WebMO Job Summary

33242: Al, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry Al(2)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -242.386688028 Hartree
Dipole Moment 0.0000 Debye
Server class (33758)
CPU time 1.9 sec

Partial Charges

Atom Symbol Charge
1 Al -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -56.04096
2 A1G 1 α -4.14463
3 T1U 1 α -2.69828
4 T1U 1 α -2.69828
5 T1U 1 α -2.69569
6 - 1 α -0.32082
7 - 1 α -0.1331
8 - 0 α -0.0773
9 - 0 α -0.0773
10 A1G 0 α 0.01746
11 - 0 α 0.03925
12 - 0 α 0.04534
13 - 0 α 0.04534
14 - 0 α 0.20662
15 - 0 α 0.21321
16 - 0 α 0.21321
17 T2G 0 α 0.21325
18 T2G 0 α 0.21325
19 - 0 α 0.21583
20 T2G 0 α 0.22524
21 - 0 α 0.22524
22 - 0 α 0.30001
23 T1U 0 α 0.76171
24 T1U 0 α 0.76478
25 T1U 0 α 0.76478
26 T2G 0 α 1.24553
27 EG 0 α 1.24553
28 T2G 0 α 1.24796
29 T2G 0 α 1.24796
30 EG 0 α 1.25046
31 A1G 0 α 4.08389
32 T1U 0 α 7.94488
33 T1U 0 α 7.94488
34 T1U 0 α 7.94609
35 A1G 0 α 120.00511
36 A1G 1 β -56.03876
37 A1G 1 β -4.14239
38 T1U 1 β -2.69719
39 T1U 1 β -2.69719
40 T1U 1 β -2.68764
41 - 1 β -0.29624
42 - 0 β -0.07215
43 - 0 β -0.07215
44 - 0 β -0.04971
45 - 0 β 0.02067
46 - 0 β 0.0456
47 - 0 β 0.0456
48 - 0 β 0.0502
49 - 0 β 0.21448
50 - 0 β 0.21448
51 T2G 0 β 0.22569
52 - 0 β 0.22569
53 - 0 β 0.22619
54 T2G 0 β 0.24569
55 T2G 0 β 0.24569
56 - 0 β 0.25327
57 - 0 β 0.30852
58 - 0 β 0.76656
59 - 0 β 0.76656
60 - 0 β 0.78718
61 T2G 0 β 1.24281
62 - 0 β 1.24281
63 T2G 0 β 1.26009
64 T2G 0 β 1.26009
65 - 0 β 1.26608
66 A1G 0 β 4.08909
67 T1U 0 β 7.94642
68 T1U 0 β 7.94642
69 T1U 0 β 7.95736
70 A1G 0 β 120.00721
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Al -0.50000  

Natural Population Analysis

Atom Symbol Charge
1 Al 0.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Al1 Cor(1S) 1.000000000 - -56.040443167
2 Al1 Cor(2S) 0.999999530 - -4.144803030
3 Al1 Val(3S) 0.999386175 - -0.320828554
4 Al1 Ryd(4S) 0.000010379 - 0.322065007
5 Al1 Ryd(7S) 0.000000000 - 110.022470835
6 Al1 Ryd(5S) 0.000000016 - 3.804338488
7 Al1 Ryd(6S) 0.000000000 - 10.257516148
8 Al1 Cor(2p) 0.999999890 - -2.698282933
9 Al1 Ryd(3p) 0.000000028 - -0.076582204
10 Al1 Val(5p) 0.000000079 - 1.956734053
11 Al1 Ryd(7p) 0.000000002 - 4.939924999
12 Al1 Ryd(4p) -0.000000000 - 0.105868421
13 Al1 Ryd(6p) 0.000000000 - 1.964964656
14 Al1 Cor(2p) 0.999999890 - -2.698282933
15 Al1 Ryd(3p) 0.000000028 - -0.076582204
16 Al1 Val(5p) 0.000000079 - 1.956734053
17 Al1 Ryd(7p) 0.000000002 - 4.939924999
18 Al1 Ryd(4p) 0.000000000 - 0.105868421
19 Al1 Ryd(6p) 0.000000000 - 1.964964656
20 Al1 Val(2p) 0.999998963 - -2.695679061
21 Al1 Cor(3p) 1.000000000 - -0.133101448
22 Al1 Ryd(5p) 0.000000970 - 1.952740524
23 Al1 Ryd(7p) 0.000000067 - 4.936338818
24 Al1 Ryd(4p) -0.000000000 - 0.102985997
25 Al1 Ryd(6p) 0.000000000 - 1.961594885
26 Al1 Ryd(3d) 0.000000000 - 0.231727558
27 Al1 Ryd(4d) 0.000000000 - 1.239037800
28 Al1 Ryd(3d) 0.000000000 - 0.220066896
29 Al1 Ryd(4d) 0.000000000 - 1.241143808
30 Al1 Ryd(3d) 0.000000000 - 0.220066896
31 Al1 Ryd(4d) 0.000000000 - 1.241143808
32 Al1 Ryd(3d) 0.000000000 - 0.231727560
33 Al1 Ryd(4d) 0.000000000 - 1.239037801
34 Al1 Ryd(3d) 0.000598795 - 0.222191878
35 Al1 Ryd(4d) 0.000005106 - 1.243832539

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Al1 s(100.00%) 1.000000000 α -56.040443167
2 CR(2)Al1 s(100.00%) 0.999999530 α -4.144803030
3 CR(3)Al1 s(0.00%)p1.00(100.00%) 0.999999890 α -2.698282933
4 CR(4)Al1 s(0.00%)p1.00(100.00%) 0.999999890 α -2.698282933
5 CR(5)Al1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.133101448
6 LP(1)Al1 s(99.94%)p0.00(0.00%)d0.00(0.06%) 1.000000000 α -0.321158632
7 LP(2)Al1 s(0.00%)p1.00(100.00%) 1.000000000 α -2.695685413
8 LP*(3)Al1 s(100.00%) 0.000000000 α 0.322071686
9 LP*(4)Al1 s(100.00%) 0.000000000 α 110.022470835
10 RY*(1)Al1 s(100.00%) 0.000000016 α 3.804338484
11 RY*(2)Al1 s(100.00%) 0.000000000 α 10.257516148
12 RY*(3)Al1 s(0.00%)p1.00(100.00%) 0.000000028 α -0.076582204
13 RY*(4)Al1 s(0.00%)p1.00(100.00%) 0.000000079 α 1.956734053
14 RY*(5)Al1 s(0.00%)p1.00(100.00%) 0.000000002 α 4.939924999
15 RY*(6)Al1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.105868421
16 RY*(7)Al1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.964964656
17 RY*(8)Al1 s(0.00%)p1.00(100.00%) 0.000000028 α -0.076582204
18 RY*(9)Al1 s(0.00%)p1.00(100.00%) 0.000000079 α 1.956734053
19 RY*(10)Al1 s(0.00%)p1.00(100.00%) 0.000000002 α 4.939924999
20 RY*(11)Al1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.105868421
21 RY*(12)Al1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.964964656
22 RY*(13)Al1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.952745034
23 RY*(14)Al1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.936340639
24 RY*(15)Al1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.102985997
25 RY*(16)Al1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.961594906
26 RY*(17)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.231727558
27 RY*(18)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.239037800
28 RY*(19)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.220066896
29 RY*(20)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.241143808
30 RY*(21)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.220066896
31 RY*(22)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.241143808
32 RY*(23)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.231727560
33 RY*(24)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.239037801
34 RY*(25)Al1 s(0.06%)p0.00(0.00%)d99.99(99.94%) 0.000000106 α 0.222516533
35 RY*(26)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000348 α 1.243831287
36 CR(1)Al1 s(100.00%) 1.000000000 β -56.038246093
37 CR(2)Al1 s(100.00%) 0.999999146 β -4.142566146
38 CR(3)Al1 s(0.00%)p1.00(100.00%) 0.999999719 β -2.697184607
39 CR(4)Al1 s(0.00%)p1.00(100.00%) 0.999999719 β -2.697184607
40 CR(5)Al1 s(0.00%)p1.00(100.00%) 0.999999026 β -2.687635558
41 LP(1)Al1 s(99.94%)p0.00(0.00%)d0.00(0.06%) 1.000000000 β -0.296564493
42 LP(2)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.324099160
43 LP*(3)Al1 s(100.00%) 0.000000000 β 110.025636694
44 LP*(4)Al1 s(100.00%) 0.000000016 β 3.808402229
45 RY*(1)Al1 s(100.00%) -0.000000000 β 10.267391067
46 RY*(2)Al1 s(100.00%) 0.000000036 β -0.071058872
47 RY*(3)Al1 s(0.00%)p1.00(100.00%) 0.000000245 β 1.958158882
48 RY*(4)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.942024979
49 RY*(5)Al1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.106036113
50 RY*(6)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.965754690
51 RY*(7)Al1 s(0.00%)p1.00(100.00%) 0.000000036 β -0.071058872
52 RY*(8)Al1 s(0.00%)p1.00(100.00%) 0.000000245 β 1.958158882
53 RY*(9)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.942024979
54 RY*(10)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.106036113
55 RY*(11)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.965754690
56 RY*(12)Al1 s(0.00%)p1.00(100.00%) 0.000000508 β -0.045823545
57 RY*(13)Al1 s(0.00%)p1.00(100.00%) 0.000000322 β 1.976504999
58 RY*(14)Al1 s(0.00%)p1.00(100.00%) 0.000000144 β 4.958212205
59 RY*(15)Al1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.106525225
60 RY*(16)Al1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.975803378
61 RY*(17)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.231947533
62 RY*(18)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.236550734
63 RY*(19)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.252165750
64 RY*(20)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.253605177
65 RY*(21)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.252165750
66 RY*(22)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.253605177
67 RY*(23)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.231947533
68 RY*(24)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.236550734
69 RY*(25)Al1 s(0.06%)p0.00(0.00%)d99.99(99.94%) 0.000000017 β 0.259935232
70 RY*(26)Al1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000821 β 1.259361873

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Al1 575 1.000000000 α -56.040443167
2 CR(2)Al1 576 0.999999530 α -4.144803030
3 CR(3)Al1 577 0.999999890 α -2.698282933
4 CR(4)Al1 578 0.999999890 α -2.698282933
5 CR(5)Al1 579 1.000000000 α -0.133101448
6 LP(1)Al1 580 1.000000000 α -0.321158632
7 LP(2)Al1 581 1.000000000 α -2.695685413
8 LP*(3)Al1 582 0.000000000 α 0.322071686
9 LP*(4)Al1 583 0.000000000 α 110.022470835
10 RY*(1)Al1 584 0.000000016 α 3.804338484
11 RY*(2)Al1 585 0.000000000 α 10.257516148
12 RY*(3)Al1 586 0.000000028 α -0.076582204
13 RY*(4)Al1 587 0.000000079 α 1.956734053
14 RY*(5)Al1 588 0.000000002 α 4.939924999
15 RY*(6)Al1 589 -0.000000000 α 0.105868421
16 RY*(7)Al1 590 0.000000000 α 1.964964656
17 RY*(8)Al1 591 0.000000028 α -0.076582204
18 RY*(9)Al1 592 0.000000079 α 1.956734053
19 RY*(10)Al1 593 0.000000002 α 4.939924999
20 RY*(11)Al1 594 0.000000000 α 0.105868421
21 RY*(12)Al1 595 0.000000000 α 1.964964656
22 RY*(13)Al1 596 0.000000000 α 1.952745034
23 RY*(14)Al1 597 0.000000000 α 4.936340639
24 RY*(15)Al1 598 -0.000000000 α 0.102985997
25 RY*(16)Al1 599 -0.000000000 α 1.961594906
26 RY*(17)Al1 600 0.000000000 α 0.231727558
27 RY*(18)Al1 601 0.000000000 α 1.239037800
28 RY*(19)Al1 602 0.000000000 α 0.220066896
29 RY*(20)Al1 603 0.000000000 α 1.241143808
30 RY*(21)Al1 604 0.000000000 α 0.220066896
31 RY*(22)Al1 605 0.000000000 α 1.241143808
32 RY*(23)Al1 606 0.000000000 α 0.231727560
33 RY*(24)Al1 607 0.000000000 α 1.239037801
34 RY*(25)Al1 608 0.000000106 α 0.222516533
35 RY*(26)Al1 609 0.000000348 α 1.243831287
36 CR(1)Al1 610 1.000000000 β -56.038246093
37 CR(2)Al1 611 0.999999146 β -4.142566146
38 CR(3)Al1 612 0.999999719 β -2.697184607
39 CR(4)Al1 613 0.999999719 β -2.697184607
40 CR(5)Al1 614 0.999999026 β -2.687635558
41 LP(1)Al1 615 1.000000000 β -0.296564493
42 LP(2)Al1 616 0.000000000 β 0.324099160
43 LP*(3)Al1 617 0.000000000 β 110.025636694
44 LP*(4)Al1 618 0.000000016 β 3.808402229
45 RY*(1)Al1 619 -0.000000000 β 10.267391067
46 RY*(2)Al1 620 0.000000036 β -0.071058872
47 RY*(3)Al1 621 0.000000245 β 1.958158882
48 RY*(4)Al1 622 0.000000000 β 4.942024979
49 RY*(5)Al1 623 -0.000000000 β 0.106036113
50 RY*(6)Al1 624 0.000000000 β 1.965754690
51 RY*(7)Al1 625 0.000000036 β -0.071058872
52 RY*(8)Al1 626 0.000000245 β 1.958158882
53 RY*(9)Al1 627 0.000000000 β 4.942024979
54 RY*(10)Al1 628 0.000000000 β 0.106036113
55 RY*(11)Al1 629 0.000000000 β 1.965754690
56 RY*(12)Al1 630 0.000000508 β -0.045823545
57 RY*(13)Al1 631 0.000000322 β 1.976504999
58 RY*(14)Al1 632 0.000000144 β 4.958212205
59 RY*(15)Al1 633 -0.000000000 β 0.106525225
60 RY*(16)Al1 634 0.000000000 β 1.975803378
61 RY*(17)Al1 635 0.000000000 β 0.231947533
62 RY*(18)Al1 636 0.000000000 β 1.236550734
63 RY*(19)Al1 637 0.000000000 β 0.252165750
64 RY*(20)Al1 638 0.000000000 β 1.253605177
65 RY*(21)Al1 639 0.000000000 β 0.252165750
66 RY*(22)Al1 640 0.000000000 β 1.253605177
67 RY*(23)Al1 641 -0.000000000 β 0.231947533
68 RY*(24)Al1 642 0.000000000 β 1.236550734
69 RY*(25)Al1 643 0.000000017 β 0.259935232
70 RY*(26)Al1 644 0.000000821 β 1.259361873

Quote

Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman