WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C2H4O2
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-227.815377916 Hartree
MP2 Energy	-228.42540887308 Hartree
Dipole Moment	2.2861 Debye
Server	batch (360088)
CPU time	6.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.574128
2	C	0.765115
3	O	-0.621627
4	O	-0.711384
5	H	0.486440
6	H	0.221708
7	H	0.212142
8	H	0.221735

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.62071 Hartree
2	-	2	-20.56302 Hartree
3	-	2	-11.39977 Hartree
4	-	2	-11.24007 Hartree
5	-	2	-1.45984 Hartree
6	-	2	-1.35715 Hartree
7	-	2	-1.02316 Hartree
8	-	2	-0.81743 Hartree
9	-	2	-0.70588 Hartree
10	-	2	-0.67560 Hartree
11	-	2	-0.64491 Hartree
12	-	2	-0.58026 Hartree
13	-	2	-0.56650 Hartree
14	-	2	-0.55449 Hartree
15	-	2	-0.48232 Hartree
16	-	2	-0.45637 Hartree
17	-	0	0.17690 Hartree
18	-	0	0.23327 Hartree
19	-	0	0.26695 Hartree
20	-	0	0.31230 Hartree
21	-	0	0.33286 Hartree
22	-	0	0.39784 Hartree
23	-	0	0.47039 Hartree
24	-	0	0.50769 Hartree
25	-	0	0.73693 Hartree
26	-	0	0.76568 Hartree
27	-	0	0.80771 Hartree
28	-	0	0.82004 Hartree
29	-	0	0.83240 Hartree
30	-	0	0.91348 Hartree
31	-	0	0.99854 Hartree
32	-	0	1.05569 Hartree
33	-	0	1.09320 Hartree
34	-	0	1.12309 Hartree
35	-	0	1.15461 Hartree
36	-	0	1.20537 Hartree
37	-	0	1.21108 Hartree
38	-	0	1.23716 Hartree
39	-	0	1.31632 Hartree
40	-	0	1.32403 Hartree
41	-	0	1.34331 Hartree
42	-	0	1.59984 Hartree
43	-	0	1.63516 Hartree
44	-	0	1.65835 Hartree
45	-	0	1.75041 Hartree
46	-	0	1.83290 Hartree
47	-	0	2.00403 Hartree
48	-	0	2.02756 Hartree
49	-	0	2.08840 Hartree
50	-	0	2.09228 Hartree
51	-	0	2.12867 Hartree
52	-	0	2.19938 Hartree
53	-	0	2.28559 Hartree
54	-	0	2.35281 Hartree
55	-	0	2.51956 Hartree
56	-	0	2.54637 Hartree
57	-	0	2.64238 Hartree
58	-	0	2.76486 Hartree
59	-	0	2.78585 Hartree
60	-	0	2.96364 Hartree
61	-	0	3.03736 Hartree
62	-	0	3.16345 Hartree
63	-	0	3.30748 Hartree
64	-	0	3.41596 Hartree
65	-	0	4.20309 Hartree
66	-	0	4.42193 Hartree
67	-	0	4.56293 Hartree
68	-	0	4.84447 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.75675
2	C	1.01117
3	O	-0.74896
4	O	-0.80116
5	H	0.52965
6	H	0.25838
7	H	0.24927
8	H	0.25840

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999324632	-11.102089000 Hartree
2	C1 Val(2S)	1.135951950	-0.331027079 Hartree
3	C1 Ryd(3S)	0.000322171	1.480941624 Hartree
4	C1 Ryd(4S)	0.000009621	4.648188301 Hartree
5	C1 Val(2p)	1.089210394	-0.088339037 Hartree
6	C1 Ryd(3p)	0.001414850	0.755861790 Hartree
7	C1 Val(2p)	1.261497799	-0.101607054 Hartree
8	C1 Ryd(3p)	0.002140676	0.867265111 Hartree
9	C1 Val(2p)	1.260650620	-0.107640129 Hartree
10	C1 Ryd(3p)	0.000364821	0.819942385 Hartree
11	C1 Ryd(3d)	0.000825351	2.468791859 Hartree
12	C1 Ryd(3d)	0.000150938	2.135878621 Hartree
13	C1 Ryd(3d)	0.001736299	2.408541605 Hartree
14	C1 Ryd(3d)	0.001722548	2.483021008 Hartree
15	C1 Ryd(3d)	0.001423042	2.444434325 Hartree
16	C2 Cor(1S)	1.999483081	-11.277526947 Hartree
17	C2 Val(2S)	0.790475302	-0.141279744 Hartree
18	C2 Ryd(3S)	0.004973642	1.399137131 Hartree
19	C2 Ryd(4S)	0.000376055	3.741754651 Hartree
20	C2 Val(2p)	0.877765656	0.009676481 Hartree
21	C2 Ryd(3p)	0.007035692	0.914214302 Hartree
22	C2 Val(2p)	0.659140713	0.121158810 Hartree
23	C2 Ryd(3p)	0.020538495	0.877816792 Hartree
24	C2 Val(2p)	0.613038276	-0.004893962 Hartree
25	C2 Ryd(3p)	0.002349462	0.769624312 Hartree
26	C2 Ryd(3d)	0.004149038	2.795569282 Hartree
27	C2 Ryd(3d)	0.001185538	2.236860579 Hartree
28	C2 Ryd(3d)	0.003425817	2.486760522 Hartree
29	C2 Ryd(3d)	0.004069482	2.936910283 Hartree
30	C2 Ryd(3d)	0.000825429	2.641169349 Hartree
31	O3 Cor(1S)	1.999765199	-20.291117416 Hartree
32	O3 Val(2S)	1.705289554	-1.157272722 Hartree
33	O3 Ryd(3S)	0.000296786	2.127464482 Hartree
34	O3 Ryd(4S)	0.000108647	3.653368901 Hartree
35	O3 Val(2p)	1.830744680	-0.443712157 Hartree
36	O3 Ryd(3p)	0.001680396	1.478986910 Hartree
37	O3 Val(2p)	1.661441598	-0.436742081 Hartree
38	O3 Ryd(3p)	0.000849509	1.638166800 Hartree
39	O3 Val(2p)	1.527535574	-0.336241480 Hartree
40	O3 Ryd(3p)	0.000405281	1.297855511 Hartree
41	O3 Ryd(3d)	0.006110563	2.523410766 Hartree
42	O3 Ryd(3d)	0.001550930	2.102428954 Hartree
43	O3 Ryd(3d)	0.005548820	2.139535679 Hartree
44	O3 Ryd(3d)	0.005814037	2.408820475 Hartree
45	O3 Ryd(3d)	0.001822684	2.292759043 Hartree
46	O4 Cor(1S)	1.999769655	-20.413672273 Hartree
47	O4 Val(2S)	1.691697740	-1.193100687 Hartree
48	O4 Ryd(3S)	0.000795521	1.817955834 Hartree
49	O4 Ryd(4S)	0.000069351	3.972288659 Hartree
50	O4 Val(2p)	1.529107321	-0.408585598 Hartree
51	O4 Ryd(3p)	0.001199951	1.500034182 Hartree
52	O4 Val(2p)	1.699622652	-0.489092950 Hartree
53	O4 Ryd(3p)	0.001129735	1.334858580 Hartree
54	O4 Val(2p)	1.869139407	-0.508061632 Hartree
55	O4 Ryd(3p)	0.000888333	1.223956963 Hartree
56	O4 Ryd(3d)	0.002084006	2.707110067 Hartree
57	O4 Ryd(3d)	0.000044120	2.051788865 Hartree
58	O4 Ryd(3d)	0.002461334	2.205799079 Hartree
59	O4 Ryd(3d)	0.001991539	2.654020864 Hartree
60	O4 Ryd(3d)	0.001154904	2.577927526 Hartree
61	H5 Val(1S)	0.468478488	0.298988102 Hartree
62	H5 Ryd(2S)	0.001872700	0.765172329 Hartree
63	H6 Val(1S)	0.741061001	0.170676111 Hartree
64	H6 Ryd(2S)	0.000563310	0.807575127 Hartree
65	H7 Val(1S)	0.750100487	0.179682544 Hartree
66	H7 Ryd(2S)	0.000624786	0.803675964 Hartree
67	H8 Val(1S)	0.741039095	0.170666610 Hartree
68	H8 Ryd(2S)	0.000562917	0.807586611 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.82%)p2.87(74.05%)d0.01(0.13%)	1.029730783	-0.121877189 Hartree
2	BD(1)C2(C1) 2s(39.26%)p1.54(60.61%)d0.00(0.13%)	0.999602395	-0.116452898 Hartree
3	BD(1)C1(H6) 1s(24.51%)p3.07(75.37%)d0.00(0.11%)	1.241597734	-0.161991530 Hartree
4	BD(1)H6(C1) 6s(100.00%)	0.741060921	0.170904793 Hartree
5	BD(1)C1(H7) 1s(25.16%)p2.97(74.73%)d0.00(0.11%)	1.241355953	-0.155985854 Hartree
6	BD(1)H7(C1) 7s(100.00%)	0.750100485	0.179717766 Hartree
7	BD(1)C1(H8) 1s(24.51%)p3.07(75.38%)d0.00(0.11%)	1.241595778	-0.162000387 Hartree
8	BD(1)H8(C1) 8s(100.00%)	0.741039015	0.170894769 Hartree
9	BD(1)C2(O3) 2s(33.71%)p1.96(66.08%)d0.01(0.20%)	0.678241695	0.123412828 Hartree
10	BD(1)O3(C2) 3s(42.43%)p1.35(57.07%)d0.01(0.50%)	1.339875844	-0.634490086 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.60%)d0.00(0.40%)	0.614568633	-0.003125204 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%)	1.534642935	-0.340726611 Hartree
13	BD(1)C2(O4) 2s(27.04%)p2.68(72.51%)d0.02(0.44%)	0.656386647	0.046189072 Hartree
14	BD(1)O4(C2) 4s(34.52%)p1.89(65.37%)d0.00(0.11%)	1.416385704	-0.638364245 Hartree
15	BD(1)O4(H5) 4s(22.12%)p3.51(77.73%)d0.01(0.15%)	1.529133148	-0.586658024 Hartree
16	BD(1)H5(O4) 5s(100.00%)	0.468451131	0.304901796 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999323359	-11.102286875 Hartree
18	CR(1)C2 s(100.00%)	1.999482084	-11.277706264 Hartree
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999762958	-20.292793585 Hartree
20	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999769894	-20.414496172 Hartree
21	LP(1)O3 s(57.51%)p0.74(42.42%)d0.00(0.07%)	1.976575454	-0.953556422 Hartree
22	LP(2)O3 s(0.01%)p1.00(99.72%)d0.00(0.27%)	1.894793948	-0.449176201 Hartree
23	LP(1)O4 s(43.34%)p1.31(56.60%)d0.00(0.06%)	1.981299274	-0.861520346 Hartree
24	LP(2)O4 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.871754059	-0.510294534 Hartree
25	RY*(1)C1 s(1.85%)p52.14(96.33%)d0.99(1.82%)	0.002087294	0.929546637 Hartree
26	RY*(2)C1 s(27.23%)p2.55(69.41%)d0.12(3.36%)	0.000519915	1.028230365 Hartree
27	RY*(3)C1 s(0.00%)p1.00(71.45%)d0.40(28.55%)	0.000302758	1.315744169 Hartree
28	RY*(4)C1 s(39.81%)p0.49(19.61%)d1.02(40.58%)	0.000140389	1.784759054 Hartree
29	RY*(5)C1 s(1.01%)p3.48(3.52%)d94.26(95.47%)	0.000040709	2.418713022 Hartree
30	RY*(6)C1 s(0.00%)p1.00(17.64%)d4.67(82.36%)	0.000023291	2.098326895 Hartree
31	RY*(7)C1 s(39.49%)p0.17(6.87%)d1.36(53.64%)	0.000026218	2.682990259 Hartree
32	RY*(8)C1 s(85.78%)p0.05(4.41%)d0.11(9.81%)	0.000000905	3.884399157 Hartree
33	RY*(9)C1 s(0.00%)p1.00(11.05%)d8.05(88.95%)	0.000000000	1.944966458 Hartree
34	RY*(10)C1 s(4.83%)p0.03(0.17%)d19.67(95.00%)	0.000000623	2.398630149 Hartree
35	RY*(1)C2 s(7.36%)p12.50(92.02%)d0.08(0.62%)	0.021710676	0.902123725 Hartree
36	RY*(2)C2 s(13.28%)p3.85(51.11%)d2.68(35.61%)	0.008925425	1.580481596 Hartree
37	RY*(3)C2 s(0.00%)p1.00(2.17%)d45.04(97.83%)	0.003906232	2.419708994 Hartree
38	RY*(4)C2 s(16.22%)p1.18(19.14%)d3.98(64.64%)	0.002788343	2.404552540 Hartree
39	RY*(5)C2 s(0.00%)p1.00(59.44%)d0.68(40.56%)	0.001524227	1.350185719 Hartree
40	RY*(6)C2 s(0.92%)p4.81(4.41%)d99.99(94.67%)	0.001209983	2.615063468 Hartree
41	RY*(7)C2 s(65.40%)p0.46(30.29%)d0.07(4.31%)	0.000269305	2.362016813 Hartree
42	RY*(8)C2 s(95.62%)p0.04(3.45%)d0.01(0.93%)	0.000204859	2.652010286 Hartree
43	RY*(9)C2 s(1.18%)p0.32(0.37%)d83.77(98.45%)	0.000011172	2.726908989 Hartree
44	RY*(10)C2 s(0.00%)p1.00(38.79%)d1.58(61.21%)	0.000000000	1.721582178 Hartree
45	RY*(1)O3 s(6.15%)p14.21(87.40%)d1.05(6.45%)	0.002507652	1.650247981 Hartree
46	RY*(2)O3 s(0.00%)p1.00(92.43%)d0.08(7.57%)	0.000387146	1.389981503 Hartree
47	RY*(3)O3 s(25.92%)p0.24(6.25%)d2.62(67.83%)	0.000225321	2.967064006 Hartree
48	RY*(4)O3 s(39.04%)p0.52(20.11%)d1.05(40.85%)	0.000112367	2.106275837 Hartree
49	RY*(5)O3 s(19.52%)p1.92(37.53%)d2.20(42.95%)	0.000046488	1.709514722 Hartree
50	RY*(6)O3 s(26.72%)p1.43(38.29%)d1.31(35.00%)	0.000017095	3.107460467 Hartree
51	RY*(7)O3 s(0.00%)p1.00(7.13%)d13.02(92.87%)	0.000010526	2.024215553 Hartree
52	RY*(8)O3 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000000000	2.130108405 Hartree
53	RY*(9)O3 s(77.70%)p0.13(10.47%)d0.15(11.84%)	0.000005715	2.330920823 Hartree
54	RY*(10)O3 s(5.01%)p0.15(0.75%)d18.79(94.24%)	0.000000808	2.252665273 Hartree
55	RY*(1)O4 s(32.06%)p1.92(61.55%)d0.20(6.38%)	0.001557397	1.652473762 Hartree
56	RY*(2)O4 s(0.00%)p1.00(96.97%)d0.03(3.03%)	0.000766761	1.237685044 Hartree
57	RY*(3)O4 s(43.97%)p1.00(43.91%)d0.28(12.12%)	0.000392829	1.918379187 Hartree
58	RY*(4)O4 s(17.22%)p4.32(74.40%)d0.49(8.38%)	0.000055773	1.449054436 Hartree
59	RY*(5)O4 s(96.87%)p0.03(2.66%)d0.00(0.47%)	0.000008020	3.965323925 Hartree
60	RY*(6)O4 s(7.91%)p0.21(1.70%)d11.42(90.39%)	0.000010272	2.591679297 Hartree
61	RY*(7)O4 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000012382	2.009357048 Hartree
62	RY*(8)O4 s(0.00%)p1.00(2.83%)d34.31(97.17%)	0.000000000	2.236735707 Hartree
63	RY*(9)O4 s(1.48%)p10.52(15.58%)d55.98(82.94%)	0.000005283	2.464901355 Hartree
64	RY*(10)O4 s(0.51%)p0.95(0.48%)d99.99(99.00%)	0.000004774	2.518971040 Hartree
65	RY*(1)H5 s(100.00%)	0.001900058	0.759258635 Hartree
66	RY*(1)H6 s(100.00%)	0.000563389	0.807346445 Hartree
67	RY*(1)H7 s(100.00%)	0.000624788	0.803640743 Hartree
68	RY*(1)H8 s(100.00%)	0.000562997	0.807358452 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	303, 304	1.988353145	-0.879230183 Hartree
2	BD(1)C1-H6	305, 306	1.978821753	-0.693930303 Hartree
3	BD(1)C1-H7	307, 308	1.988305528	-0.695546781 Hartree
4	BD(1)C1-H8	309, 310	1.978799146	-0.693921158 Hartree
5	BD(1)C2-O3	311, 312	1.998446258	-1.392504242 Hartree
6	BD(2)C2-O3	313, 314	1.994291107	-0.536408215 Hartree
7	BD(1)C2-O4	315, 316	1.996996917	-1.205713470 Hartree
8	BD(1)O4-H5	317, 318	1.988265677	-0.967261171 Hartree
9	CR(1)C1	319	1.999323359	-11.102286875 Hartree
10	CR(1)C2	320	1.999482084	-11.277706264 Hartree
11	CR(1)O3	321	1.999762957	-20.292793575 Hartree
12	CR(1)O4	322	1.999769894	-20.414496172 Hartree
13	LP(1)O3	323	1.976575453	-0.953556421 Hartree
14	LP(2)O3	324	1.894793948	-0.449176201 Hartree
15	LP(1)O4	325	1.981299274	-0.861520346 Hartree
16	LP(2)O4	326	1.871754059	-0.510294534 Hartree
17	RY*(1)C1	327	0.002087294	0.929546637 Hartree
18	RY*(2)C1	328	0.000519915	1.028230365 Hartree
19	RY*(3)C1	329	0.000302758	1.315744169 Hartree
20	RY*(4)C1	330	0.000140389	1.784759054 Hartree
21	RY*(5)C1	331	0.000040709	2.418713022 Hartree
22	RY*(6)C1	332	0.000023291	2.098326895 Hartree
23	RY*(7)C1	333	0.000026218	2.682990259 Hartree
24	RY*(8)C1	334	0.000000905	3.884399157 Hartree
25	RY*(9)C1	335	0.000000000	1.944966458 Hartree
26	RY*(10)C1	336	0.000000623	2.398630149 Hartree
27	RY*(1)C2	337	0.021710676	0.902123725 Hartree
28	RY*(2)C2	338	0.008925425	1.580481596 Hartree
29	RY*(3)C2	339	0.003906232	2.419708994 Hartree
30	RY*(4)C2	340	0.002788343	2.404552540 Hartree
31	RY*(5)C2	341	0.001524227	1.350185719 Hartree
32	RY*(6)C2	342	0.001209983	2.615063468 Hartree
33	RY*(7)C2	343	0.000269305	2.362016813 Hartree
34	RY*(8)C2	344	0.000204859	2.652010286 Hartree
35	RY*(9)C2	345	0.000011172	2.726908989 Hartree
36	RY*(10)C2	346	0.000000000	1.721582178 Hartree
37	RY*(1)O3	347	0.002507652	1.650247981 Hartree
38	RY*(2)O3	348	0.000387146	1.389981503 Hartree
39	RY*(3)O3	349	0.000225321	2.967064006 Hartree
40	RY*(4)O3	350	0.000112367	2.106275837 Hartree
41	RY*(5)O3	351	0.000046488	1.709514722 Hartree
42	RY*(6)O3	352	0.000017095	3.107460467 Hartree
43	RY*(7)O3	353	0.000010526	2.024215553 Hartree
44	RY*(8)O3	354	0.000000000	2.130108405 Hartree
45	RY*(9)O3	355	0.000005715	2.330920823 Hartree
46	RY*(10)O3	356	0.000000808	2.252665273 Hartree
47	RY*(1)O4	357	0.001557397	1.652473762 Hartree
48	RY*(2)O4	358	0.000766761	1.237685044 Hartree
49	RY*(3)O4	359	0.000392829	1.918379187 Hartree
50	RY*(4)O4	360	0.000055773	1.449054436 Hartree
51	RY*(5)O4	361	0.000008020	3.965323925 Hartree
52	RY*(6)O4	362	0.000010272	2.591679297 Hartree
53	RY*(7)O4	363	0.000012382	2.009357048 Hartree
54	RY*(8)O4	364	0.000000000	2.236735707 Hartree
55	RY*(9)O4	365	0.000005283	2.464901355 Hartree
56	RY*(10)O4	366	0.000004774	2.518971040 Hartree
57	RY*(1)H5	367	0.001900058	0.759258635 Hartree
58	RY*(1)H6	368	0.000563389	0.807346445 Hartree
59	RY*(1)H7	369	0.000624788	0.803640743 Hartree
60	RY*(1)H8	370	0.000562997	0.807358452 Hartree
61	BD*(1)C1-C2		0.040980033	0.640900096 Hartree
62	BD*(1)C1-H6		0.003836901	0.702843566 Hartree
63	BD*(1)C1-H7		0.003150911	0.719278693 Hartree
64	BD*(1)C1-H8		0.003835647	0.702815539 Hartree
65	BD*(1)C2-O3		0.019671281	0.881426985 Hartree
66	BD*(2)C2-O3		0.154920461	0.192556400 Hartree
67	BD*(1)C2-O4		0.075775434	0.613538297 Hartree
68	BD*(1)O4-H5		0.009318600	0.685504944 Hartree

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