WebMO Job Summary

557218: C2H2 acetylene 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 C2H2
Symmetry D*H
Basis 6-31G(d)
RB3LYP Energy -77.3290666372 Hartree
Dipole Moment 0.0000 Debye
Server batch (570281)
CPU time 35.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 35.1797526 1.17347023453
c 35.1797526 1.17347023453

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 SGG 2 - -10.19581 Ha
2 SGU 2 - -10.19343 Ha
3 SGG 2 - -0.74728 Ha
4 SGU 2 - -0.56474 Ha
5 SGG 2 - -0.49111 Ha
6 PIU 2 - -0.28755 Ha
7 PIU 2 - -0.28755 Ha
8 PIG 0 - 0.04811 Ha
9 PIG 0 - 0.04811 Ha
10 SGU 0 - 0.11424 Ha
11 SGG 0 - 0.15792 Ha
12 SGU 0 - 0.42827 Ha
13 SGG 0 - 0.4655 Ha
14 PIU 0 - 0.5255 Ha
15 PIU 0 - 0.5255 Ha
16 PIG 0 - 0.65043 Ha
17 PIG 0 - 0.65043 Ha
18 SGU 0 - 0.74976 Ha
19 SGG 0 - 0.8274 Ha
20 SGG 0 - 1.02524 Ha
21 SGU 0 - 1.21183 Ha
22 PIU 0 - 1.50162 Ha
23 PIU 0 - 1.50162 Ha
24 SGU 0 - 1.50179 Ha
25 DLTG 0 - 1.54443 Ha
26 DLTG 0 - 1.54443 Ha
27 DLTU 0 - 1.93803 Ha
28 DLTU 0 - 1.93803 Ha
29 SGG 0 - 2.42583 Ha
30 PIG 0 - 2.4822 Ha
31 PIG 0 - 2.4822 Ha
32 SGU 0 - 3.18312 Ha
33 SGG 0 - 4.12863 Ha
34 SGU 0 - 4.32451 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.25811  
2 C -0.25811  
3 H 0.25811  
4 H 0.25811  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996742 - -10.194579755 Hartree
2 C1 Val(2s) 1.029700716 - -0.083872887 Hartree
3 C1 Ryd(3s) 0.002492712 - 1.235833041 Hartree
4 C1 Ryd(4s) 0.000012291 - 3.624293978 Hartree
5 C1 Val(2p) 0.999136234 - -0.097015670 Hartree
6 C1 Ryd(3p) 0.000008859 - 0.574364584 Hartree
7 C1 Val(2p) 0.999136234 - -0.097015670 Hartree
8 C1 Ryd(3p) 0.000008859 - 0.574364584 Hartree
9 C1 Val(2p) 1.222865150 - 0.074482338 Hartree
10 C1 Ryd(3p) 0.001424397 - 1.087821178 Hartree
11 C1 Ryd(3d) 0.000000000 - 1.741230412 Hartree
12 C1 Ryd(3d) 0.000854908 - 1.982806078 Hartree
13 C1 Ryd(3d) 0.000854908 - 1.982806078 Hartree
14 C1 Ryd(3d) 0.000000000 - 1.741228551 Hartree
15 C1 Ryd(3d) 0.001615212 - 2.799411346 Hartree
16 C2 Cor(1s) 1.999996742 - -10.194579755 Hartree
17 C2 Val(2s) 1.029700716 - -0.083872887 Hartree
18 C2 Ryd(3s) 0.002492712 - 1.235833041 Hartree
19 C2 Ryd(4s) 0.000012291 - 3.624293978 Hartree
20 C2 Val(2p) 0.999136234 - -0.097015670 Hartree
21 C2 Ryd(3p) 0.000008859 - 0.574364584 Hartree
22 C2 Val(2p) 0.999136234 - -0.097015670 Hartree
23 C2 Ryd(3p) 0.000008859 - 0.574364584 Hartree
24 C2 Val(2p) 1.222865150 - 0.074482338 Hartree
25 C2 Ryd(3p) 0.001424397 - 1.087821178 Hartree
26 C2 Ryd(3d) 0.000000000 - 1.741230412 Hartree
27 C2 Ryd(3d) 0.000854908 - 1.982806078 Hartree
28 C2 Ryd(3d) 0.000854908 - 1.982806078 Hartree
29 C2 Ryd(3d) 0.000000000 - 1.741228551 Hartree
30 C2 Ryd(3d) 0.001615212 - 2.799411346 Hartree
31 H3 Val(1s) 0.741532022 - 0.116764402 Hartree
32 H3 Ryd(2s) 0.000360758 - 0.515691287 Hartree
33 H4 Val(1s) 0.741532022 - 0.116764402 Hartree
34 H4 Ryd(2s) 0.000360758 - 0.515691287 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996742 - -10.194579755 Hartree
2 CR(1)C2 s(100.00%) 1.999996742 - -10.194579755 Hartree
3 BD(1)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.000000000 - -0.094403663 Hartree
4 BD(1)C2(C1) 2s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.000000000 - -0.094403663 Hartree
5 BD(2)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.000000000 - -0.094403663 Hartree
6 BD(2)C2(C1) 2s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.000000000 - -0.094403663 Hartree
7 BD(3)C1(C2) 1s(52.56%)p0.90(47.36%)d0.00(0.08%) 0.999578059 - 0.170603719 Hartree
8 BD(3)C2(C1) 2s(52.56%)p0.90(47.36%)d0.00(0.08%) 0.999578059 - 0.170603719 Hartree
9 BD(1)C1(H4) 1s(47.34%)p1.11(52.58%)d0.00(0.07%) 1.256019797 - -0.165078714 Hartree
10 BD(1)H4(C1) 4s(100.00%) 0.741527757 - 0.118001205 Hartree
11 BD(1)C2(H3) 2s(47.34%)p1.11(52.58%)d0.00(0.07%) 1.256019797 - -0.165078714 Hartree
12 BD(1)H3(C2) 3s(100.00%) 0.741527757 - 0.118001205 Hartree
13 RY(1)C1 s(60.04%)p0.66(39.90%)d0.00(0.06%) 0.002510514 - 1.384098467 Hartree
14 RY(2)C1 s(45.13%)p0.61(27.76%)d0.60(27.11%) 0.000000572 - 1.759267186 Hartree
15 RY(3)C1 s(36.57%)p0.05(1.86%)d1.68(61.56%) 0.000001537 - 3.334692262 Hartree
16 RY(4)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.574821405 Hartree
17 RY(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.574821405 Hartree
18 RY(6)C1 s(58.36%)p0.52(30.54%)d0.19(11.10%) 0.000000000 - 2.254386074 Hartree
19 RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.741230412 Hartree
20 RY(8)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000000 - 1.979737249 Hartree
21 RY(9)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000000 - 1.979737249 Hartree
22 RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.741228551 Hartree
23 RY(1)C2 s(60.04%)p0.66(39.90%)d0.00(0.06%) 0.002510514 - 1.384098467 Hartree
24 RY(2)C2 s(45.13%)p0.61(27.76%)d0.60(27.11%) 0.000000572 - 1.759266878 Hartree
25 RY(3)C2 s(36.57%)p0.05(1.86%)d1.68(61.56%) 0.000001537 - 3.334692177 Hartree
26 RY(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.574821405 Hartree
27 RY(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.574821405 Hartree
28 RY(6)C2 s(58.36%)p0.52(30.54%)d0.19(11.10%) 0.000000000 - 2.254386467 Hartree
29 RY(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.741230412 Hartree
30 RY(8)C2 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000000 - 1.979737249 Hartree
31 RY(9)C2 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000000 - 1.979737249 Hartree
32 RY(10)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.741228551 Hartree
33 RY(1)H3 s(100.00%) 0.000365023 - 0.514454484 Hartree
34 RY(1)H4 s(100.00%) 0.000365023 - 0.514454484 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 635 1.999996742 - -10.194579755 Hartree
2 CR(1)C2 636 1.999996742 - -10.194579755 Hartree
3 BD(1)C1-C2 637, 638 2.000000000 - -0.287549358 Hartree
4 BD(2)C1-C2 639, 640 2.000000000 - -0.287549358 Hartree
5 BD(3)C1-C2 641, 642 1.991550105 - -0.693433437 Hartree
6 BD(1)C1-H4 643, 644 1.992051483 - -0.545935938 Hartree
7 BD(1)C2-H3 645, 646 1.992051483 - -0.545935938 Hartree
8 BD*(1)C1-C2 0.000000000 - 0.098742032 Hartree
9 BD*(2)C1-C2 0.000000000 - 0.098742032 Hartree
10 BD*(3)C1-C2 0.007606012 - 1.034640876 Hartree
11 BD*(1)C1-H4 0.005496071 - 0.498858430 Hartree
12 BD*(1)C2-H3 0.005496071 - 0.498858430 Hartree
13 RY(1)C1 647 0.002510514 - 1.384098467 Hartree
14 RY(2)C1 648 0.000000572 - 1.759267186 Hartree
15 RY(3)C1 649 0.000001537 - 3.334692262 Hartree
16 RY(4)C1 650 0.000000000 - 0.574821405 Hartree
17 RY(5)C1 651 0.000000000 - 0.574821405 Hartree
18 RY(6)C1 652 0.000000000 - 2.254386074 Hartree
19 RY(7)C1 653 0.000000000 - 1.741230412 Hartree
20 RY(8)C1 654 0.000000000 - 1.979737249 Hartree
21 RY(9)C1 655 0.000000000 - 1.979737249 Hartree
22 RY(10)C1 656 0.000000000 - 1.741228551 Hartree
23 RY(1)C2 657 0.002510514 - 1.384098467 Hartree
24 RY(2)C2 658 0.000000572 - 1.759266878 Hartree
25 RY(3)C2 659 0.000001537 - 3.334692177 Hartree
26 RY(4)C2 660 0.000000000 - 0.574821405 Hartree
27 RY(5)C2 661 0.000000000 - 0.574821405 Hartree
28 RY(6)C2 662 0.000000000 - 2.254386467 Hartree
29 RY(7)C2 663 0.000000000 - 1.741230412 Hartree
30 RY(8)C2 664 0.000000000 - 1.979737249 Hartree
31 RY(9)C2 665 0.000000000 - 1.979737249 Hartree
32 RY(10)C2 666 0.000000000 - 1.741228551 Hartree
33 RY(1)H3 667 0.000365023 - 0.514454484 Hartree
34 RY(1)H4 668 0.000365023 - 0.514454484 Hartree

Quote

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