WebMO Job Summary

33244: Si (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 Si
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -289.35317736 Hartree
Dipole Moment 0.0000 Debye
Server class (33760)
CPU time 1.8 sec

Partial Charges

Atom Symbol Charge
1 Si 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -66.16022
2 A1G 2 α -5.32449
3 T1U 2 α -3.68738
4 T1U 2 α -3.68738
5 T1U 2 α -3.6713
6 - 2 α -0.4348
7 T1U 2 α -0.16165
8 T1U 0 α -0.12938
9 T1U 0 α -0.12938
10 - 0 α 0.01415
11 - 0 α 0.04763
12 - 0 α 0.04767
13 - 0 α 0.04767
14 T2G 0 α 0.27123
15 - 0 α 0.27123
16 - 0 α 0.28027
17 - 0 α 0.28027
18 T2G 0 α 0.28493
19 T2G 0 α 0.28493
20 - 0 α 0.29062
21 - 0 α 0.29664
22 - 0 α 0.39632
23 T1U 0 α 1.18424
24 T1U 0 α 1.18424
25 T1U 0 α 1.21039
26 T2G 0 α 1.57204
27 - 0 α 1.57204
28 T2G 0 α 1.59707
29 T2G 0 α 1.59707
30 - 0 α 1.60808
31 A1G 0 α 5.18263
32 T1U 0 α 11.23016
33 T1U 0 α 11.23016
34 T1U 0 α 11.2457
35 A1G 0 α 140.56811
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Si 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Si1 Cor(1S) 2.000000000 - -66.160077353
2 Si1 Cor(2S) 1.999995210 - -5.315648324
3 Si1 Val(3S) 1.999113753 - -0.443420509
4 Si1 Ryd(6S) -0.000000000 - 35.281658853
5 Si1 Ryd(5S) -0.000000000 - 25.407538551
6 Si1 Ryd(7S) -0.000000000 - 80.518313539
7 Si1 Ryd(4S) 0.000000000 - 4.953920745
8 Si1 Cor(2p) 1.999998862 - -3.687372038
9 Si1 Ryd(3p) 0.000000000 - -0.129337386
10 Si1 Val(5p) 0.000001138 - 1.976437593
11 Si1 Ryd(6p) -0.000000000 - 4.326052614
12 Si1 Ryd(4p) -0.000000000 - 1.246730344
13 Si1 Ryd(7p) -0.000000000 - 5.193061733
14 Si1 Val(2p) 1.999995449 - -3.671280978
15 Si1 Cor(3p) 2.000000000 - -0.161656116
16 Si1 Ryd(5p) 0.000004551 - 1.996480832
17 Si1 Ryd(6p) 0.000000000 - 4.336418359
18 Si1 Ryd(4p) 0.000000000 - 1.258401930
19 Si1 Ryd(7p) 0.000000000 - 5.203020427
20 Si1 Cor(2p) 1.999998862 - -3.687372038
21 Si1 Ryd(3p) 0.000000000 - -0.129337386
22 Si1 Val(5p) 0.000001138 - 1.976437593
23 Si1 Ryd(6p) -0.000000000 - 4.326052614
24 Si1 Ryd(4p) -0.000000000 - 1.246730344
25 Si1 Ryd(7p) 0.000000000 - 5.193061733
26 Si1 Ryd(3d) 0.000000000 - 0.325214661
27 Si1 Ryd(4d) 0.000000000 - 1.556786312
28 Si1 Ryd(3d) 0.000000000 - 0.310256777
29 Si1 Ryd(4d) 0.000000000 - 1.533015344
30 Si1 Ryd(3d) 0.000000000 - 0.325214661
31 Si1 Ryd(4d) 0.000000000 - 1.556786312
32 Si1 Ryd(3d) 0.000664685 - 0.329756615
33 Si1 Ryd(4d) 0.000003593 - 1.559157633
34 Si1 Ryd(3d) 0.000221562 - 0.316756725
35 Si1 Ryd(4d) 0.000001198 - 1.541729442

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Si1 s(100.00%) 2.000000000 α -66.160077353
2 CR(2)Si1 s(100.00%) 1.999995210 α -5.315648324
3 CR(3)Si1 s(0.00%)p1.00(100.00%) 1.999998862 α -3.687372038
4 CR(4)Si1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.161656116
5 CR(5)Si1 s(0.00%)p1.00(100.00%) 1.999998862 α -3.687372038
6 LP(1)Si1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 2.000000000 α -0.443766309
7 LP(2)Si1 s(0.00%)p1.00(100.00%) 2.000000000 α -3.671293874
8 LP*(3)Si1 s(100.00%) -0.000000000 α 35.281658853
9 LP*(4)Si1 s(100.00%) -0.000000000 α 25.407538551
10 RY*(1)Si1 s(100.00%) -0.000000000 α 80.518313539
11 RY*(2)Si1 s(100.00%) -0.000000000 α 4.953920745
12 RY*(3)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α -0.129337386
13 RY*(4)Si1 s(0.00%)p1.00(100.00%) 0.000001138 α 1.976437593
14 RY*(5)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.326052614
15 RY*(6)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.246730344
16 RY*(7)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.193061733
17 RY*(8)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.996493728
18 RY*(9)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.336418359
19 RY*(10)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.258401930
20 RY*(11)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.203020427
21 RY*(12)Si1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.129337386
22 RY*(13)Si1 s(0.00%)p1.00(100.00%) 0.000001138 α 1.976437593
23 RY*(14)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.326052614
24 RY*(15)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.246730344
25 RY*(16)Si1 s(0.00%)p1.00(100.00%) -0.000000000 α 5.193061733
26 RY*(17)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.325214661
27 RY*(18)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.556786312
28 RY*(19)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.310256777
29 RY*(20)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.533015344
30 RY*(21)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.325214661
31 RY*(22)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.556786312
32 RY*(23)Si1 s(0.03%)p0.00(0.00%)d99.99(99.97%) -0.000000000 α 0.330013775
33 RY*(24)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003593 α 1.559157633
34 RY*(25)Si1 s(0.01%)p0.00(0.00%)d99.99(99.99%) -0.000000000 α 0.316845364
35 RY*(26)Si1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001198 α 1.541729442

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Si1 680 2.000000000 α -66.160077353
2 CR(2)Si1 681 1.999995210 α -5.315648324
3 CR(3)Si1 682 1.999998862 α -3.687372038
4 CR(4)Si1 683 2.000000000 α -0.161656116
5 CR(5)Si1 684 1.999998862 α -3.687372038
6 LP(1)Si1 685 2.000000000 α -0.443766309
7 LP(2)Si1 686 2.000000000 α -3.671293874
8 LP*(3)Si1 687 -0.000000000 α 35.281658853
9 LP*(4)Si1 688 -0.000000000 α 25.407538551
10 RY*(1)Si1 689 -0.000000000 α 80.518313539
11 RY*(2)Si1 690 -0.000000000 α 4.953920745
12 RY*(3)Si1 691 -0.000000000 α -0.129337386
13 RY*(4)Si1 692 0.000001138 α 1.976437593
14 RY*(5)Si1 693 -0.000000000 α 4.326052614
15 RY*(6)Si1 694 -0.000000000 α 1.246730344
16 RY*(7)Si1 695 0.000000000 α 5.193061733
17 RY*(8)Si1 696 0.000000000 α 1.996493728
18 RY*(9)Si1 697 0.000000000 α 4.336418359
19 RY*(10)Si1 698 0.000000000 α 1.258401930
20 RY*(11)Si1 699 0.000000000 α 5.203020427
21 RY*(12)Si1 700 0.000000000 α -0.129337386
22 RY*(13)Si1 701 0.000001138 α 1.976437593
23 RY*(14)Si1 702 -0.000000000 α 4.326052614
24 RY*(15)Si1 703 -0.000000000 α 1.246730344
25 RY*(16)Si1 704 -0.000000000 α 5.193061733
26 RY*(17)Si1 705 0.000000000 α 0.325214661
27 RY*(18)Si1 706 0.000000000 α 1.556786312
28 RY*(19)Si1 707 0.000000000 α 0.310256777
29 RY*(20)Si1 708 0.000000000 α 1.533015344
30 RY*(21)Si1 709 0.000000000 α 0.325214661
31 RY*(22)Si1 710 0.000000000 α 1.556786312
32 RY*(23)Si1 711 -0.000000000 α 0.330013775
33 RY*(24)Si1 712 0.000003593 α 1.559157633
34 RY*(25)Si1 713 -0.000000000 α 0.316845364
35 RY*(26)Si1 714 0.000001198 α 1.541729442

Quote

MUD THROWN IS GROUND LOST -- FROM A TEA BAG