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	-263.586876452 Hartree
Dipole Moment	0.0000 Debye
Server	batch (272912)
CPU time	1.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.468412
2	O	-0.822804
3	O	-0.822804
4	O	-0.822804

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.56621 Hartree
2	E'	2	-18.56621 Hartree
3	A1'	2	-18.56620 Hartree
4	A1'	2	-9.78699 Hartree
5	A1'	2	-0.50833 Hartree
6	E'	2	-0.39141 Hartree
7	E'	2	-0.39141 Hartree
8	A1'	2	0.02570 Hartree
9	E'	2	0.09950 Hartree
10	E'	2	0.09950 Hartree
11	A2"	2	0.10654 Hartree
12	E'	2	0.24880 Hartree
13	E'	2	0.24880 Hartree
14	E"	2	0.26199 Hartree
15	E"	2	0.26199 Hartree
16	A2'	2	0.31066 Hartree
17	A2"	0	0.59946 Hartree
18	A1'	0	0.73093 Hartree
19	E'	0	0.90519 Hartree
20	E'	0	0.90519 Hartree
21	A2"	0	1.04396 Hartree
22	E'	0	1.09670 Hartree
23	E'	0	1.09670 Hartree
24	A1'	0	1.10457 Hartree
25	A1'	0	1.36135 Hartree
26	E'	0	1.36524 Hartree
27	E'	0	1.36524 Hartree
28	E"	0	1.45910 Hartree
29	E"	0	1.45910 Hartree
30	E'	0	1.53754 Hartree
31	E'	0	1.53754 Hartree
32	A2"	0	1.57762 Hartree
33	A2'	0	1.58386 Hartree
34	A1'	0	1.69641 Hartree
35	E"	0	1.94236 Hartree
36	E"	0	1.94236 Hartree
37	E'	0	2.13332 Hartree
38	E'	0	2.13332 Hartree
39	E'	0	2.26854 Hartree
40	E'	0	2.26854 Hartree
41	A1'	0	2.33761 Hartree
42	E"	0	2.35590 Hartree
43	E"	0	2.35590 Hartree
44	A1"	0	2.37163 Hartree
45	E'	0	2.47120 Hartree
46	E'	0	2.47120 Hartree
47	A2'	0	2.52491 Hartree
48	A2"	0	2.67150 Hartree
49	A1'	0	2.72746 Hartree
50	E"	0	3.13933 Hartree
51	E"	0	3.13933 Hartree
52	E'	0	3.25770 Hartree
53	E'	0	3.25770 Hartree
54	A1'	0	3.38867 Hartree
55	E'	0	3.57353 Hartree
56	E'	0	3.57353 Hartree
57	A1'	0	4.15157 Hartree
58	E'	0	4.49615 Hartree
59	E'	0	4.49615 Hartree
60	A1'	0	4.77385 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.94688
2	O	-0.98229
3	O	-0.98229
4	O	-0.98229

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999998385	-9.786970715 Hartree
2	C1 Val(2s)	0.724581226	0.452023123 Hartree
3	C1 Ryd(3s)	0.002364862	2.940668076 Hartree
4	C1 Ryd(4s)	0.000000722	2.297218225 Hartree
5	C1 Val(2p)	0.714562321	0.594355647 Hartree
6	C1 Ryd(3p)	0.030325426	1.154742997 Hartree
7	C1 Val(2p)	0.714562321	0.594355647 Hartree
8	C1 Ryd(3p)	0.030325426	1.154742997 Hartree
9	C1 Val(2p)	0.818140296	0.413719354 Hartree
10	C1 Ryd(3p)	0.004658465	1.045274587 Hartree
11	C1 Ryd(3d)	0.004173001	3.078024705 Hartree
12	C1 Ryd(3d)	0.002492406	2.614865403 Hartree
13	C1 Ryd(3d)	0.002492406	2.614865403 Hartree
14	C1 Ryd(3d)	0.004173001	3.078024705 Hartree
15	C1 Ryd(3d)	0.000273561	2.892492696 Hartree
16	O2 Cor(1s)	1.999998722	-18.566186483 Hartree
17	O2 Val(2s)	1.756388962	-0.163297409 Hartree
18	O2 Ryd(3s)	0.000681413	2.477674206 Hartree
19	O2 Ryd(4s)	0.000180416	3.560388828 Hartree
20	O2 Val(2p)	1.916542610	0.283902191 Hartree
21	O2 Ryd(3p)	0.000096475	1.656675819 Hartree
22	O2 Val(2p)	1.578625780	0.266226855 Hartree
23	O2 Ryd(3p)	0.000500002	1.890392846 Hartree
24	O2 Val(2p)	1.721314845	0.281421038 Hartree
25	O2 Ryd(3p)	0.000766723	1.510378016 Hartree
26	O2 Ryd(3d)	0.001682472	2.629217591 Hartree
27	O2 Ryd(3d)	0.000051290	2.358030248 Hartree
28	O2 Ryd(3d)	0.001939285	2.516610529 Hartree
29	O2 Ryd(3d)	0.002833577	2.893365673 Hartree
30	O2 Ryd(3d)	0.000689486	2.537631075 Hartree
31	O3 Cor(1s)	1.999998722	-18.566186483 Hartree
32	O3 Val(2s)	1.756388962	-0.163297409 Hartree
33	O3 Ryd(3s)	0.000681413	2.477674206 Hartree
34	O3 Ryd(4s)	0.000180416	3.560388828 Hartree
35	O3 Val(2p)	1.663104987	0.270645689 Hartree
36	O3 Ryd(3p)	0.000399120	1.831963589 Hartree
37	O3 Val(2p)	1.832063403	0.279483357 Hartree
38	O3 Ryd(3p)	0.000197357	1.715105075 Hartree
39	O3 Val(2p)	1.721314845	0.281421038 Hartree
40	O3 Ryd(3p)	0.000766723	1.510378016 Hartree
41	O3 Ryd(3d)	0.002545801	2.827328653 Hartree
42	O3 Ryd(3d)	0.001467286	2.476965459 Hartree
43	O3 Ryd(3d)	0.000523288	2.397675318 Hartree
44	O3 Ryd(3d)	0.001970249	2.695254612 Hartree
45	O3 Ryd(3d)	0.000689486	2.537631075 Hartree
46	O4 Cor(1s)	1.999998722	-18.566186483 Hartree
47	O4 Val(2s)	1.756388962	-0.163297409 Hartree
48	O4 Ryd(3s)	0.000681413	2.477674206 Hartree
49	O4 Ryd(4s)	0.000180416	3.560388828 Hartree
50	O4 Val(2p)	1.663104987	0.270645689 Hartree
51	O4 Ryd(3p)	0.000399120	1.831963589 Hartree
52	O4 Val(2p)	1.832063403	0.279483357 Hartree
53	O4 Ryd(3p)	0.000197357	1.715105075 Hartree
54	O4 Val(2p)	1.721314845	0.281421038 Hartree
55	O4 Ryd(3p)	0.000766723	1.510378016 Hartree
56	O4 Ryd(3d)	0.002545801	2.827328653 Hartree
57	O4 Ryd(3d)	0.001467286	2.476965459 Hartree
58	O4 Ryd(3d)	0.000523288	2.397675318 Hartree
59	O4 Ryd(3d)	0.001970249	2.695254612 Hartree
60	O4 Ryd(3d)	0.000689486	2.537631075 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999998385	-9.786970715 Hartree
2	CR(1)O2 s(100.00%)	1.999998722	-18.566186483 Hartree
3	CR(1)O3 s(100.00%)	1.999998722	-18.566186483 Hartree
4	CR(1)O4 s(100.00%)	1.999998722	-18.566186483 Hartree
5	LP(1)O2 s(64.12%)p0.56(35.87%)d0.00(0.01%)	1.979774069	-0.057241178 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918103587	0.283650506 Hartree
7	LP(1)O3 s(64.12%)p0.56(35.87%)d0.00(0.01%)	1.979774069	-0.057241178 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918103587	0.283650506 Hartree
9	LP(1)O4 s(64.12%)p0.56(35.87%)d0.00(0.01%)	1.979774069	-0.057241178 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.918103587	0.283650506 Hartree
11	BD(1)C1(O2) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717824060	0.565595192 Hartree
12	BD(1)O2(C1) 2s(35.86%)p1.78(63.91%)d0.01(0.23%)	1.359230494	0.164163782 Hartree
13	BD(2)C1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.819879952	0.414593884 Hartree
14	BD(2)O2(C1) 2s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.723210986	0.281185706 Hartree
15	BD(1)C1(O3) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717824060	0.565595192 Hartree
16	BD(1)O3(C1) 3s(35.86%)p1.78(63.91%)d0.01(0.23%)	1.359230494	0.164163782 Hartree
17	BD(1)C1(O4) 1s(33.33%)p2.00(66.49%)d0.01(0.18%)	0.717824060	0.565595192 Hartree
18	BD(1)O4(C1) 4s(35.86%)p1.78(63.91%)d0.01(0.23%)	1.359230494	0.164163782 Hartree
19	BD(1)O3(O4) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723013434	0.280717559 Hartree
20	BD(1)O4(O3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.723013434	0.280717559 Hartree
21	RY(1)C1 s(0.00%)p1.00(95.03%)d0.05(4.97%)	0.032064743	1.234600037 Hartree
22	RY(2)C1 s(0.00%)p1.00(95.03%)d0.05(4.97%)	0.032064743	1.234600037 Hartree
23	RY(3)C1 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.005411215	2.607008454 Hartree
24	RY(4)C1 s(0.00%)p1.00(5.23%)d18.10(94.77%)	0.002600540	2.972014090 Hartree
25	RY(5)C1 s(0.00%)p1.00(5.23%)d18.10(94.77%)	0.002600540	2.972014090 Hartree
26	RY(6)C1 s(94.02%)p0.00(0.00%)d0.06(5.98%)	0.002537875	3.129894688 Hartree
27	RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.002492406	2.614865403 Hartree
28	RY(8)C1 s(79.37%)p0.00(0.00%)d0.26(20.63%)	0.000000799	2.100724984 Hartree
29	RY(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	1.052257005 Hartree
30	RY(10)C1 s(26.63%)p0.00(0.00%)d2.76(73.37%)	0.000000451	2.896015314 Hartree
31	RY(1)O2 s(0.00%)p1.00(97.27%)d0.03(2.73%)	0.000809867	1.504264478 Hartree
32	RY(2)O2 s(63.64%)p0.50(32.11%)d0.07(4.25%)	0.000799167	2.566718699 Hartree
33	RY(3)O2 s(0.00%)p1.00(32.40%)d2.09(67.60%)	0.000144487	2.113587387 Hartree
34	RY(4)O2 s(72.54%)p0.17(12.21%)d0.21(15.25%)	0.000082239	1.894468925 Hartree
35	RY(5)O2 s(0.00%)p1.00(67.68%)d0.48(32.32%)	0.000073484	2.172557708 Hartree
36	RY(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000051290	2.358030248 Hartree
37	RY(7)O2 s(19.41%)p0.11(2.15%)d4.04(78.44%)	0.000013583	2.644034877 Hartree
38	RY(8)O2 s(0.00%)p1.00(2.85%)d34.14(97.15%)	0.000000000	2.522959399 Hartree
39	RY(9)O2 s(25.53%)p1.32(33.62%)d1.60(40.85%)	0.000000013	2.926220471 Hartree
40	RY(10)O2 s(18.91%)p1.06(20.12%)d3.22(60.97%)	0.000000071	3.324016499 Hartree
41	RY(1)O3 s(0.00%)p1.00(96.68%)d0.03(3.32%)	0.000990696	1.509753455 Hartree
42	RY(2)O3 s(63.64%)p0.50(32.11%)d0.07(4.25%)	0.000799167	2.566718699 Hartree
43	RY(3)O3 s(0.00%)p1.00(32.40%)d2.09(67.60%)	0.000144487	2.113587387 Hartree
44	RY(4)O3 s(72.54%)p0.17(12.21%)d0.21(15.25%)	0.000082239	1.894468925 Hartree
45	RY(5)O3 s(0.00%)p1.00(67.68%)d0.48(32.32%)	0.000073484	2.172557708 Hartree
46	RY(6)O3 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000068013	2.353009418 Hartree
47	RY(7)O3 s(19.41%)p0.11(2.15%)d4.04(78.44%)	0.000013583	2.644034877 Hartree
48	RY(8)O3 s(25.53%)p1.32(33.62%)d1.60(40.85%)	0.000000013	2.926220472 Hartree
49	RY(9)O3 s(0.00%)p1.00(2.85%)d34.14(97.15%)	0.000000000	2.522959399 Hartree
50	RY(10)O3 s(18.91%)p1.06(20.12%)d3.22(60.97%)	0.000000071	3.324016499 Hartree
51	RY(1)O4 s(0.00%)p1.00(96.68%)d0.03(3.32%)	0.000990696	1.509753455 Hartree
52	RY(2)O4 s(63.64%)p0.50(32.11%)d0.07(4.25%)	0.000799167	2.566718699 Hartree
53	RY(3)O4 s(0.00%)p1.00(32.40%)d2.09(67.60%)	0.000144487	2.113587387 Hartree
54	RY(4)O4 s(72.54%)p0.17(12.21%)d0.21(15.25%)	0.000082239	1.894468925 Hartree
55	RY(5)O4 s(0.00%)p1.00(67.68%)d0.48(32.32%)	0.000073484	2.172557708 Hartree
56	RY(6)O4 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000068013	2.353009418 Hartree
57	RY(7)O4 s(19.41%)p0.11(2.15%)d4.04(78.44%)	0.000013583	2.644034877 Hartree
58	RY(8)O4 s(25.53%)p1.32(33.62%)d1.60(40.85%)	0.000000013	2.926220486 Hartree
59	RY(9)O4 s(0.00%)p1.00(2.85%)d34.14(97.15%)	0.000000000	2.522959399 Hartree
60	RY(10)O4 s(18.91%)p1.06(20.12%)d3.22(60.97%)	0.000000071	3.324016485 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999998385	-9.786970715 Hartree
2	CR(1)O2	2	1.999998722	-18.566186483 Hartree
3	CR(1)O3	3	1.999998722	-18.566186483 Hartree
4	CR(1)O4	4	1.999998722	-18.566186483 Hartree
5	LP(1)O2	5	1.979774069	-0.057241178 Hartree
6	LP(2)O2	6	1.918103587	0.283650506 Hartree
7	LP(1)O3	7	1.979774069	-0.057241178 Hartree
8	LP(2)O3	8	1.918103587	0.283650506 Hartree
9	LP(1)O4	9	1.979774069	-0.057241178 Hartree
10	LP(2)O4	10	1.918103587	0.283650506 Hartree
11	BD(1)C1-O2	11, 12	1.999101873	-0.269195388 Hartree
12	BD(2)C1-O2	13, 14	1.999053334	0.191287607 Hartree
13	BD(1)C1-O3	15, 16	1.999101873	-0.269195388 Hartree
14	BD(1)C1-O4	17, 18	1.999101873	-0.269195388 Hartree
15	BD(1)O3-O4	19, 20	1.997456304	0.264917046 Hartree
16	BD*(1)O3-O4		1.448570564	0.296518072 Hartree
17	BD*(1)C1-O2		0.077952681	0.998954363 Hartree
18	BD*(2)C1-O2		0.544037604	0.504491983 Hartree
19	BD*(1)C1-O3		0.077952681	0.998954363 Hartree
20	BD*(1)C1-O4		0.077952681	0.998954363 Hartree
21	RY(1)C1	21	0.032064743	1.234600037 Hartree
22	RY(2)C1	22	0.032064743	1.234600037 Hartree
23	RY(3)C1	23	0.005411215	2.607008454 Hartree
24	RY(4)C1	24	0.002600540	2.972014090 Hartree
25	RY(5)C1	25	0.002600540	2.972014090 Hartree
26	RY(6)C1	26	0.002537875	3.129894688 Hartree
27	RY(7)C1	27	0.002492406	2.614865403 Hartree
28	RY(8)C1	28	0.000000799	2.100724984 Hartree
29	RY(9)C1	29	0.000000000	1.052257005 Hartree
30	RY(10)C1	30	0.000000451	2.896015314 Hartree
31	RY(1)O2	31	0.000809867	1.504264478 Hartree
32	RY(2)O2	32	0.000799167	2.566718699 Hartree
33	RY(3)O2	33	0.000144487	2.113587387 Hartree
34	RY(4)O2	34	0.000082239	1.894468925 Hartree
35	RY(5)O2	35	0.000073484	2.172557708 Hartree
36	RY(6)O2	36	0.000051290	2.358030248 Hartree
37	RY(7)O2	37	0.000013583	2.644034877 Hartree
38	RY(8)O2	38	0.000000000	2.522959399 Hartree
39	RY(9)O2	39	0.000000013	2.926220471 Hartree
40	RY(10)O2	40	0.000000071	3.324016499 Hartree
41	RY(1)O3	41	0.000990696	1.509753455 Hartree
42	RY(2)O3	42	0.000799167	2.566718699 Hartree
43	RY(3)O3	43	0.000144487	2.113587387 Hartree
44	RY(4)O3	44	0.000082239	1.894468925 Hartree
45	RY(5)O3	45	0.000073484	2.172557708 Hartree
46	RY(6)O3	46	0.000068013	2.353009418 Hartree
47	RY(7)O3	47	0.000013583	2.644034877 Hartree
48	RY(8)O3	48	0.000000013	2.926220472 Hartree
49	RY(9)O3	49	0.000000000	2.522959399 Hartree
50	RY(10)O3	50	0.000000071	3.324016499 Hartree
51	RY(1)O4	51	0.000990696	1.509753455 Hartree
52	RY(2)O4	52	0.000799167	2.566718699 Hartree
53	RY(3)O4	53	0.000144487	2.113587387 Hartree
54	RY(4)O4	54	0.000082239	1.894468925 Hartree
55	RY(5)O4	55	0.000073484	2.172557708 Hartree
56	RY(6)O4	56	0.000068013	2.353009418 Hartree
57	RY(7)O4	57	0.000013583	2.644034877 Hartree
58	RY(8)O4	58	0.000000013	2.926220486 Hartree
59	RY(9)O4	59	0.000000000	2.522959399 Hartree
60	RY(10)O4	60	0.000000071	3.324016485 Hartree

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