WebMO Job Summary

273849: Br(-1), 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)
Method B3LYP
Stoichiometry Br(1-)
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -2574.23291646 Hartree
Dipole Moment 0.0000 Debye
Server class (274793)
CPU time 2.3 sec

Partial Charges

Atom Symbol Charge
1 Br -1.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 - -482.52049
2 A1G 2 - -62.17494
3 T1U 2 - -55.99212
4 T1U 2 - -55.99212
5 T1U 2 - -55.99212
6 A1G 2 - -8.39345
7 T1U 2 - -6.2162
8 T1U 2 - -6.2162
9 T1U 2 - -6.2162
10 T2G 2 - -2.32782
11 T2G 2 - -2.32782
12 T2G 2 - -2.32782
13 EG 2 - -2.32782
14 EG 2 - -2.32782
15 A1G 2 - -0.46604
16 T1U 2 - -0.03071
17 T1U 2 - -0.03071
18 T1U 2 - -0.03071
19 A1G 0 - 0.18131
20 T1U 0 - 0.19949
21 T1U 0 - 0.19949
22 T1U 0 - 0.19949
23 T2G 0 - 0.57136
24 T2G 0 - 0.57136
25 T2G 0 - 0.57136
26 EG 0 - 0.57136
27 EG 0 - 0.57136
28 T1U 0 - 0.62896
29 T1U 0 - 0.62896
30 T1U 0 - 0.62896
31 A1G 0 - 0.76039
32 T2G 0 - 2.07502
33 T2G 0 - 2.07502
34 T2G 0 - 2.07502
35 EG 0 - 2.07502
36 EG 0 - 2.07502
37 T1U 0 - 2.23611
38 T1U 0 - 2.23611
39 T1U 0 - 2.23611
40 T2G 0 - 6.45954
41 T2G 0 - 6.45954
42 T2G 0 - 6.45954
43 EG 0 - 6.45954
44 EG 0 - 6.45954
45 A1G 0 - 6.69167
46 T1U 0 - 7.81752
47 T1U 0 - 7.81752
48 T1U 0 - 7.81752
49 A1G 0 - 48.02758
50 T1U 0 - 290.0373
51 T1U 0 - 290.0373
52 T1U 0 - 290.03730102
53 A1G 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Br -1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Br1 Cor(4S) 2.000000000 - -8.569999818
2 Br1 Cor(1S) 2.000000000 - -444.102558211
3 Br1 Cor(3S) 2.000000000 - -28.741792440
4 Br1 Val(2S) 2.000000000 - -72.140562515
5 Br1 Ryd(7S) -0.000000000 - 24.160228201
6 Br1 Ryd(6S) -0.000000000 - 13.080396959
7 Br1 Ryd(9S) -0.000000000 - 849.363641529
8 Br1 Ryd(5S) 0.000000000 - 8.665945772
9 Br1 Ryd(8S) 0.000000000 - 181.162185669
10 Br1 Cor(3p) 2.000000000 - -8.788818074
11 Br1 Cor(4p) 2.000000000 - -6.033203198
12 Br1 Val(2p) 2.000000000 - -47.417011867
13 Br1 Ryd(7p) -0.000000000 - 17.387092699
14 Br1 Ryd(9p) -0.000000000 - 167.822145249
15 Br1 Ryd(8p) 0.000000000 - 106.488223143
16 Br1 Ryd(5p) 0.000000000 - 1.033840870
17 Br1 Ryd(6p) 0.000000000 - 8.188086478
18 Br1 Cor(3p) 2.000000000 - -8.788818074
19 Br1 Cor(4p) 2.000000000 - -6.033203198
20 Br1 Val(2p) 2.000000000 - -47.417011867
21 Br1 Ryd(7p) -0.000000000 - 17.387092699
22 Br1 Ryd(9p) -0.000000000 - 167.822145249
23 Br1 Ryd(8p) 0.000000000 - 106.488223143
24 Br1 Ryd(5p) -0.000000000 - 1.033840870
25 Br1 Ryd(6p) -0.000000000 - 8.188086478
26 Br1 Cor(3p) 2.000000000 - -8.788818074
27 Br1 Cor(4p) 2.000000000 - -6.033203198
28 Br1 Val(2p) 2.000000000 - -47.417011867
29 Br1 Ryd(7p) -0.000000000 - 17.387092699
30 Br1 Ryd(9p) 0.000000000 - 167.822145249
31 Br1 Ryd(8p) -0.000000000 - 106.488223143
32 Br1 Ryd(5p) -0.000000000 - 1.033840870
33 Br1 Ryd(6p) -0.000000000 - 8.188086478
34 Br1 Cor(3d) 2.000000000 - -2.327817145
35 Br1 Ryd(6d) -0.000000000 - 5.754329410
36 Br1 Ryd(4d) 0.000000000 - 0.572599915
37 Br1 Ryd(5d) 0.000000000 - 2.778992889
38 Br1 Cor(3d) 2.000000000 - -2.327817145
39 Br1 Ryd(6d) 0.000000000 - 5.754329410
40 Br1 Ryd(4d) -0.000000000 - 0.572599915
41 Br1 Ryd(5d) 0.000000000 - 2.778992889
42 Br1 Cor(3d) 2.000000000 - -2.327817145
43 Br1 Ryd(6d) -0.000000000 - 5.754329410
44 Br1 Ryd(4d) 0.000000000 - 0.572599915
45 Br1 Ryd(5d) 0.000000000 - 2.778992889
46 Br1 Cor(3d) 2.000000000 - -2.327817145
47 Br1 Ryd(6d) -0.000000000 - 5.754329410
48 Br1 Ryd(4d) 0.000000000 - 0.572599915
49 Br1 Ryd(5d) -0.000000000 - 2.778992890
50 Br1 Cor(3d) 2.000000000 - -2.327817145
51 Br1 Ryd(6d) 0.000000000 - 5.754329410
52 Br1 Ryd(4d) 0.000000000 - 0.572599915
53 Br1 Ryd(5d) -0.000000000 - 2.778992890

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Br1 s(100.00%) 2.000000000 - -8.569999818
2 CR(2)Br1 s(100.00%) 2.000000000 - -444.102558211
3 CR(3)Br1 s(100.00%) 2.000000000 - -28.741792440
4 CR(4)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -8.788818074
5 CR(5)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -6.033203198
6 CR(6)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -8.788818074
7 CR(7)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -6.033203198
8 CR(8)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -8.788818074
9 CR(9)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -6.033203198
10 CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 - -2.327817145
11 CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 - -2.327817145
12 CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 - -2.327817145
13 CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 - -2.327817145
14 CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 - -2.327817145
15 LP(1)Br1 s(100.00%) 2.000000000 - -72.140562515
16 LP(2)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -47.417011867
17 LP(3)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -47.417011867
18 LP(4)Br1 s(0.00%)p1.00(100.00%) 2.000000000 - -47.417011867
19 RY*(1)Br1 s(100.00%) -0.000000000 - 24.160228201
20 RY*(2)Br1 s(100.00%) -0.000000000 - 13.080396959
21 RY*(3)Br1 s(100.00%) -0.000000000 - 849.363641529
22 RY*(4)Br1 s(100.00%) -0.000000000 - 8.665945772
23 RY*(5)Br1 s(100.00%) 0.000000000 - 181.162185669
24 RY*(6)Br1 s(0.00%)p1.00(100.00%) 0.000000000 - 17.387092699
25 RY*(7)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 167.822145249
26 RY*(8)Br1 s(0.00%)p1.00(100.00%) 0.000000000 - 106.488223143
27 RY*(9)Br1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.033840870
28 RY*(10)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 8.188086478
29 RY*(11)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 17.387092699
30 RY*(12)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 167.822145249
31 RY*(13)Br1 s(0.00%)p1.00(100.00%) 0.000000000 - 106.488223143
32 RY*(14)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.033840870
33 RY*(15)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 8.188086478
34 RY*(16)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 17.387092699
35 RY*(17)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 167.822145249
36 RY*(18)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 106.488223143
37 RY*(19)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.033840870
38 RY*(20)Br1 s(0.00%)p1.00(100.00%) -0.000000000 - 8.188086478
39 RY*(21)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 5.754329410
40 RY*(22)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.572599915
41 RY*(23)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.778992889
42 RY*(24)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 5.754329410
43 RY*(25)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.572599915
44 RY*(26)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.778992889
45 RY*(27)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 5.754329410
46 RY*(28)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.572599915
47 RY*(29)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.778992889
48 RY*(30)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 5.754329410
49 RY*(31)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.572599915
50 RY*(32)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.778992890
51 RY*(33)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 5.754329410
52 RY*(34)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.572599915
53 RY*(35)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.778992890

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Br1 520 2.000000000 - -8.569999818
2 CR(2)Br1 521 2.000000000 - -444.102558211
3 CR(3)Br1 522 2.000000000 - -28.741792440
4 CR(4)Br1 523 2.000000000 - -8.788818074
5 CR(5)Br1 524 2.000000000 - -6.033203198
6 CR(6)Br1 525 2.000000000 - -8.788818074
7 CR(7)Br1 526 2.000000000 - -6.033203198
8 CR(8)Br1 527 2.000000000 - -8.788818074
9 CR(9)Br1 528 2.000000000 - -6.033203198
10 CR(10)Br1 529 2.000000000 - -2.327817145
11 CR(11)Br1 530 2.000000000 - -2.327817145
12 CR(12)Br1 531 2.000000000 - -2.327817145
13 CR(13)Br1 532 2.000000000 - -2.327817145
14 CR(14)Br1 533 2.000000000 - -2.327817145
15 LP(1)Br1 534 2.000000000 - -72.140562515
16 LP(2)Br1 535 2.000000000 - -47.417011867
17 LP(3)Br1 536 2.000000000 - -47.417011867
18 LP(4)Br1 537 2.000000000 - -47.417011867
19 RY*(1)Br1 538 -0.000000000 - 24.160228201
20 RY*(2)Br1 539 -0.000000000 - 13.080396959
21 RY*(3)Br1 540 -0.000000000 - 849.363641529
22 RY*(4)Br1 541 -0.000000000 - 8.665945772
23 RY*(5)Br1 542 0.000000000 - 181.162185669
24 RY*(6)Br1 543 0.000000000 - 17.387092699
25 RY*(7)Br1 544 -0.000000000 - 167.822145249
26 RY*(8)Br1 545 0.000000000 - 106.488223143
27 RY*(9)Br1 546 0.000000000 - 1.033840870
28 RY*(10)Br1 547 -0.000000000 - 8.188086478
29 RY*(11)Br1 548 -0.000000000 - 17.387092699
30 RY*(12)Br1 549 -0.000000000 - 167.822145249
31 RY*(13)Br1 550 0.000000000 - 106.488223143
32 RY*(14)Br1 551 -0.000000000 - 1.033840870
33 RY*(15)Br1 552 -0.000000000 - 8.188086478
34 RY*(16)Br1 553 -0.000000000 - 17.387092699
35 RY*(17)Br1 554 -0.000000000 - 167.822145249
36 RY*(18)Br1 555 -0.000000000 - 106.488223143
37 RY*(19)Br1 556 -0.000000000 - 1.033840870
38 RY*(20)Br1 557 -0.000000000 - 8.188086478
39 RY*(21)Br1 558 -0.000000000 - 5.754329410
40 RY*(22)Br1 559 0.000000000 - 0.572599915
41 RY*(23)Br1 560 0.000000000 - 2.778992889
42 RY*(24)Br1 561 -0.000000000 - 5.754329410
43 RY*(25)Br1 562 -0.000000000 - 0.572599915
44 RY*(26)Br1 563 0.000000000 - 2.778992889
45 RY*(27)Br1 564 -0.000000000 - 5.754329410
46 RY*(28)Br1 565 0.000000000 - 0.572599915
47 RY*(29)Br1 566 0.000000000 - 2.778992889
48 RY*(30)Br1 567 -0.000000000 - 5.754329410
49 RY*(31)Br1 568 0.000000000 - 0.572599915
50 RY*(32)Br1 569 -0.000000000 - 2.778992890
51 RY*(33)Br1 570 -0.000000000 - 5.754329410
52 RY*(34)Br1 571 0.000000000 - 0.572599915
53 RY*(35)Br1 572 -0.000000000 - 2.778992890

Quote

NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS