1.000000000 α -3.666847271
9 LP*(4)Si1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 0.246255469
10 RY*(1)Si1 s(100.00%) 0.000000081 α 4.978996170
11 RY*(2)Si1 s(100.00%) 0.000000000 α 37.582074485
12 RY*(3)Si1 s(100.00%) 0.000000000 α 103.376746001
13 RY*(4)Si1 s(0.00%)p1.00(100.00%) 0.000000269 α -0.128381602
14 RY*(5)Si1 s(0.00%)p1.00(100.00%) 0.000000320 α 3.977176120
15 RY*(6)Si1 s(0.00%)p1.00(100.00%) 0.000000064 α 5.064835293
16 RY*(7)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.119007008
17 RY*(8)Si1 s(0.00%)p1.00(100.00%) 0.000000001 α 3.608170193
18 RY*(9)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.974984716
19 RY*(10)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.060698225
20 RY*(11)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.118279147
21 RY*(12)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.608326450
22 RY*(13)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.974984716
23 RY*(14)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.060698225
24 RY*(15)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.118279147
25 RY*(16)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.608326450
26 RY*(17)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.275525966
27 RY*(18)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.581705944
28 RY*(19)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.275525966
29 RY*(20)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.581705944
30 RY*(21)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.269991343
31 RY*(22)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.587014044
32 RY*(23)Si1 s(0.02%)p0.00(0.00%)d99.99(99.98%) 0.000000098 α 0.280289393
33 RY*(24)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000308 α 1.583457233
34 RY*(25)Si1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000033 α 0.273425145
35 RY*(26)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000103 α 1.585828445
36 CR(1)Si1 s(100.00%) 0.999999999 β -66.132219386
37 CR(2)Si1 s(100.00%) 0.999998828 β -5.305371991
38 CR(3)Si1 s(0.00%)p1.00(100.00%) 0.999998916 β -3.666737459
39 CR(4)Si1 s(0.00%)p1.00(100.00%) 0.999999613 β -3.653273202
40 CR(5)Si1 s(0.00%)p1.00(100.00%) 0.999999613 β -3.653273202
41 LP(1)Si1 s(99.97%)p0.00(0.00%)d0.00(0.03%) 1.000000000 β -0.392511907
42 LP(2)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.254564193
43 LP(3)Si1 s(0.00%)p1.00(100.00%) 0.000000081 β 4.992007113
44 LP*(4)Si1 s(100.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 37.600504234
45 RY*(1)Si1 s(100.00%) 0.000000000 β 103.388731773
46 RY*(2)Si1 s(100.00%) 0.000000194 β -0.111217899
47 RY*(3)Si1 s(100.00%) 0.000000859 β 3.982457819
48 RY*(4)Si1 s(0.00%)p1.00(100.00%) 0.000000029 β 5.072536150
49 RY*(5)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.119605442
50 RY*(6)Si1 s(0.00%)p1.00(100.00%) 0.000000001 β 3.612483288
51 RY*(7)Si1 s(0.00%)p1.00(100.00%) 0.000000230 β -0.078019721
52 RY*(8)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.003601624
53 RY*(9)Si1 s(0.00%)p1.00(100.00%) 0.000000157 β 5.096038544
54 RY*(10)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.121575437
55 RY*(11)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.628183522
56 RY*(12)Si1 s(0.00%)p1.00(100.00%) 0.000000230 β -0.078019721
57 RY*(13)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.003601624
58 RY*(14)Si1 s(0.00%)p1.00(100.00%) 0.000000157 β 5.096038544
59 RY*(15)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.121575437
60 RY*(16)Si1 s(0.00%)p1.00(100.00%) 0.000000000 β 3.628183522
61 RY*(17)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.316944804
62 RY*(18)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.597735328
63 RY*(19)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.316944804
64 RY*(20)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.597735328
65 RY*(21)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.342403572
66 RY*(22)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.619377501
67 RY*(23)Si1 s(0.02%)p0.00(0.00%)d99.99(99.98%) 0.000000012 β 0.317677458
68 RY*(24)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000807 β 1.597694306
69 RY*(25)Si1 s(0.01%)p0.00(0.00%)d1.00(99.99%) 0.000000004 β 0.334147205
70 RY*(26)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000269 β 1.612149763

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Si1 715 0.999999999 α -66.138973482
2 CR(2)Si1 716 0.999999377 α -5.311963569
3 CR(3)Si1 717 0.999999346 α -3.670228349
4 CR(4)Si1 718 1.000000000 α -0.194147138
5 CR(5)Si1 719 1.000000000 α -0.194147138
6 LP(1)Si1 720 1.000000000 α -0.456788811
7 LP(2)Si1 721 1.000000000 α -3.666847271
8 LP(3)Si1 722 1.000000000 α -3.666847271
9 LP*(4)Si1 723 0.000000000 α 0.246255469
10 RY*(1)Si1 724 0.000000081 α 4.978996170
11 RY*(2)Si1 725 0.000000000 α 37.582074485
12 RY*(3)Si1 726 0.000000000 α 103.376746001
13 RY*(4)Si1 727 0.000000269 α -0.128381602
14 RY*(5)Si1 728 0.000000320 α 3.977176120
15 RY*(6)Si1 729 0.000000064 α 5.064835293
16 RY*(7)Si1 730 -0.000000000 α 0.119007008
17 RY*(8)Si1 731 0.000000001 α 3.608170193
18 RY*(9)Si1 732 0.000000000 α 3.974984716
19 RY*(10)Si1 733 0.000000000 α 5.060698225
20 RY*(11)Si1 734 0.000000000 α 0.118279147
21 RY*(12)Si1 735 0.000000000 α 3.608326450
22 RY*(13)Si1 736 0.000000000 α 3.974984716
23 RY*(14)Si1 737 0.000000000 α 5.060698225
24 RY*(15)Si1 738 -0.000000000 α 0.118279147
25 RY*(16)Si1 739 -0.000000000 α 3.608326450
26 RY*(17)Si1 740 0.000000000 α 0.275525966
27 RY*(18)Si1 741 0.000000000 α 1.581705944
28 RY*(19)Si1 742 0.000000000 α 0.275525966
29 RY*(20)Si1 743 0.000000000 α 1.581705944
30 RY*(21)Si1 744 0.000000000 α 0.269991343
31 RY*(22)Si1 745 0.000000000 α 1.587014044
32 RY*(23)Si1 746 0.000000098 α 0.280289393
33 RY*(24)Si1 747 0.000000308 α 1.583457233
34 RY*(25)Si1 748 0.000000033 α 0.273425145
35 RY*(26)Si1 749 0.000000103 α 1.585828445
36 CR(1)Si1 750 0.999999999 β -66.132219386
37 CR(2)Si1 751 0.999998828 β -5.305371991
38 CR(3)Si1 752 0.999998916 β -3.666737459
39 CR(4)Si1 753 0.999999613 β -3.653273202
40 CR(5)Si1 754 0.999999613 β -3.653273202
41 LP(1)Si1 755 1.000000000 β -0.392511907
42 LP(2)Si1 756 0.000000000 β 0.254564193
43 LP(3)Si1 757 0.000000081 β 4.992007113
44 LP*(4)Si1 758 -0.000000000 β 37.600504234
45 RY*(1)Si1 759 0.000000000 β 103.388731773
46 RY*(2)Si1 760 0.000000194 β -0.111217899
47 RY*(3)Si1 761 0.000000859 β 3.982457819
48 RY*(4)Si1 762 0.000000029 β 5.072536150
49 RY*(5)Si1 763 0.000000000 β 0.119605442
50 RY*(6)Si1 764 0.000000001 β 3.612483288
51 RY*(7)Si1 765 0.000000230 β -0.078019721
52 RY*(8)Si1 766 0.000000000 β 4.003601624
53 RY*(9)Si1 767 0.000000157 β 5.096038544
54 RY*(10)Si1 768 0.000000000 β 0.121575437
55 RY*(11)Si1 769 0.000000000 β 3.628183522
56 RY*(12)Si1 770 0.000000230 β -0.078019721
57 RY*(13)Si1 771 0.000000000 β 4.003601624
58 RY*(14)Si1 772 0.000000157 β 5.096038544
59 RY*(15)Si1 773 0.000000000 β 0.121575437
60 RY*(16)Si1 774 0.000000000 β 3.628183522
61 RY*(17)Si1 775 0.000000000 β 0.316944804
62 RY*(18)Si1 776 0.000000000 β 1.597735328
63 RY*(19)Si1 777 0.000000000 β 0.316944804
64 RY*(20)Si1 778 0.000000000 β 1.597735328
65 RY*(21)Si1 779 0.000000000 β 0.342403572
66 RY*(22)Si1 780 0.000000000 β 1.619377501
67 RY*(23)Si1 781 0.000000012 β 0.317677458
68 RY*(24)Si1 782 0.000000807 β 1.597694306
69 RY*(25)Si1 783 0.000000004 β 0.334147205
70 RY*(26)Si1 784 0.000000269 β 1.612149763

Quote

ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V