WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CO3(2-)
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-263.586876712 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294293)
CPU time	1.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.468166
2	O	-0.822722
3	O	-0.822722
4	O	-0.822722

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.56614 Hartree
2	E'	2	-18.56614 Hartree
3	A1'	2	-18.56612 Hartree
4	A1'	2	-9.78688 Hartree
5	A1'	2	-0.50842 Hartree
6	E'	2	-0.39143 Hartree
7	E'	2	-0.39143 Hartree
8	A1'	2	0.02576 Hartree
9	E'	2	0.09951 Hartree
10	E'	2	0.09951 Hartree
11	A2"	2	0.10649 Hartree
12	E'	2	0.24883 Hartree
13	E'	2	0.24883 Hartree
14	E"	2	0.26202 Hartree
15	E"	2	0.26202 Hartree
16	A2'	2	0.31073 Hartree
17	A2"	0	0.59963 Hartree
18	A1'	0	0.73107 Hartree
19	E'	0	0.90534 Hartree
20	E'	0	0.90534 Hartree
21	A2"	0	1.04395 Hartree
22	E'	0	1.09686 Hartree
23	E'	0	1.09686 Hartree
24	A1'	0	1.10476 Hartree
25	A1'	0	1.36133 Hartree
26	E'	0	1.36529 Hartree
27	E'	0	1.36529 Hartree
28	E"	0	1.45915 Hartree
29	E"	0	1.45915 Hartree
30	E'	0	1.53756 Hartree
31	E'	0	1.53756 Hartree
32	A2"	0	1.57770 Hartree
33	A2'	0	1.58392 Hartree
34	A1'	0	1.69642 Hartree
35	E"	0	1.94242 Hartree
36	E"	0	1.94242 Hartree
37	E'	0	2.13360 Hartree
38	E'	0	2.13360 Hartree
39	E'	0	2.26856 Hartree
40	E'	0	2.26856 Hartree
41	A1'	0	2.33765 Hartree
42	E"	0	2.35595 Hartree
43	E"	0	2.35595 Hartree
44	A1"	0	2.37170 Hartree
45	E'	0	2.47144 Hartree
46	E'	0	2.47144 Hartree
47	A2'	0	2.52525 Hartree
48	A2"	0	2.67174 Hartree
49	A1'	0	2.72783 Hartree
50	E"	0	3.13971 Hartree
51	E"	0	3.13971 Hartree
52	E'	0	3.25813 Hartree
53	E'	0	3.25813 Hartree
54	A1'	0	3.38887 Hartree
55	E'	0	3.57402 Hartree
56	E'	0	3.57402 Hartree
57	A1'	0	4.15188 Hartree
58	E'	0	4.49652 Hartree
59	E'	0	4.49652 Hartree
60	A1'	0	4.77387 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.94693
2	O	-0.98231
3	O	-0.98231
4	O	-0.98231

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999998383	-9.786860773 Hartree
2	C1 Val(2s)	0.724348725	0.452421798 Hartree
3	C1 Ryd(3s)	0.002367816	2.939928337 Hartree
4	C1 Ryd(4s)	0.000000722	2.297133381 Hartree
5	C1 Val(2p)	0.714626170	0.594542220 Hartree
6	C1 Ryd(3p)	0.030339948	1.154742779 Hartree
7	C1 Val(2p)	0.714626170	0.594542220 Hartree
8	C1 Ryd(3p)	0.030339948	1.154742779 Hartree
9	C1 Val(2p)	0.818156500	0.413820037 Hartree
10	C1 Ryd(3p)	0.004658187	1.045265452 Hartree
11	C1 Ryd(3d)	0.004174600	3.078579539 Hartree
12	C1 Ryd(3d)	0.002494014	2.615172831 Hartree
13	C1 Ryd(3d)	0.002494014	2.615172831 Hartree
14	C1 Ryd(3d)	0.004174600	3.078579539 Hartree
15	C1 Ryd(3d)	0.000273577	2.892694605 Hartree
16	O2 Cor(1s)	1.999998722	-18.566108930 Hartree
17	O2 Val(2s)	1.756275941	-0.163156514 Hartree
18	O2 Ryd(3s)	0.000681219	2.478416043 Hartree
19	O2 Ryd(4s)	0.000180763	3.559927953 Hartree
20	O2 Val(2p)	1.916532641	0.283950747 Hartree
21	O2 Ryd(3p)	0.000096667	1.656841985 Hartree
22	O2 Val(2p)	1.578766884	0.266256671 Hartree
23	O2 Ryd(3p)	0.000500805	1.890838998 Hartree
24	O2 Val(2p)	1.721305925	0.281464096 Hartree
25	O2 Ryd(3p)	0.000767534	1.510447614 Hartree
26	O2 Ryd(3d)	0.001683828	2.629348304 Hartree
27	O2 Ryd(3d)	0.000051366	2.358065501 Hartree
28	O2 Ryd(3d)	0.001940937	2.516790106 Hartree
29	O2 Ryd(3d)	0.002835658	2.893602643 Hartree
30	O2 Ryd(3d)	0.000689988	2.537766101 Hartree
31	O3 Cor(1s)	1.999998722	-18.566108930 Hartree
32	O3 Val(2s)	1.756275941	-0.163156514 Hartree
33	O3 Ryd(3s)	0.000681219	2.478416043 Hartree
34	O3 Ryd(4s)	0.000180763	3.559927953 Hartree
35	O3 Val(2p)	1.663208323	0.270680190 Hartree
36	O3 Ryd(3p)	0.000399770	1.832339745 Hartree
37	O3 Val(2p)	1.832091202	0.279527228 Hartree
38	O3 Ryd(3p)	0.000197701	1.715341239 Hartree
39	O3 Val(2p)	1.721305925	0.281464096 Hartree
40	O3 Ryd(3p)	0.000767534	1.510447614 Hartree
41	O3 Ryd(3d)	0.002547701	2.827539059 Hartree
42	O3 Ryd(3d)	0.001468544	2.477108955 Hartree
43	O3 Ryd(3d)	0.000523759	2.397746652 Hartree
44	O3 Ryd(3d)	0.001971786	2.695411889 Hartree
45	O3 Ryd(3d)	0.000689988	2.537766101 Hartree
46	O4 Cor(1s)	1.999998722	-18.566108930 Hartree
47	O4 Val(2s)	1.756275941	-0.163156514 Hartree
48	O4 Ryd(3s)	0.000681219	2.478416043 Hartree
49	O4 Ryd(4s)	0.000180763	3.559927953 Hartree
50	O4 Val(2p)	1.663208323	0.270680190 Hartree
51	O4 Ryd(3p)	0.000399770	1.832339745 Hartree
52	O4 Val(2p)	1.832091202	0.279527228 Hartree
53	O4 Ryd(3p)	0.000197701	1.715341239 Hartree
54	O4 Val(2p)	1.721305925	0.281464096 Hartree
55	O4 Ryd(3p)	0.000767534	1.510447614 Hartree
56	O4 Ryd(3d)	0.002547701	2.827539059 Hartree
57	O4 Ryd(3d)	0.001468544	2.477108955 Hartree
58	O4 Ryd(3d)	0.000523759	2.397746652 Hartree
59	O4 Ryd(3d)	0.001971786	2.695411889 Hartree
60	O4 Ryd(3d)	0.000689988	2.537766101 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999998383	-9.786860773 Hartree
2	CR(1)O2 s(100.00%)	1.999998722	-18.566108930 Hartree
3	CR(1)O3 s(100.00%)	1.999998722	-18.566108930 Hartree
4	CR(1)O4 s(100.00%)	1.999998722	-18.566108930 Hartree
5	LP(1)O2 s(64.10%)p0.56(35.89%)d0.00(0.01%)	1.979769701	-0.057091114 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918094977	0.283699227 Hartree
7	LP(1)O3 s(64.10%)p0.56(35.89%)d0.00(0.01%)	1.979769701	-0.057091114 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918094977	0.283699227 Hartree
9	LP(1)O4 s(64.10%)p0.56(35.89%)d0.00(0.01%)	1.979769701	-0.057091114 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918094977	0.283699227 Hartree
11	BD(1)C1(O2) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717788846	0.565866507 Hartree
12	BD(1)O2(C1) 2s(35.88%)p1.78(63.89%)d0.01(0.23%)	1.359266206	0.164188747 Hartree
13	BD(2)C1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.819894044	0.414695792 Hartree
14	BD(2)O2(C1) 2s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.723203707	0.281228725 Hartree
15	BD(1)C1(O3) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717788846	0.565866507 Hartree
16	BD(1)O3(C1) 3s(35.88%)p1.78(63.89%)d0.01(0.23%)	1.359266206	0.164188747 Hartree
17	BD(1)C1(O4) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717788846	0.565866507 Hartree
18	BD(1)O4(C1) 4s(35.88%)p1.78(63.89%)d0.01(0.23%)	1.359266206	0.164188747 Hartree
19	BD(1)O3(O4) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723005951	0.280760014 Hartree
20	BD(1)O4(O3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723005951	0.280760014 Hartree
21	RY(1)C1 s(0.00%)p1.00(95.03%)d0.05(4.97%)	0.032080276	1.234626180 Hartree
22	RY(2)C1 s(0.00%)p1.00(95.03%)d0.05(4.97%)	0.032080276	1.234626180 Hartree
23	RY(3)C1 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.005414657	2.607310331 Hartree
24	RY(4)C1 s(0.00%)p1.00(5.23%)d18.10(94.77%)	0.002601572	2.972525009 Hartree
25	RY(5)C1 s(0.00%)p1.00(5.23%)d18.10(94.77%)	0.002601572	2.972525009 Hartree
26	RY(6)C1 s(94.03%)p0.00(0.00%)d0.06(5.97%)	0.002540791	3.129161620 Hartree
27	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002494014	2.615172831 Hartree
28	RY(8)C1 s(79.42%)p0.00(0.00%)d0.26(20.58%)	0.000000798	2.100922354 Hartree
29	RY(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	1.052252198 Hartree
30	RY(10)C1 s(26.57%)p0.00(0.00%)d2.76(73.43%)	0.000000452	2.895921325 Hartree
31	RY(1)O2 s(0.00%)p1.00(97.27%)d0.03(2.73%)	0.000810688	1.504309498 Hartree
32	RY(2)O2 s(63.63%)p0.50(32.12%)d0.07(4.25%)	0.000799417	2.566920428 Hartree
33	RY(3)O2 s(0.00%)p1.00(32.56%)d2.07(67.44%)	0.000144617	2.111888045 Hartree
34	RY(4)O2 s(72.52%)p0.17(12.21%)d0.21(15.26%)	0.000082257	1.894125442 Hartree
35	RY(5)O2 s(0.00%)p1.00(67.52%)d0.48(32.48%)	0.000073541	2.174553765 Hartree
36	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000051366	2.358065501 Hartree
37	RY(7)O2 s(19.41%)p0.11(2.16%)d4.04(78.43%)	0.000013592	2.644031098 Hartree
38	RY(8)O2 s(0.00%)p1.00(2.84%)d34.17(97.16%)	0.000000000	2.523163593 Hartree
39	RY(9)O2 s(25.52%)p1.31(33.55%)d1.60(40.93%)	0.000000013	2.926682059 Hartree
40	RY(10)O2 s(18.94%)p1.07(20.18%)d3.21(60.88%)	0.000000071	3.324795235 Hartree
41	RY(1)O3 s(0.00%)p1.00(96.69%)d0.03(3.31%)	0.000991697	1.509801649 Hartree
42	RY(2)O3 s(63.63%)p0.50(32.12%)d0.07(4.25%)	0.000799417	2.566920428 Hartree
43	RY(3)O3 s(0.00%)p1.00(32.56%)d2.07(67.44%)	0.000144617	2.111888045 Hartree
44	RY(4)O3 s(72.52%)p0.17(12.21%)d0.21(15.26%)	0.000082257	1.894125442 Hartree
45	RY(5)O3 s(0.00%)p1.00(67.52%)d0.48(32.48%)	0.000073541	2.174553765 Hartree
46	RY(6)O3 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000068113	2.353042061 Hartree
47	RY(7)O3 s(19.41%)p0.11(2.16%)d4.04(78.43%)	0.000013592	2.644031098 Hartree
48	RY(8)O3 s(25.52%)p1.31(33.55%)d1.60(40.93%)	0.000000013	2.926682070 Hartree
49	RY(9)O3 s(0.00%)p1.00(2.84%)d34.17(97.16%)	0.000000000	2.523163593 Hartree
50	RY(10)O3 s(18.94%)p1.07(20.18%)d3.21(60.88%)	0.000000071	3.324795225 Hartree
51	RY(1)O4 s(0.00%)p1.00(96.69%)d0.03(3.31%)	0.000991697	1.509801649 Hartree
52	RY(2)O4 s(63.63%)p0.50(32.12%)d0.07(4.25%)	0.000799417	2.566920428 Hartree
53	RY(3)O4 s(0.00%)p1.00(32.56%)d2.07(67.44%)	0.000144617	2.111888045 Hartree
54	RY(4)O4 s(72.52%)p0.17(12.21%)d0.21(15.26%)	0.000082257	1.894125442 Hartree
55	RY(5)O4 s(0.00%)p1.00(67.52%)d0.48(32.48%)	0.000073541	2.174553765 Hartree
56	RY(6)O4 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000068113	2.353042061 Hartree
57	RY(7)O4 s(19.41%)p0.11(2.16%)d4.04(78.43%)	0.000013592	2.644031099 Hartree
58	RY(8)O4 s(25.52%)p1.31(33.55%)d1.60(40.93%)	0.000000013	2.926681965 Hartree
59	RY(9)O4 s(0.00%)p1.00(2.84%)d34.17(97.16%)	0.000000000	2.523163593 Hartree
60	RY(10)O4 s(18.94%)p1.07(20.18%)d3.21(60.88%)	0.000000071	3.324795329 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	131	1.999998383	-9.786860773 Hartree
2	CR(1)O2	132	1.999998722	-18.566108930 Hartree
3	CR(1)O3	133	1.999998722	-18.566108930 Hartree
4	CR(1)O4	134	1.999998722	-18.566108930 Hartree
5	LP(1)O2	135	1.979769701	-0.057091114 Hartree
6	LP(2)O2	136	1.918094977	0.283699227 Hartree
7	LP(1)O3	137	1.979769701	-0.057091114 Hartree
8	LP(2)O3	138	1.918094977	0.283699227 Hartree
9	LP(1)O4	139	1.979769701	-0.057091114 Hartree
10	LP(2)O4	140	1.918094977	0.283699227 Hartree
11	BD(1)C1-O2	141, 142	1.999107400	-0.269358551 Hartree
12	BD(2)C1-O2	143, 144	1.999052353	0.191286652 Hartree
13	BD(1)C1-O3	145, 146	1.999107400	-0.269358551 Hartree
14	BD(1)C1-O4	147, 148	1.999107400	-0.269358551 Hartree
15	BD(1)O3-O4	149, 150	1.997454620	0.264952243 Hartree
16	BD*(1)O3-O4		1.448557282	0.296567785 Hartree
17	BD*(1)C1-O2		0.077947652	0.999413804 Hartree
18	BD*(2)C1-O2		0.544045399	0.504637866 Hartree
19	BD*(1)C1-O3		0.077947652	0.999413804 Hartree
20	BD*(1)C1-O4		0.077947652	0.999413804 Hartree
21	RY(1)C1	151	0.032080276	1.234626180 Hartree
22	RY(2)C1	152	0.032080276	1.234626180 Hartree
23	RY(3)C1	153	0.005414657	2.607310331 Hartree
24	RY(4)C1	154	0.002601572	2.972525009 Hartree
25	RY(5)C1	155	0.002601572	2.972525009 Hartree
26	RY(6)C1	156	0.002540791	3.129161620 Hartree
27	RY(7)C1	157	0.002494014	2.615172831 Hartree
28	RY(8)C1	158	0.000000798	2.100922354 Hartree
29	RY(9)C1	159	0.000000000	1.052252198 Hartree
30	RY(10)C1	160	0.000000452	2.895921325 Hartree
31	RY(1)O2	161	0.000810688	1.504309498 Hartree
32	RY(2)O2	162	0.000799417	2.566920428 Hartree
33	RY(3)O2	163	0.000144617	2.111888045 Hartree
34	RY(4)O2	164	0.000082257	1.894125442 Hartree
35	RY(5)O2	165	0.000073541	2.174553765 Hartree
36	RY(6)O2	166	0.000051366	2.358065501 Hartree
37	RY(7)O2	167	0.000013592	2.644031098 Hartree
38	RY(8)O2	168	0.000000000	2.523163593 Hartree
39	RY(9)O2	169	0.000000013	2.926682059 Hartree
40	RY(10)O2	170	0.000000071	3.324795235 Hartree
41	RY(1)O3	171	0.000991697	1.509801649 Hartree
42	RY(2)O3	172	0.000799417	2.566920428 Hartree
43	RY(3)O3	173	0.000144617	2.111888045 Hartree
44	RY(4)O3	174	0.000082257	1.894125442 Hartree
45	RY(5)O3	175	0.000073541	2.174553765 Hartree
46	RY(6)O3	176	0.000068113	2.353042061 Hartree
47	RY(7)O3	177	0.000013592	2.644031098 Hartree
48	RY(8)O3	178	0.000000013	2.926682070 Hartree
49	RY(9)O3	179	0.000000000	2.523163593 Hartree
50	RY(10)O3	180	0.000000071	3.324795225 Hartree
51	RY(1)O4	181	0.000991697	1.509801649 Hartree
52	RY(2)O4	182	0.000799417	2.566920428 Hartree
53	RY(3)O4	183	0.000144617	2.111888045 Hartree
54	RY(4)O4	184	0.000082257	1.894125442 Hartree
55	RY(5)O4	185	0.000073541	2.174553765 Hartree
56	RY(6)O4	186	0.000068113	2.353042061 Hartree
57	RY(7)O4	187	0.000013592	2.644031099 Hartree
58	RY(8)O4	188	0.000000013	2.926681965 Hartree
59	RY(9)O4	189	0.000000000	2.523163593 Hartree
60	RY(10)O4	190	0.000000071	3.324795329 Hartree

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