WebMO Job Summary

556916: Cl2 chlorine in water, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry Cl2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -920.35081629 Hartree
Dipole Moment 0.0000 Debye
Server batch (569979)
CPU time 32.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 6.9247009 0.23098315902
c 6.9247009 0.23098315902

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGU 2 - -101.60185 Ha
2 SGG 2 - -101.60185 Ha
3 SGU 2 - -9.51709 Ha
4 SGG 2 - -9.51707 Ha
5 SGU 2 - -7.28467 Ha
6 SGG 2 - -7.28467 Ha
7 PIG 2 - -7.26927 Ha
8 PIG 2 - -7.26927 Ha
9 PIU 2 - -7.26925 Ha
10 PIU 2 - -7.26925 Ha
11 SGG 2 - -0.9316 Ha
12 SGU 2 - -0.7761 Ha
13 SGG 2 - -0.47143 Ha
14 PIU 2 - -0.40593 Ha
15 PIU 2 - -0.40593 Ha
16 PIG 2 - -0.31275 Ha
17 PIG 2 - -0.31275 Ha
18 SGU 0 - -0.13959 Ha
19 SGG 0 - 0.31934 Ha
20 SGU 0 - 0.37222 Ha
21 PIU 0 - 0.40587 Ha
22 PIU 0 - 0.40587 Ha
23 SGG 0 - 0.41218 Ha
24 PIG 0 - 0.45533 Ha
25 PIG 0 - 0.45533 Ha
26 SGU 0 - 0.51 Ha
27 PIU 0 - 0.71614 Ha
28 PIU 0 - 0.71614 Ha
29 SGG 0 - 0.75606 Ha
30 DLTG 0 - 0.81895 Ha
31 DLTG 0 - 0.81896 Ha
32 DLTU 0 - 0.84348 Ha
33 DLTU 0 - 0.84349 Ha
34 PIG 0 - 0.93924 Ha
35 PIG 0 - 0.93924 Ha
36 SGU 0 - 1.25735 Ha
37 SGG 0 - 4.12004 Ha
38 SGU 0 - 4.21454 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cl 0.00000  
2 Cl 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 Cl1 Cor(1s) 1.999999999 - -101.401749471 Hartree
2 Cl1 Cor(2s) 1.999996585 - -9.716832699 Hartree
3 Cl1 Val(3s) 1.943552462 - -0.812716828 Hartree
4 Cl1 Ryd(4s) 0.002400567 - 0.492811343 Hartree
5 Cl1 Ryd(5s) 0.000000065 - 4.124822630 Hartree
6 Cl1 Cor(2p) 1.999998817 - -7.269243614 Hartree
7 Cl1 Val(3p) 1.996727874 - -0.357690865 Hartree
8 Cl1 Ryd(4p) 0.000848701 - 0.439334692 Hartree
9 Cl1 Cor(2p) 1.999998817 - -7.269243614 Hartree
10 Cl1 Val(3p) 1.996727874 - -0.357690865 Hartree
11 Cl1 Ryd(4p) 0.000848701 - 0.439334692 Hartree
12 Cl1 Cor(2p) 1.999994118 - -7.284738391 Hartree
13 Cl1 Val(3p) 1.042590938 - -0.332074038 Hartree
14 Cl1 Ryd(4p) 0.003578465 - 0.452932899 Hartree
15 Cl1 Ryd(3d) 0.000000000 - 0.831219275 Hartree
16 Cl1 Ryd(3d) 0.002424609 - 0.817286588 Hartree
17 Cl1 Ryd(3d) 0.002424609 - 0.817286588 Hartree
18 Cl1 Ryd(3d) 0.000000000 - 0.831220949 Hartree
19 Cl1 Ryd(3d) 0.007886800 - 0.895453053 Hartree
20 Cl2 Cor(1s) 1.999999999 - -101.401749472 Hartree
21 Cl2 Cor(2s) 1.999996585 - -9.716832699 Hartree
22 Cl2 Val(3s) 1.943552462 - -0.812716828 Hartree
23 Cl2 Ryd(4s) 0.002400567 - 0.492811343 Hartree
24 Cl2 Ryd(5s) 0.000000065 - 4.124822630 Hartree
25 Cl2 Cor(2p) 1.999998817 - -7.269243614 Hartree
26 Cl2 Val(3p) 1.996727874 - -0.357690865 Hartree
27 Cl2 Ryd(4p) 0.000848701 - 0.439334692 Hartree
28 Cl2 Cor(2p) 1.999998817 - -7.269243614 Hartree
29 Cl2 Val(3p) 1.996727874 - -0.357690865 Hartree
30 Cl2 Ryd(4p) 0.000848701 - 0.439334692 Hartree
31 Cl2 Cor(2p) 1.999994118 - -7.284738391 Hartree
32 Cl2 Val(3p) 1.042590938 - -0.332074038 Hartree
33 Cl2 Ryd(4p) 0.003578465 - 0.452932899 Hartree
34 Cl2 Ryd(3d) 0.000000000 - 0.831219275 Hartree
35 Cl2 Ryd(3d) 0.002424609 - 0.817286588 Hartree
36 Cl2 Ryd(3d) 0.002424609 - 0.817286588 Hartree
37 Cl2 Ryd(3d) 0.000000000 - 0.831220949 Hartree
38 Cl2 Ryd(3d) 0.007886800 - 0.895453053 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)Cl1 s(100.00%) 1.999999999 - -101.401749471 Hartree
2 CR(2)Cl1 s(100.00%) 1.999996585 - -9.716832699 Hartree
3 CR(3)Cl1 s(0.00%)p1.00(100.00%) 1.999998817 - -7.269243614 Hartree
4 CR(4)Cl1 s(0.00%)p1.00(100.00%) 1.999998817 - -7.269243614 Hartree
5 CR(5)Cl1 s(0.00%)p1.00(100.00%) 1.999994118 - -7.284738391 Hartree
6 CR(1)Cl2 s(100.00%) 1.999999999 - -101.401749472 Hartree
7 CR(2)Cl2 s(100.00%) 1.999996585 - -9.716832699 Hartree
8 CR(3)Cl2 s(0.00%)p1.00(100.00%) 1.999998817 - -7.269243614 Hartree
9 CR(4)Cl2 s(0.00%)p1.00(100.00%) 1.999998817 - -7.269243614 Hartree
10 CR(5)Cl2 s(0.00%)p1.00(100.00%) 1.999994118 - -7.284738391 Hartree
11 LP(1)Cl1 s(94.44%)p0.06(5.56%)d0.00(0.00%) 1.999879017 - -0.790377518 Hartree
12 LP(2)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.997636718 - -0.358070393 Hartree
13 LP(3)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.997636718 - -0.358070393 Hartree
14 LP(1)Cl2 s(94.44%)p0.06(5.56%)d0.00(0.00%) 1.999879017 - -0.790377518 Hartree
15 LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.997636718 - -0.358070393 Hartree
16 LP(3)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.997636718 - -0.358070393 Hartree
17 BD(1)Cl1(Cl2) 1s(5.73%)p16.32(93.50%)d0.14(0.78%) 1.000000099 - -0.344495821 Hartree
18 BD(1)Cl2(Cl1) 2s(5.73%)p16.32(93.50%)d0.14(0.78%) 1.000000099 - -0.344495821 Hartree
19 RY(1)Cl1 s(0.00%)p1.00(17.45%)d4.73(82.55%) 0.002363512 - 0.726538072 Hartree
20 RY(2)Cl1 s(0.00%)p1.00(17.45%)d4.73(82.55%) 0.002363512 - 0.726538072 Hartree
21 RY(3)Cl1 s(2.92%)p0.40(1.17%)d32.85(95.91%) 0.000126175 - 0.810385735 Hartree
22 RY(4)Cl1 s(43.78%)p1.23(53.74%)d0.06(2.48%) 0.000003453 - 0.585900411 Hartree
23 RY(5)Cl1 s(0.00%)p1.00(82.57%)d0.21(17.43%) 0.000000953 - 0.530462737 Hartree
24 RY(6)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.831219275 Hartree
25 RY(7)Cl1 s(56.31%)p0.76(42.86%)d0.01(0.83%) 0.000000541 - 0.691091051 Hartree
26 RY(8)Cl1 s(96.82%)p0.03(3.18%)d0.00(0.00%) 0.000000013 - 3.868725201 Hartree
27 RY(9)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.831220949 Hartree
28 RY(10)Cl1 s(0.00%)p1.00(82.57%)d0.21(17.43%) 0.000000953 - 0.530462737 Hartree
29 RY(1)Cl2 s(0.00%)p1.00(17.45%)d4.73(82.55%) 0.002363512 - 0.726538072 Hartree
30 RY(2)Cl2 s(0.00%)p1.00(17.45%)d4.73(82.55%) 0.002363512 - 0.726538072 Hartree
31 RY(3)Cl2 s(2.92%)p0.40(1.17%)d32.85(95.91%) 0.000126175 - 0.810385735 Hartree
32 RY(4)Cl2 s(43.78%)p1.23(53.74%)d0.06(2.48%) 0.000003453 - 0.585900411 Hartree
33 RY(5)Cl2 s(0.00%)p1.00(82.57%)d0.21(17.43%) 0.000000953 - 0.530462737 Hartree
34 RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.831219275 Hartree
35 RY(7)Cl2 s(56.31%)p0.76(42.86%)d0.01(0.83%) 0.000000541 - 0.691091076 Hartree
36 RY(8)Cl2 s(96.82%)p0.03(3.18%)d0.00(0.00%) 0.000000013 - 3.868725175 Hartree
37 RY(9)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.831220949 Hartree
38 RY(10)Cl2 s(0.00%)p1.00(82.57%)d0.21(17.43%) 0.000000953 - 0.530462737 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)Cl1 1 1.999999999 - -101.401749471 Hartree
2 CR(2)Cl1 2 1.999996585 - -9.716832699 Hartree
3 CR(3)Cl1 3 1.999998817 - -7.269243614 Hartree
4 CR(4)Cl1 4 1.999998817 - -7.269243614 Hartree
5 CR(5)Cl1 5 1.999994118 - -7.284738391 Hartree
6 CR(1)Cl2 6 1.999999999 - -101.401749472 Hartree
7 CR(2)Cl2 7 1.999996585 - -9.716832699 Hartree
8 CR(3)Cl2 8 1.999998817 - -7.269243614 Hartree
9 CR(4)Cl2 9 1.999998817 - -7.269243614 Hartree
10 CR(5)Cl2 10 1.999994118 - -7.284738391 Hartree
11 LP(1)Cl1 11 1.999879017 - -0.790377518 Hartree
12 LP(2)Cl1 12 1.997636718 - -0.358070393 Hartree
13 LP(3)Cl1 13 1.997636718 - -0.358070393 Hartree
14 LP(1)Cl2 14 1.999879017 - -0.790377518 Hartree
15 LP(2)Cl2 15 1.997636718 - -0.358070393 Hartree
16 LP(3)Cl2 16 1.997636718 - -0.358070393 Hartree
17 BD(1)Cl1-Cl2 17, 18 2.000000000 - -0.598649030 Hartree
18 BD*(1)Cl1-Cl2 0.000000199 - -0.090342611 Hartree
19 RY(1)Cl1 19 0.002363512 - 0.726538072 Hartree
20 RY(2)Cl1 20 0.002363512 - 0.726538072 Hartree
21 RY(3)Cl1 21 0.000126175 - 0.810385735 Hartree
22 RY(4)Cl1 22 0.000003453 - 0.585900411 Hartree
23 RY(5)Cl1 23 0.000000953 - 0.530462737 Hartree
24 RY(6)Cl1 24 0.000000000 - 0.831219275 Hartree
25 RY(7)Cl1 25 0.000000541 - 0.691091051 Hartree
26 RY(8)Cl1 26 0.000000013 - 3.868725201 Hartree
27 RY(9)Cl1 27 0.000000000 - 0.831220949 Hartree
28 RY(10)Cl1 28 0.000000953 - 0.530462737 Hartree
29 RY(1)Cl2 29 0.002363512 - 0.726538072 Hartree
30 RY(2)Cl2 30 0.002363512 - 0.726538072 Hartree
31 RY(3)Cl2 31 0.000126175 - 0.810385735 Hartree
32 RY(4)Cl2 32 0.000003453 - 0.585900411 Hartree
33 RY(5)Cl2 33 0.000000953 - 0.530462737 Hartree
34 RY(6)Cl2 34 0.000000000 - 0.831219275 Hartree
35 RY(7)Cl2 35 0.000000541 - 0.691091076 Hartree
36 RY(8)Cl2 36 0.000000013 - 3.868725175 Hartree
37 RY(9)Cl2 37 0.000000000 - 0.831220949 Hartree
38 RY(10)Cl2 38 0.000000953 - 0.530462737 Hartree

Quote

PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686