WebMO Job Summary

33240: Na, 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 Na(2)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -162.286778305 Hartree
Dipole Moment 0.0000 Debye
Server class (33756)
CPU time 2 sec

Partial Charges

Atom Symbol Charge
1 Na 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -38.45774
2 A1G 1 α -2.21558
3 T1U 1 α -1.15171
4 T1U 1 α -1.15171
5 T1U 1 α -1.15171
6 A1G 1 α -0.12801
7 T1U 0 α -0.021
8 T1U 0 α -0.021
9 T1U 0 α -0.021
10 A1G 0 α 0.00118
11 T1U 0 α 0.01332
12 T1U 0 α 0.01332
13 T1U 0 α 0.01332
14 T1U 0 α 0.07469
15 T1U 0 α 0.07469
16 T1U 0 α 0.07469
17 A1G 0 α 0.08016
18 T2G 0 α 0.14997
19 T2G 0 α 0.14997
20 T2G 0 α 0.14997
21 EG 0 α 0.14997
22 EG 0 α 0.14997
23 T1U 0 α 0.41938
24 T1U 0 α 0.41938
25 T1U 0 α 0.41938
26 T2G 0 α 0.85055
27 T2G 0 α 0.85055
28 T2G 0 α 0.85055
29 EG 0 α 0.85055
30 EG 0 α 0.85055
31 A1G 0 α 1.98665
32 T1U 0 α 4.42809
33 T1U 0 α 4.42809
34 T1U 0 α 4.42809
35 A1G 0 α 96.17682
36 A1G 1 β -38.45588
37 A1G 1 β -2.21212
38 T1U 1 β -1.14937
39 T1U 1 β -1.14937
40 T1U 1 β -1.14937
41 A1G 0 β -0.06221
42 T1U 0 β -0.00087
43 T1U 0 β -0.00087
44 T1U 0 β -0.00087
45 A1G 0 β 0.00846
46 T1U 0 β 0.02246
47 T1U 0 β 0.02246
48 T1U 0 β 0.02246
49 T1U 0 β 0.08824
50 T1U 0 β 0.08824
51 T1U 0 β 0.08824
52 A1G 0 β 0.09455
53 T2G 0 β 0.18199
54 T2G 0 β 0.18199
55 T2G 0 β 0.18199
56 EG 0 β 0.18199
57 EG 0 β 0.18199
58 T1U 0 β 0.43432
59 T1U 0 β 0.43432
60 T1U 0 β 0.43432
61 T2G 0 β 0.85798
62 T2G 0 β 0.85798
63 T2G 0 β 0.85798
64 EG 0 β 0.85798
65 EG 0 β 0.85798
66 A1G 0 β 1.99534
67 T1U 0 β 4.43131
68 T1U 0 β 4.43131
69 T1U 0 β 4.43131
70 A1G 0 β 96.17951
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Na -0.50000  

Natural Population Analysis

Atom Symbol Charge
1 Na 0.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Na1 Cor(1S) 1.000000000 - -38.450497437
2 Na1 Val(2S) 0.999999941 - -2.222821091
3 Na1 Cor(3S) 1.000000000 - -0.128013010
4 Na1 Ryd(6S) 0.000000059 - 1.769078016
5 Na1 Ryd(4S) -0.000000000 - 0.472347503
6 Na1 Ryd(7S) 0.000000000 - 95.505497323
7 Na1 Ryd(5S) -0.000000000 - 0.497882078
8 Na1 Cor(2p) 0.999999297 - -1.151708475
9 Na1 Ryd(4p) 0.000000703 - 0.095709259
10 Na1 Ryd(3p) -0.000000000 - 0.010170908
11 Na1 Ryd(5p) -0.000000000 - 0.119125109
12 Na1 Ryd(6p) 0.000000000 - 0.535221287
13 Na1 Ryd(7p) 0.000000000 - 4.154247656
14 Na1 Cor(2p) 0.999999297 - -1.151708475
15 Na1 Ryd(4p) 0.000000703 - 0.095709259
16 Na1 Ryd(3p) 0.000000000 - 0.010170908
17 Na1 Ryd(5p) -0.000000000 - 0.119125109
18 Na1 Ryd(6p) 0.000000000 - 0.535221287
19 Na1 Ryd(7p) -0.000000000 - 4.154247656
20 Na1 Cor(2p) 0.999999297 - -1.151708475
21 Na1 Ryd(4p) 0.000000703 - 0.095709259
22 Na1 Ryd(3p) -0.000000000 - 0.010170908
23 Na1 Ryd(5p) -0.000000000 - 0.119125109
24 Na1 Ryd(6p) 0.000000000 - 0.535221287
25 Na1 Ryd(7p) -0.000000000 - 4.154247656
26 Na1 Ryd(3d) 0.000000000 - 0.187264321
27 Na1 Ryd(4d) 0.000000000 - 0.813253064
28 Na1 Ryd(3d) 0.000000000 - 0.187264321
29 Na1 Ryd(4d) 0.000000000 - 0.813253064
30 Na1 Ryd(3d) 0.000000000 - 0.187264321
31 Na1 Ryd(4d) 0.000000000 - 0.813253064
32 Na1 Ryd(3d) 0.000000000 - 0.187264321
33 Na1 Ryd(4d) 0.000000000 - 0.813253064
34 Na1 Ryd(3d) 0.000000000 - 0.187264321
35 Na1 Ryd(4d) 0.000000000 - 0.813253064

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Na1 s(100.00%) 1.000000000 α -38.450497437
2 CR(2)Na1 s(100.00%) 1.000000000 α -0.128013010
3 CR(3)Na1 s(0.00%)p1.00(100.00%) 0.999999297 α -1.151708475
4 CR(4)Na1 s(0.00%)p1.00(100.00%) 0.999999297 α -1.151708475
5 CR(5)Na1 s(0.00%)p1.00(100.00%) 0.999999297 α -1.151708475
6 LP(1)Na1 s(100.00%) 1.000000000 α -2.222821325
7 RY*(1)Na1 s(100.00%) 0.000000000 α 1.769078251
8 RY*(2)Na1 s(100.00%) -0.000000000 α 0.472347503
9 RY*(3)Na1 s(100.00%) 0.000000000 α 95.505497323
10 RY*(4)Na1 s(100.00%) -0.000000000 α 0.497882078
11 RY*(5)Na1 s(0.00%)p1.00(100.00%) 0.000000703 α 0.095709259
12 RY*(6)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.010170908
13 RY*(7)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.119125109
14 RY*(8)Na1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.535221287
15 RY*(9)Na1 s(0.00%)p1.00(100.00%) 0.000000000 α 4.154247656
16 RY*(10)Na1 s(0.00%)p1.00(100.00%) 0.000000703 α 0.095709259
17 RY*(11)Na1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.010170908
18 RY*(12)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.119125109
19 RY*(13)Na1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.535221287
20 RY*(14)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.154247656
21 RY*(15)Na1 s(0.00%)p1.00(100.00%) 0.000000703 α 0.095709259
22 RY*(16)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.010170908
23 RY*(17)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.119125109
24 RY*(18)Na1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.535221287
25 RY*(19)Na1 s(0.00%)p1.00(100.00%) -0.000000000 α 4.154247656
26 RY*(20)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.187264321
27 RY*(21)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.813253064
28 RY*(22)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.187264321
29 RY*(23)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.813253064
30 RY*(24)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.187264321
31 RY*(25)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.813253064
32 RY*(26)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.187264321
33 RY*(27)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.813253064
34 RY*(28)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.187264321
35 RY*(29)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.813253064
36 CR(1)Na1 s(100.00%) 1.000000000 β -38.448647969
37 CR(2)Na1 s(100.00%) 0.999999941 β -2.219355487
38 CR(3)Na1 s(0.00%)p1.00(100.00%) 0.999999297 β -1.149365962
39 CR(4)Na1 s(0.00%)p1.00(100.00%) 0.999999297 β -1.149365962
40 CR(5)Na1 s(0.00%)p1.00(100.00%) 0.999999297 β -1.149365962
41 LP(1)Na1 s(100.00%) -0.000000000 β -0.061643818
42 RY*(1)Na1 s(100.00%) 0.000000059 β 1.778956336
43 RY*(2)Na1 s(100.00%) 0.000000000 β 0.483609767
44 RY*(3)Na1 s(100.00%) 0.000000000 β 95.508247283
45 RY*(4)Na1 s(100.00%) 0.000000000 β 0.506479381
46 RY*(5)Na1 s(0.00%)p1.00(100.00%) 0.000000703 β 0.123413173
47 RY*(6)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.012895022
48 RY*(7)Na1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.125396840
49 RY*(8)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.556836729
50 RY*(9)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 4.156927254
51 RY*(10)Na1 s(0.00%)p1.00(100.00%) 0.000000703 β 0.123413173
52 RY*(11)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.012895022
53 RY*(12)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.125396840
54 RY*(13)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.556836729
55 RY*(14)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 4.156927254
56 RY*(15)Na1 s(0.00%)p1.00(100.00%) 0.000000703 β 0.123413173
57 RY*(16)Na1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.012895022
58 RY*(17)Na1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.125396840
59 RY*(18)Na1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.556836729
60 RY*(19)Na1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.156927254
61 RY*(20)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.221518351
62 RY*(21)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.818451256
63 RY*(22)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.221518351
64 RY*(23)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.818451256
65 RY*(24)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.221518351
66 RY*(25)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.818451256
67 RY*(26)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.221518351
68 RY*(27)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.818451256
69 RY*(28)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.221518351
70 RY*(29)Na1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.818451256

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Na1 505 1.000000000 α -38.450497437
2 CR(2)Na1 506 1.000000000 α -0.128013010
3 CR(3)Na1 507 0.999999297 α -1.151708475
4 CR(4)Na1 508 0.999999297 α -1.151708475
5 CR(5)Na1 509 0.999999297 α -1.151708475
6 LP(1)Na1 510 1.000000000 α -2.222821325
7 RY*(1)Na1 511 0.000000000 α 1.769078251
8 RY*(2)Na1 512 -0.000000000 α 0.472347503
9 RY*(3)Na1 513 0.000000000 α 95.505497323
10 RY*(4)Na1 514 -0.000000000 α 0.497882078
11 RY*(5)Na1 515 0.000000703 α 0.095709259
12 RY*(6)Na1 516 -0.000000000 α 0.010170908
13 RY*(7)Na1 517 -0.000000000 α 0.119125109
14 RY*(8)Na1 518 0.000000000 α 0.535221287
15 RY*(9)Na1 519 0.000000000 α 4.154247656
16 RY*(10)Na1 520 0.000000703 α 0.095709259
17 RY*(11)Na1 521 0.000000000 α 0.010170908
18 RY*(12)Na1 522 -0.000000000 α 0.119125109
19 RY*(13)Na1 523 0.000000000 α 0.535221287
20 RY*(14)Na1 524 -0.000000000 α 4.154247656
21 RY*(15)Na1 525 0.000000703 α 0.095709259
22 RY*(16)Na1 526 -0.000000000 α 0.010170908
23 RY*(17)Na1 527 -0.000000000 α 0.119125109
24 RY*(18)Na1 528 0.000000000 α 0.535221287
25 RY*(19)Na1 529 -0.000000000 α 4.154247656
26 RY*(20)Na1 530 0.000000000 α 0.187264321
27 RY*(21)Na1 531 0.000000000 α 0.813253064
28 RY*(22)Na1 532 0.000000000 α 0.187264321
29 RY*(23)Na1 533 0.000000000 α 0.813253064
30 RY*(24)Na1 534 0.000000000 α 0.187264321
31 RY*(25)Na1 535 0.000000000 α 0.813253064
32 RY*(26)Na1 536 0.000000000 α 0.187264321
33 RY*(27)Na1 537 0.000000000 α 0.813253064
34 RY*(28)Na1 538 0.000000000 α 0.187264321
35 RY*(29)Na1 539 0.000000000 α 0.813253064
36 CR(1)Na1 540 1.000000000 β -38.448647969
37 CR(2)Na1 541 0.999999941 β -2.219355487
38 CR(3)Na1 542 0.999999297 β -1.149365962
39 CR(4)Na1 543 0.999999297 β -1.149365962
40 CR(5)Na1 544 0.999999297 β -1.149365962
41 LP(1)Na1 545 -0.000000000 β -0.061643818
42 RY*(1)Na1 546 0.000000059 β 1.778956336
43 RY*(2)Na1 547 0.000000000 β 0.483609767
44 RY*(3)Na1 548 0.000000000 β 95.508247283
45 RY*(4)Na1 549 0.000000000 β 0.506479381
46 RY*(5)Na1 550 0.000000703 β 0.123413173
47 RY*(6)Na1 551 -0.000000000 β 0.012895022
48 RY*(7)Na1 552 0.000000000 β 0.125396840
49 RY*(8)Na1 553 -0.000000000 β 0.556836729
50 RY*(9)Na1 554 -0.000000000 β 4.156927254
51 RY*(10)Na1 555 0.000000703 β 0.123413173
52 RY*(11)Na1 556 -0.000000000 β 0.012895022
53 RY*(12)Na1 557 -0.000000000 β 0.125396840
54 RY*(13)Na1 558 -0.000000000 β 0.556836729
55 RY*(14)Na1 559 -0.000000000 β 4.156927254
56 RY*(15)Na1 560 0.000000703 β 0.123413173
57 RY*(16)Na1 561 0.000000000 β 0.012895022
58 RY*(17)Na1 562 0.000000000 β 0.125396840
59 RY*(18)Na1 563 -0.000000000 β 0.556836729
60 RY*(19)Na1 564 0.000000000 β 4.156927254
61 RY*(20)Na1 565 0.000000000 β 0.221518351
62 RY*(21)Na1 566 0.000000000 β 0.818451256
63 RY*(22)Na1 567 0.000000000 β 0.221518351
64 RY*(23)Na1 568 0.000000000 β 0.818451256
65 RY*(24)Na1 569 0.000000000 β 0.221518351
66 RY*(25)Na1 570 0.000000000 β 0.818451256
67 RY*(26)Na1 571 0.000000000 β 0.221518351
68 RY*(27)Na1 572 0.000000000 β 0.818451256
69 RY*(28)Na1 573 0.000000000 β 0.221518351
70 RY*(29)Na1 574 0.000000000 β 0.818451256

Quote

A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS