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	-188.580940221 Hartree
Dipole Moment	0.0000 Debye
Server	batch (259739)
CPU time	26.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.719485
2	O	-0.359743
3	O	-0.359743

Molecular Orbitals

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-19.23659 Hartree
2	SGU	2	-19.23658 Hartree
3	SGG	2	-10.38529 Hartree
4	SGG	2	-1.16099 Hartree
5	SGU	2	-1.11965 Hartree
6	SGG	2	-0.56233 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	0.02993 Hartree
13	PIU	0	0.02993 Hartree
14	SGG	0	0.08435 Hartree
15	SGU	0	0.36577 Hartree
16	PIU	0	0.47260 Hartree
17	PIU	0	0.47260 Hartree
18	SGG	0	0.58436 Hartree
19	SGU	0	0.73527 Hartree
20	SGG	0	0.78154 Hartree
21	PIG	0	0.87419 Hartree
22	PIG	0	0.87419 Hartree
23	SGU	0	1.03778 Hartree
24	PIU	0	1.04166 Hartree
25	PIU	0	1.04166 Hartree
26	SGG	0	1.37743 Hartree
27	DLTG	0	1.39387 Hartree
28	DLTG	0	1.39387 Hartree
29	PIG	0	1.40642 Hartree
30	PIG	0	1.40642 Hartree
31	DLTU	0	1.72628 Hartree
32	DLTU	0	1.72628 Hartree
33	SGU	0	1.83356 Hartree
34	DLTG	0	2.02762 Hartree
35	DLTG	0	2.02763 Hartree
36	PIU	0	2.12108 Hartree
37	PIU	0	2.12108 Hartree
38	SGG	0	2.72081 Hartree
39	SGU	0	2.91525 Hartree
40	PIG	0	2.95404 Hartree
41	PIG	0	2.95404 Hartree
42	SGG	0	3.04935 Hartree
43	SGG	0	3.74172 Hartree
44	SGG	0	4.38898 Hartree
45	SGU	0	4.45005 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	-10.385246301 Hartree
2	C1 Val(2s)	0.682916078	-0.107571262 Hartree
3	C1 Ryd(3s)	0.001036325	2.773943116 Hartree
4	C1 Ryd(4s)	0.000001696	1.451316318 Hartree
5	C1 Val(2p)	0.764881656	-0.153419345 Hartree
6	C1 Ryd(3p)	0.000655434	0.472977488 Hartree
7	C1 Val(2p)	0.764881656	-0.153419345 Hartree
8	C1 Ryd(3p)	0.000655434	0.472977488 Hartree
9	C1 Val(2p)	0.730154460	0.212286141 Hartree
10	C1 Ryd(3p)	0.025028262	0.518655895 Hartree
11	C1 Ryd(3d)	0.000000000	1.661353494 Hartree
12	C1 Ryd(3d)	0.005213279	2.459155494 Hartree
13	C1 Ryd(3d)	0.005213279	2.459155494 Hartree
14	C1 Ryd(3d)	0.000000000	1.661343584 Hartree
15	C1 Ryd(3d)	0.001050250	3.447766954 Hartree
16	O2 Cor(1s)	1.999996390	-19.236420491 Hartree
17	O2 Val(2s)	1.732198910	-0.743518647 Hartree
18	O2 Ryd(3s)	0.001367119	1.895406054 Hartree
19	O2 Ryd(4s)	0.000027906	3.675636927 Hartree
20	O2 Val(2p)	1.608329468	-0.327393579 Hartree
21	O2 Ryd(3p)	0.001034908	0.969104986 Hartree
22	O2 Val(2p)	1.608329468	-0.327393579 Hartree
23	O2 Ryd(3p)	0.001034908	0.969104986 Hartree
24	O2 Val(2p)	1.538808268	-0.340247034 Hartree
25	O2 Ryd(3p)	0.001180058	1.116528810 Hartree
26	O2 Ryd(3d)	0.000000000	1.743213160 Hartree
27	O2 Ryd(3d)	0.005260439	1.977523291 Hartree
28	O2 Ryd(3d)	0.005260439	1.977523291 Hartree
29	O2 Ryd(3d)	0.000000000	1.743212903 Hartree
30	O2 Ryd(3d)	0.006330495	2.601157079 Hartree
31	O3 Cor(1s)	1.999996390	-19.236420491 Hartree
32	O3 Val(2s)	1.732198910	-0.743518647 Hartree
33	O3 Ryd(3s)	0.001367119	1.895406055 Hartree
34	O3 Ryd(4s)	0.000027906	3.675636927 Hartree
35	O3 Val(2p)	1.608329468	-0.327393579 Hartree
36	O3 Ryd(3p)	0.001034908	0.969104986 Hartree
37	O3 Val(2p)	1.608329468	-0.327393579 Hartree
38	O3 Ryd(3p)	0.001034908	0.969104986 Hartree
39	O3 Val(2p)	1.538808268	-0.340247034 Hartree
40	O3 Ryd(3p)	0.001180058	1.116528810 Hartree
41	O3 Ryd(3d)	0.000000000	1.743213160 Hartree
42	O3 Ryd(3d)	0.005260439	1.977523291 Hartree
43	O3 Ryd(3d)	0.005260439	1.977523291 Hartree
44	O3 Ryd(3d)	0.000000000	1.743212903 Hartree
45	O3 Ryd(3d)	0.006330495	2.601157079 Hartree

Natural Hybrid Orbitals

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994638	-10.385246301 Hartree
2	CR(1)O2 s(100.00%)	1.999996390	-19.236420491 Hartree
3	CR(1)O3 s(100.00%)	1.999996390	-19.236420491 Hartree
4	LP(1)O2 s(64.10%)p0.56(35.85%)d0.00(0.04%)	1.972401965	-0.644883171 Hartree
5	LP(1)O3 s(64.10%)p0.56(35.85%)d0.00(0.04%)	1.972401965	-0.644883171 Hartree
6	LP(2)O3 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.613605375	-0.328715487 Hartree
7	LP(3)O3 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.613605375	-0.328715487 Hartree
8	BD(1)C1(O2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.762348300	-0.146934350 Hartree
9	BD(1)O2(C1) 2s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.613545424	-0.328358014 Hartree
10	BD(2)C1(O2) 1s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.762348300	-0.146934350 Hartree
11	BD(2)O2(C1) 2s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.613545424	-0.328358014 Hartree
12	BD(3)C1(O2) 1s(49.93%)p1.00(50.00%)d0.00(0.07%)	0.708204259	0.069828218 Hartree
13	BD(3)O2(C1) 2s(35.88%)p1.78(63.71%)d0.01(0.42%)	1.306387043	-0.433580021 Hartree
14	BD(1)C1(O3) 1s(49.93%)p1.00(50.00%)d0.00(0.07%)	0.708204259	0.069828218 Hartree
15	BD(1)O3(C1) 3s(35.88%)p1.78(63.71%)d0.01(0.42%)	1.306387043	-0.433580021 Hartree
16	RY(1)C1 s(0.00%)p1.00(100.00%)	0.022500366	0.505790072 Hartree
17	RY(2)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.008402069	2.448179548 Hartree
18	RY(3)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.008402069	2.448179548 Hartree
19	RY(4)C1 s(82.73%)p0.00(0.00%)d0.21(17.27%)	0.001271645	3.176440179 Hartree
20	RY(5)C1 s(35.48%)p0.00(0.00%)d1.82(64.52%)	0.000006071	2.764517769 Hartree
21	RY(6)C1 s(81.92%)p0.00(0.00%)d0.22(18.08%)	0.000000471	1.709992708 Hartree
22	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.661353494 Hartree
23	RY(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.477468438 Hartree
24	RY(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	0.477468438 Hartree
25	RY(10)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.661343584 Hartree
26	RY(1)O2 s(42.30%)p1.31(55.53%)d0.05(2.17%)	0.001106944	2.116814412 Hartree
27	RY(2)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001079392	0.972299221 Hartree
28	RY(3)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001079392	0.972299221 Hartree
29	RY(4)O2 s(74.29%)p0.01(0.80%)d0.34(24.90%)	0.000015066	3.183848002 Hartree
30	RY(5)O2 s(43.49%)p0.97(42.21%)d0.33(14.30%)	0.000001668	1.408149492 Hartree
31	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743213160 Hartree
32	RY(7)O2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975293491 Hartree
33	RY(8)O2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975293491 Hartree
34	RY(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212903 Hartree
35	RY(10)O2 s(39.94%)p0.05(1.89%)d1.46(58.17%)	0.000000070	2.574614476 Hartree
36	RY(1)O3 s(42.30%)p1.31(55.53%)d0.05(2.17%)	0.001106944	2.116814412 Hartree
37	RY(2)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001019441	0.972656694 Hartree
38	RY(3)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.001019441	0.972656694 Hartree
39	RY(4)O3 s(74.29%)p0.01(0.80%)d0.34(24.90%)	0.000015066	3.183848003 Hartree
40	RY(5)O3 s(43.49%)p0.97(42.21%)d0.33(14.30%)	0.000001668	1.408149492 Hartree
41	RY(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743213160 Hartree
42	RY(7)O3 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975293491 Hartree
43	RY(8)O3 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.975293491 Hartree
44	RY(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.743212903 Hartree
45	RY(10)O3 s(39.94%)p0.05(1.89%)d1.46(58.17%)	0.000000070	2.574614475 Hartree

Natural Bond Orbitals

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	434	1.999994638	-10.385246301 Hartree
2	CR(1)O2	435	1.999996390	-19.236420491 Hartree
3	CR(1)O3	436	1.999996390	-19.236420491 Hartree
4	LP(1)O2	437	1.972401965	-0.644883171 Hartree
5	LP(1)O3	438	1.972401965	-0.644883171 Hartree
6	LP(2)O3	439	1.613605375	-0.328715487 Hartree
7	LP(3)O3	440	1.613605375	-0.328715487 Hartree
8	BD(1)C1-O2	441, 442	1.998980559	-0.457475178 Hartree
9	BD(2)C1-O2	443, 444	1.998980559	-0.457475178 Hartree
10	BD(3)C1-O2	445, 446	1.998826902	-1.015774546 Hartree
11	BD(1)C1-O3	447, 448	1.998826902	-1.015774546 Hartree
12	BD*(1)C1-O2		0.376913165	-0.017817185 Hartree
13	BD*(2)C1-O2		0.376913165	-0.017817185 Hartree
14	BD*(3)C1-O2		0.015764400	0.652022743 Hartree
15	BD*(1)C1-O3		0.015764400	0.652022743 Hartree
16	RY(1)C1	449	0.022500366	0.505790072 Hartree
17	RY(2)C1	450	0.008402069	2.448179548 Hartree
18	RY(3)C1	451	0.008402069	2.448179548 Hartree
19	RY(4)C1	452	0.001271645	3.176440179 Hartree
20	RY(5)C1	453	0.000006071	2.764517769 Hartree
21	RY(6)C1	454	0.000000471	1.709992708 Hartree
22	RY(7)C1	455	0.000000000	1.661353494 Hartree
23	RY(8)C1	456	0.000000000	0.477468438 Hartree
24	RY(9)C1	457	0.000000000	0.477468438 Hartree
25	RY(10)C1	458	0.000000000	1.661343584 Hartree
26	RY(1)O2	459	0.001106944	2.116814412 Hartree
27	RY(2)O2	460	0.001079392	0.972299221 Hartree
28	RY(3)O2	461	0.001079392	0.972299221 Hartree
29	RY(4)O2	462	0.000015066	3.183848002 Hartree
30	RY(5)O2	463	0.000001668	1.408149492 Hartree
31	RY(6)O2	464	0.000000000	1.743213160 Hartree
32	RY(7)O2	465	0.000000000	1.975293491 Hartree
33	RY(8)O2	466	0.000000000	1.975293491 Hartree
34	RY(9)O2	467	0.000000000	1.743212903 Hartree
35	RY(10)O2	468	0.000000070	2.574614476 Hartree
36	RY(1)O3	469	0.001106944	2.116814412 Hartree
37	RY(2)O3	470	0.001019441	0.972656694 Hartree
38	RY(3)O3	471	0.001019441	0.972656694 Hartree
39	RY(4)O3	472	0.000015066	3.183848003 Hartree
40	RY(5)O3	473	0.000001668	1.408149492 Hartree
41	RY(6)O3	474	0.000000000	1.743213160 Hartree
42	RY(7)O3	475	0.000000000	1.975293491 Hartree
43	RY(8)O3	476	0.000000000	1.975293491 Hartree
44	RY(9)O3	477	0.000000000	1.743212903 Hartree
45	RY(10)O3	478	0.000000070	2.574614475 Hartree

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