WebMO Job Summary

33554: Zn (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 Zn
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -1779.35352231 Hartree
Dipole Moment 0.0000 Debye
Server class (34159)
CPU time 2.6 sec

Partial Charges

Atom Symbol Charge
1 Zn -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -347.22878
2 A1G 2 α -42.16688
3 T1U 2 α -37.16893
4 T1U 2 α -37.16893
5 T1U 2 α -37.16893
6 A1G 2 α -4.80495
7 T1U 2 α -3.19726
8 T1U 2 α -3.19726
9 T1U 2 α -3.19726
10 T2G 2 α -0.47578
11 T2G 2 α -0.47578
12 T2G 2 α -0.47578
13 EG 2 α -0.47578
14 EG 2 α -0.47578
15 A1G 2 α -0.24034
16 T1U 0 α -0.02609
17 T1U 0 α -0.02609
18 T1U 0 α -0.02609
19 A1G 0 α 0.009
20 A1G 0 α 0.20083
21 T1U 0 α 0.2019
22 T1U 0 α 0.2019
23 T1U 0 α 0.2019
24 T2G 0 α 0.33533
25 T2G 0 α 0.33533
26 T2G 0 α 0.33533
27 EG 0 α 0.33533
28 EG 0 α 0.33533
29 T2G 0 α 1.80199
30 T2G 0 α 1.80199
31 T2G 0 α 1.80199
32 EG 0 α 1.80199
33 EG 0 α 1.80199
34 T1U 0 α 1.96103
35 T1U 0 α 1.96103
36 T1U 0 α 1.96103
37 T2U 0 α 2.36373
38 T2U 0 α 2.36373
39 T2U 0 α 2.36373
40 A2U 0 α 2.36373
41 T1U 0 α 2.36373
42 T1U 0 α 2.36373
43 T1U 0 α 2.36373
44 A1G 0 α 3.60944
45 T2G 0 α 7.8415
46 T2G 0 α 7.8415
47 T2G 0 α 7.8415
48 EG 0 α 7.8415
49 EG 0 α 7.8415
50 T2U 0 α 8.86509
51 T2U 0 α 8.86509
52 T2U 0 α 8.86509
53 A2U 0 α 8.86509
54 T1U 0 α 8.86509
55 T1U 0 α 8.86509
56 T1U 0 α 8.86509
57 T1U 0 α 10.29675
58 T1U 0 α 10.29675
59 T1U 0 α 10.29675
60 A1G 0 α 33.96712
61 T1U 0 α 44.45215
62 T1U 0 α 44.45215
63 T1U 0 α 44.45215
64 A1G 0 α 187.48255
65 A1G 0 α 978.91327
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Zn -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Zn1 Cor(2S) 2.000000000 - -112.689265268
2 Zn1 Cor(3S) 2.000000000 - -71.135421337
3 Zn1 Cor(1S) 2.000000000 - -201.769411088
4 Zn1 Val(4S) 2.000000000 - -8.846852406
5 Zn1 Ryd(9S) -0.000000000 - 261.150341251
6 Zn1 Ryd(7S) -0.000000000 - 13.592053709
7 Zn1 Ryd(6S) -0.000000000 - 6.161449195
8 Zn1 Ryd(8S) 0.000000000 - 149.126731548
9 Zn1 Ryd(5S) 0.000000000 - 5.446868628
10 Zn1 Ryd(10S) 0.000000000 - 768.704759678
11 Zn1 Cor(2p) 2.000000000 - -35.630984939
12 Zn1 Cor(3p) 2.000000000 - -4.735212063
13 Zn1 Ryd(5p) 0.000000000 - 0.973401327
14 Zn1 Ryd(8p) -0.000000000 - 36.813748314
15 Zn1 Ryd(7p) -0.000000000 - 17.342007526
16 Zn1 Ryd(4p) 0.000000000 - 0.049682445
17 Zn1 Val(6p) 0.000000000 - 1.706907741
18 Zn1 Cor(2p) 2.000000000 - -35.630984939
19 Zn1 Cor(3p) 2.000000000 - -4.735212063
20 Zn1 Ryd(5p) -0.000000000 - 0.973401327
21 Zn1 Ryd(8p) -0.000000000 - 36.813748314
22 Zn1 Ryd(7p) -0.000000000 - 17.342007526
23 Zn1 Val(4p) -0.000000000 - 0.049682445
24 Zn1 Ryd(6p) -0.000000000 - 1.706907741
25 Zn1 Cor(2p) 2.000000000 - -35.630984939
26 Zn1 Cor(3p) 2.000000000 - -4.735212063
27 Zn1 Ryd(5p) -0.000000000 - 0.973401327
28 Zn1 Ryd(8p) -0.000000000 - 36.813748314
29 Zn1 Ryd(7p) -0.000000000 - 17.342007526
30 Zn1 Ryd(4p) -0.000000000 - 0.049682445
31 Zn1 Val(6p) 0.000000000 - 1.706907741
32 Zn1 Val(3d) 2.000000000 - -0.475775572
33 Zn1 Ryd(5d) -0.000000000 - 1.696600099
34 Zn1 Ryd(4d) -0.000000000 - 0.519671707
35 Zn1 Ryd(6d) 0.000000000 - 7.762542776
36 Zn1 Val(3d) 2.000000000 - -0.475775572
37 Zn1 Ryd(5d) -0.000000000 - 1.696600099
38 Zn1 Ryd(4d) -0.000000000 - 0.519671707
39 Zn1 Ryd(6d) 0.000000000 - 7.762542776
40 Zn1 Val(3d) 2.000000000 - -0.475775572
41 Zn1 Ryd(5d) -0.000000000 - 1.696600099
42 Zn1 Ryd(4d) -0.000000000 - 0.519671707
43 Zn1 Ryd(6d) 0.000000000 - 7.762542776
44 Zn1 Val(3d) 2.000000000 - -0.475775572
45 Zn1 Ryd(5d) -0.000000000 - 1.696600099
46 Zn1 Ryd(4d) 0.000000000 - 0.519671707
47 Zn1 Ryd(6d) 0.000000000 - 7.762542776
48 Zn1 Val(3d) 2.000000000 - -0.475775572
49 Zn1 Ryd(5d) 0.000000000 - 1.696600099
50 Zn1 Ryd(4d) 0.000000000 - 0.519671707
51 Zn1 Ryd(6d) 0.000000000 - 7.762542776
52 Zn1 Ryd(4f) 0.000000000 - 4.926400110
53 Zn1 Ryd(5f) 0.000000000 - 6.302422701
54 Zn1 Ryd(4f) 0.000000000 - 4.926400110
55 Zn1 Ryd(5f) 0.000000000 - 6.302422701
56 Zn1 Ryd(4f) 0.000000000 - 4.926400110
57 Zn1 Ryd(5f) 0.000000000 - 6.302422701
58 Zn1 Ryd(4f) 0.000000000 - 4.926400110
59 Zn1 Ryd(5f) 0.000000000 - 6.302422701
60 Zn1 Ryd(4f) -0.000000000 - 4.926400110
61 Zn1 Ryd(5f) -0.000000000 - 6.302422701
62 Zn1 Ryd(4f) 0.000000000 - 4.926400110
63 Zn1 Ryd(5f) 0.000000000 - 6.302422701
64 Zn1 Ryd(4f) 0.000000000 - 4.926400110
65 Zn1 Ryd(5f) 0.000000000 - 6.302422701

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Zn1 s(100.00%) 2.000000000 α -112.689265268
2 CR(2)Zn1 s(100.00%) 2.000000000 α -71.135421337
3 CR(3)Zn1 s(100.00%) 2.000000000 α -201.769411088
4 CR(4)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -35.630984939
5 CR(5)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -4.735212063
6 CR(6)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -35.630984939
7 CR(7)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -4.735212063
8 CR(8)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -35.630984939
9 CR(9)Zn1 s(0.00%)p1.00(100.00%) 2.000000000 α -4.735212063
10 LP(1)Zn1 s(100.00%) 2.000000000 α -8.846852406
11 LP(2)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.475775572
12 LP(3)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.475775572
13 LP(4)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.475775572
14 LP(5)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.475775572
15 LP(6)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 2.000000000 α -0.475775572
16 LP*(7)Zn1 s(100.00%) -0.000000000 α 261.150341251
17 LP*(8)Zn1 s(100.00%) -0.000000000 α 13.592053709
18 LP*(9)Zn1 s(100.00%) 0.000000000 α 6.161449195
19 RY*(1)Zn1 s(100.00%) -0.000000000 α 149.126731548
20 RY*(2)Zn1 s(100.00%) 0.000000000 α 5.446868628
21 RY*(3)Zn1 s(100.00%) 0.000000000 α 768.704759678
22 RY*(4)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.973401327
23 RY*(5)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 36.813748314
24 RY*(6)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 17.342007526
25 RY*(7)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.049682445
26 RY*(8)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.706907741
27 RY*(9)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.973401327
28 RY*(10)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 36.813748314
29 RY*(11)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 17.342007526
30 RY*(12)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.049682445
31 RY*(13)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.706907741
32 RY*(14)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.973401327
33 RY*(15)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 36.813748314
34 RY*(16)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 17.342007526
35 RY*(17)Zn1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.049682445
36 RY*(18)Zn1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.706907741
37 RY*(19)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.696600099
38 RY*(20)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.519671707
39 RY*(21)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 7.762542776
40 RY*(22)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.696600099
41 RY*(23)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.519671707
42 RY*(24)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 7.762542776
43 RY*(25)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.696600099
44 RY*(26)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.519671707
45 RY*(27)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 7.762542776
46 RY*(28)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.696600099
47 RY*(29)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.519671707
48 RY*(30)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 7.762542776
49 RY*(31)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.696600099
50 RY*(32)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.519671707
51 RY*(33)Zn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 7.762542776
52 RY*(34)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
53 RY*(35)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701
54 RY*(36)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
55 RY*(37)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701
56 RY*(38)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
57 RY*(39)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701
58 RY*(40)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
59 RY*(41)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701
60 RY*(42)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 α 4.926400110
61 RY*(43)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 α 6.302422701
62 RY*(44)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
63 RY*(45)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701
64 RY*(46)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.926400110
65 RY*(47)Zn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 6.302422701

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Zn1 3454 2.000000000 α -112.689265268
2 CR(2)Zn1 3455 2.000000000 α -71.135421337
3 CR(3)Zn1 3456 2.000000000 α -201.769411088
4 CR(4)Zn1 3457 2.000000000 α -35.630984939
5 CR(5)Zn1 3458 2.000000000 α -4.735212063
6 CR(6)Zn1 3459 2.000000000 α -35.630984939
7 CR(7)Zn1 3460 2.000000000 α -4.735212063
8 CR(8)Zn1 3461 2.000000000 α -35.630984939
9 CR(9)Zn1 3462 2.000000000 α -4.735212063
10 LP(1)Zn1 3463 2.000000000 α -8.846852406
11 LP(2)Zn1 3464 2.000000000 α -0.475775572
12 LP(3)Zn1 3465 2.000000000 α -0.475775572
13 LP(4)Zn1 3466 2.000000000 α -0.475775572
14 LP(5)Zn1 3467 2.000000000 α -0.475775572
15 LP(6)Zn1 3468 2.000000000 α -0.475775572
16 LP*(7)Zn1 3469 -0.000000000 α 261.150341251
17 LP*(8)Zn1 3470 -0.000000000 α 13.592053709
18 LP*(9)Zn1 3471 0.000000000 α 6.161449195
19 RY*(1)Zn1 3472 -0.000000000 α 149.126731548
20 RY*(2)Zn1 3473 0.000000000 α 5.446868628
21 RY*(3)Zn1 3474 0.000000000 α 768.704759678
22 RY*(4)Zn1 3475 0.000000000 α 0.973401327
23 RY*(5)Zn1 3476 -0.000000000 α 36.813748314
24 RY*(6)Zn1 3477 0.000000000 α 17.342007526
25 RY*(7)Zn1 3478 0.000000000 α 0.049682445
26 RY*(8)Zn1 3479 0.000000000 α 1.706907741
27 RY*(9)Zn1 3480 -0.000000000 α 0.973401327
28 RY*(10)Zn1 3481 -0.000000000 α 36.813748314
29 RY*(11)Zn1 3482 -0.000000000 α 17.342007526
30 RY*(12)Zn1 3483 -0.000000000 α 0.049682445
31 RY*(13)Zn1 3484 -0.000000000 α 1.706907741
32 RY*(14)Zn1 3485 0.000000000 α 0.973401327
33 RY*(15)Zn1 3486 -0.000000000 α 36.813748314
34 RY*(16)Zn1 3487 -0.000000000 α 17.342007526
35 RY*(17)Zn1 3488 -0.000000000 α 0.049682445
36 RY*(18)Zn1 3489 0.000000000 α 1.706907741
37 RY*(19)Zn1 3490 -0.000000000 α 1.696600099
38 RY*(20)Zn1 3491 -0.000000000 α 0.519671707
39 RY*(21)Zn1 3492 -0.000000000 α 7.762542776
40 RY*(22)Zn1 3493 -0.000000000 α 1.696600099
41 RY*(23)Zn1 3494 -0.000000000 α 0.519671707
42 RY*(24)Zn1 3495 0.000000000 α 7.762542776
43 RY*(25)Zn1 3496 -0.000000000 α 1.696600099
44 RY*(26)Zn1 3497 -0.000000000 α 0.519671707
45 RY*(27)Zn1 3498 0.000000000 α 7.762542776
46 RY*(28)Zn1 3499 -0.000000000 α 1.696600099
47 RY*(29)Zn1 3500 0.000000000 α 0.519671707
48 RY*(30)Zn1 3501 0.000000000 α 7.762542776
49 RY*(31)Zn1 3502 0.000000000 α 1.696600099
50 RY*(32)Zn1 3503 0.000000000 α 0.519671707
51 RY*(33)Zn1 3504 0.000000000 α 7.762542776
52 RY*(34)Zn1 3505 0.000000000 α 4.926400110
53 RY*(35)Zn1 3506 0.000000000 α 6.302422701
54 RY*(36)Zn1 3507 0.000000000 α 4.926400110
55 RY*(37)Zn1 3508 0.000000000 α 6.302422701
56 RY*(38)Zn1 3509 0.000000000 α 4.926400110
57 RY*(39)Zn1 3510 0.000000000 α 6.302422701
58 RY*(40)Zn1 3511 0.000000000 α 4.926400110
59 RY*(41)Zn1 3512 0.000000000 α 6.302422701
60 RY*(42)Zn1 3513 -0.000000000 α 4.926400110
61 RY*(43)Zn1 3514 -0.000000000 α 6.302422701
62 RY*(44)Zn1 3515 0.000000000 α 4.926400110
63 RY*(45)Zn1 3516 0.000000000 α 6.302422701
64 RY*(46)Zn1 3517 0.000000000 α 4.926400110
65 RY*(47)Zn1 3518 0.000000000 α 6.302422701

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON