WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CO2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-188.580940224 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294241)
CPU time	1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.719493
2	O	-0.359747
3	O	-0.359747

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-19.23659 Hartree
2	SGU	2	-19.23659 Hartree
3	SGG	2	-10.38530 Hartree
4	SGG	2	-1.16098 Hartree
5	SGU	2	-1.11963 Hartree
6	SGG	2	-0.56234 Hartree
7	SGU	2	-0.51655 Hartree
8	PIU	2	-0.51277 Hartree
9	PIU	2	-0.51277 Hartree
10	PIG	2	-0.36997 Hartree
11	PIG	2	-0.36997 Hartree
12	PIU	0	0.02991 Hartree
13	PIU	0	0.02991 Hartree
14	SGG	0	0.08433 Hartree
15	SGU	0	0.36578 Hartree
16	PIU	0	0.47260 Hartree
17	PIU	0	0.47260 Hartree
18	SGG	0	0.58434 Hartree
19	SGU	0	0.73524 Hartree
20	SGG	0	0.78154 Hartree
21	PIG	0	0.87419 Hartree
22	PIG	0	0.87419 Hartree
23	SGU	0	1.03773 Hartree
24	PIU	0	1.04165 Hartree
25	PIU	0	1.04165 Hartree
26	SGG	0	1.37741 Hartree
27	DLTG	0	1.39388 Hartree
28	DLTG	0	1.39389 Hartree
29	PIG	0	1.40640 Hartree
30	PIG	0	1.40640 Hartree
31	DLTU	0	1.72628 Hartree
32	DLTU	0	1.72628 Hartree
33	SGU	0	1.83356 Hartree
34	DLTG	0	2.02760 Hartree
35	DLTG	0	2.02760 Hartree
36	PIU	0	2.12104 Hartree
37	PIU	0	2.12104 Hartree
38	SGG	0	2.72071 Hartree
39	SGU	0	2.91521 Hartree
40	PIG	0	2.95399 Hartree
41	PIG	0	2.95399 Hartree
42	SGG	0	3.04930 Hartree
43	SGG	0	3.74168 Hartree
44	SGG	0	4.38892 Hartree
45	SGU	0	4.45002 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	1.01832
2	O	-0.50916
3	O	-0.50916

Natural Atomic Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994638	-10.385256502 Hartree
2	C1 Val(2s)	0.682940175	-0.107620469 Hartree
3	C1 Ryd(3s)	0.001036401	2.773732728 Hartree
4	C1 Ryd(4s)	0.000001696	1.451482439 Hartree
5	C1 Val(2p)	0.764875295	-0.153429170 Hartree
6	C1 Ryd(3p)	0.000655533	0.472982457 Hartree
7	C1 Val(2p)	0.764875295	-0.153429170 Hartree
8	C1 Ryd(3p)	0.000655533	0.472982457 Hartree
9	C1 Val(2p)	0.730141547	0.212250682 Hartree
10	C1 Ryd(3p)	0.025028355	0.518674562 Hartree
11	C1 Ryd(3d)	0.000000000	1.661342792 Hartree
12	C1 Ryd(3d)	0.005213012	2.459105247 Hartree
13	C1 Ryd(3d)	0.005213012	2.459105247 Hartree
14	C1 Ryd(3d)	0.000000000	1.661332879 Hartree
15	C1 Ryd(3d)	0.001050246	3.447631318 Hartree
16	O2 Cor(1s)	1.999996391	-19.236426597 Hartree
17	O2 Val(2s)	1.732213836	-0.743537285 Hartree
18	O2 Ryd(3s)	0.001366809	1.895448298 Hartree
19	O2 Ryd(4s)	0.000027909	3.675554978 Hartree
20	O2 Val(2p)	1.608333153	-0.327395969 Hartree
21	O2 Ryd(3p)	0.001034797	0.969098351 Hartree
22	O2 Val(2p)	1.608333153	-0.327395969 Hartree
23	O2 Ryd(3p)	0.001034797	0.969098351 Hartree
24	O2 Val(2p)	1.538788896	-0.340249970 Hartree
25	O2 Ryd(3p)	0.001179787	1.116527187 Hartree
26	O2 Ryd(3d)	0.000000000	1.743212533 Hartree
27	O2 Ryd(3d)	0.005260130	1.977495777 Hartree
28	O2 Ryd(3d)	0.005260130	1.977495777 Hartree
29	O2 Ryd(3d)	0.000000000	1.743212276 Hartree
30	O2 Ryd(3d)	0.006329842	2.601133827 Hartree
31	O3 Cor(1s)	1.999996391	-19.236426597 Hartree
32	O3 Val(2s)	1.732213836	-0.743537285 Hartree
33	O3 Ryd(3s)	0.001366809	1.895448298 Hartree
34	O3 Ryd(4s)	0.000027909	3.675554978 Hartree
35	O3 Val(2p)	1.608333153	-0.327395969 Hartree
36	O3 Ryd(3p)	0.001034797	0.969098351 Hartree
37	O3 Val(2p)	1.608333153	-0.327395969 Hartree
38	O3 Ryd(3p)	0.001034797	0.969098351 Hartree
39	O3 Val(2p)	1.538788896	-0.340249970 Hartree
40	O3 Ryd(3p)	0.001179787	1.116527187 Hartree
41	O3 Ryd(3d)	0.000000000	1.743212533 Hartree
42	O3 Ryd(3d)	0.005260130	1.977495777 Hartree
43	O3 Ryd(3d)	0.005260130	1.977495777 Hartree
44	O3 Ryd(3d)	0.000000000	1.743212276 Hartree
45	O3 Ryd(3d)	0.006329842	2.601133827 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994638	-10.385256502 Hartree
2	CR(1)O2 s(100.00%)	1.999996391	-19.236426597 Hartree
3	CR(1)O3 s(100.00%)	1.999996391	-19.236426597 Hartree
4	LP(1)O2 s(64.11%)p0.56(35.85%)d0.00(0.04%)	1.972400939	-0.644898786 Hartree
5	LP(1)O3 s(64.11%)p0.56(35.85%)d0.00(0.04%)	1.972400939	-0.644898786 Hartree
6	LP(2)O3 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.613608743	-0.328717867 Hartree
7	LP(3)O3 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.613608743	-0.328717867 Hartree
8	BD(1)C1(O2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.762342184	-0.146944881 Hartree
9	BD(1)O2(C1) 2s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.613548800	-0.328360450 Hartree
10	BD(2)C1(O2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.762342184	-0.146944881 Hartree
11	BD(2)O2(C1) 2s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.613548800	-0.328360450 Hartree
12	BD(3)C1(O2) 1s(49.93%)p1.00(50.00%)d0.00(0.07%)	0.708210044	0.069784303 Hartree
13	BD(3)O2(C1) 2s(35.88%)p1.78(63.71%)d0.01(0.42%)	1.306382626	-0.433587143 Hartree
14	BD(1)C1(O3) 1s(49.93%)p1.00(50.00%)d0.00(0.07%)	0.708210044	0.069784303 Hartree
15	BD(1)O3(C1) 3s(35.88%)p1.78(63.71%)d0.01(0.42%)	1.306382626	-0.433587143 Hartree
16	RY(1)C1 s(0.00%)p1.00(100.00%)	0.022500037	0.505809377 Hartree
17	RY(2)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.008401656	2.448129887 Hartree
18	RY(3)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.008401656	2.448129887 Hartree
19	RY(4)C1 s(82.73%)p0.00(0.00%)d0.21(17.27%)	0.001271755	3.176207930 Hartree
20	RY(5)C1 s(35.48%)p0.00(0.00%)d1.82(64.52%)	0.000006070	2.764456016 Hartree
21	RY(6)C1 s(81.92%)p0.00(0.00%)d0.22(18.08%)	0.000000471	1.710109331 Hartree
22	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.661342792 Hartree
23	RY(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.477473529 Hartree
24	RY(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.477473529 Hartree
25	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.661332879 Hartree
26	RY(1)O2 s(42.29%)p1.31(55.54%)d0.05(2.17%)	0.001106706	2.116861756 Hartree
27	RY(2)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001079280	0.972291998 Hartree
28	RY(3)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001079280	0.972291998 Hartree
29	RY(4)O2 s(74.27%)p0.01(0.81%)d0.34(24.92%)	0.000015072	3.183294316 Hartree
30	RY(5)O2 s(43.49%)p0.97(42.21%)d0.33(14.30%)	0.000001668	1.408283839 Hartree
31	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212533 Hartree
32	RY(7)O2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975266611 Hartree
33	RY(8)O2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975266611 Hartree
34	RY(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212276 Hartree
35	RY(10)O2 s(39.96%)p0.05(1.89%)d1.46(58.15%)	0.000000070	2.574923053 Hartree
36	RY(1)O3 s(42.29%)p1.31(55.54%)d0.05(2.17%)	0.001106706	2.116861756 Hartree
37	RY(2)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001019336	0.972649416 Hartree
38	RY(3)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001019336	0.972649416 Hartree
39	RY(4)O3 s(74.27%)p0.01(0.81%)d0.34(24.92%)	0.000015072	3.183294316 Hartree
40	RY(5)O3 s(43.49%)p0.97(42.21%)d0.33(14.30%)	0.000001668	1.408283839 Hartree
41	RY(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212533 Hartree
42	RY(7)O3 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975266611 Hartree
43	RY(8)O3 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975266611 Hartree
44	RY(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212276 Hartree
45	RY(10)O3 s(39.96%)p0.05(1.89%)d1.46(58.15%)	0.000000070	2.574923053 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994638	-10.385256502 Hartree
2	CR(1)O2	2	1.999996391	-19.236426597 Hartree
3	CR(1)O3	3	1.999996391	-19.236426597 Hartree
4	LP(1)O2	4	1.972400939	-0.644898786 Hartree
5	LP(1)O3	5	1.972400939	-0.644898786 Hartree
6	LP(2)O3	6	1.613608743	-0.328717867 Hartree
7	LP(3)O3	7	1.613608743	-0.328717867 Hartree
8	BD(1)C1-O2	8, 9	1.998980664	-0.457468815 Hartree
9	BD(2)C1-O2	10, 11	1.998980664	-0.457468815 Hartree
10	BD(3)C1-O2	12, 13	1.998827623	-1.015748827 Hartree
11	BD(1)C1-O3	14, 15	1.998827623	-1.015748827 Hartree
12	BD*(1)C1-O2		0.376910321	-0.017836516 Hartree
13	BD*(2)C1-O2		0.376910321	-0.017836516 Hartree
14	BD*(3)C1-O2		0.015765046	0.651945986 Hartree
15	BD*(1)C1-O3		0.015765046	0.651945986 Hartree
16	RY(1)C1	16	0.022500037	0.505809377 Hartree
17	RY(2)C1	17	0.008401656	2.448129887 Hartree
18	RY(3)C1	18	0.008401656	2.448129887 Hartree
19	RY(4)C1	19	0.001271755	3.176207930 Hartree
20	RY(5)C1	20	0.000006070	2.764456016 Hartree
21	RY(6)C1	21	0.000000471	1.710109331 Hartree
22	RY(7)C1	22	0.000000000	1.661342792 Hartree
23	RY(8)C1	23	0.000000000	0.477473529 Hartree
24	RY(9)C1	24	0.000000000	0.477473529 Hartree
25	RY(10)C1	25	0.000000000	1.661332879 Hartree
26	RY(1)O2	26	0.001106706	2.116861756 Hartree
27	RY(2)O2	27	0.001079280	0.972291998 Hartree
28	RY(3)O2	28	0.001079280	0.972291998 Hartree
29	RY(4)O2	29	0.000015072	3.183294316 Hartree
30	RY(5)O2	30	0.000001668	1.408283839 Hartree
31	RY(6)O2	31	0.000000000	1.743212533 Hartree
32	RY(7)O2	32	0.000000000	1.975266611 Hartree
33	RY(8)O2	33	0.000000000	1.975266611 Hartree
34	RY(9)O2	34	0.000000000	1.743212276 Hartree
35	RY(10)O2	35	0.000000070	2.574923053 Hartree
36	RY(1)O3	36	0.001106706	2.116861756 Hartree
37	RY(2)O3	37	0.001019336	0.972649416 Hartree
38	RY(3)O3	38	0.001019336	0.972649416 Hartree
39	RY(4)O3	39	0.000015072	3.183294316 Hartree
40	RY(5)O3	40	0.000001668	1.408283839 Hartree
41	RY(6)O3	41	0.000000000	1.743212533 Hartree
42	RY(7)O3	42	0.000000000	1.975266611 Hartree
43	RY(8)O3	43	0.000000000	1.975266611 Hartree
44	RY(9)O3	44	0.000000000	1.743212276 Hartree
45	RY(10)O3	45	0.000000070	2.574923053 Hartree

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