WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C2H4O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-152.913349263 Hartree
MP2 Energy	-153.34691944149 Hartree
Dipole Moment	3.1773 Debye
Server	batch (368840)
CPU time	1.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.582151
2	C	0.335490
3	O	-0.489927
4	H	0.146449
5	H	0.189668
6	H	0.189636
7	H	0.210834

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.56735 Hartree
2	-	2	-11.34027 Hartree
3	-	2	-11.24314 Hartree
4	-	2	-1.38220 Hartree
5	-	2	-1.02120 Hartree
6	-	2	-0.80080 Hartree
7	-	2	-0.66927 Hartree
8	-	2	-0.61783 Hartree
9	-	2	-0.60307 Hartree
10	-	2	-0.55932 Hartree
11	-	2	-0.49520 Hartree
12	-	2	-0.42370 Hartree
13	-	0	0.15117 Hartree
14	-	0	0.24607 Hartree
15	-	0	0.27583 Hartree
16	-	0	0.29993 Hartree
17	-	0	0.30311 Hartree
18	-	0	0.41868 Hartree
19	-	0	0.44652 Hartree
20	-	0	0.74591 Hartree
21	-	0	0.75554 Hartree
22	-	0	0.79059 Hartree
23	-	0	0.80603 Hartree
24	-	0	0.90736 Hartree
25	-	0	0.95961 Hartree
26	-	0	0.97449 Hartree
27	-	0	1.10518 Hartree
28	-	0	1.11566 Hartree
29	-	0	1.11775 Hartree
30	-	0	1.18622 Hartree
31	-	0	1.19949 Hartree
32	-	0	1.29477 Hartree
33	-	0	1.35367 Hartree
34	-	0	1.47947 Hartree
35	-	0	1.66638 Hartree
36	-	0	1.72096 Hartree
37	-	0	1.80896 Hartree
38	-	0	1.98198 Hartree
39	-	0	2.10701 Hartree
40	-	0	2.11034 Hartree
41	-	0	2.14587 Hartree
42	-	0	2.37173 Hartree
43	-	0	2.37310 Hartree
44	-	0	2.48005 Hartree
45	-	0	2.62856 Hartree
46	-	0	2.67903 Hartree
47	-	0	2.88047 Hartree
48	-	0	2.90896 Hartree
49	-	0	3.19554 Hartree
50	-	0	3.30378 Hartree
51	-	0	4.21590 Hartree
52	-	0	4.48574 Hartree
53	-	0	4.74955 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.74896
2	C	0.50846
3	O	-0.61835
4	H	0.13779
5	H	0.23801
6	H	0.23799
7	H	0.24505

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999425412	-11.107189753 Hartree
2	C1 Val(2S)	1.137721608	-0.338337357 Hartree
3	C1 Ryd(3S)	0.000342108	1.424710690 Hartree
4	C1 Ryd(4S)	0.000005871	4.629495151 Hartree
5	C1 Val(2p)	1.125422159	-0.094843143 Hartree
6	C1 Ryd(3p)	0.001670294	0.737867097 Hartree
7	C1 Val(2p)	1.238764831	-0.104530929 Hartree
8	C1 Ryd(3p)	0.001992352	0.827816972 Hartree
9	C1 Val(2p)	1.237488123	-0.105861149 Hartree
10	C1 Ryd(3p)	0.000258265	0.805095517 Hartree
11	C1 Ryd(3d)	0.000955122	2.294189243 Hartree
12	C1 Ryd(3d)	0.001085682	2.355716178 Hartree
13	C1 Ryd(3d)	0.000937511	2.163365763 Hartree
14	C1 Ryd(3d)	0.001554423	2.524567489 Hartree
15	C1 Ryd(3d)	0.001332624	2.407519841 Hartree
16	C2 Cor(1S)	1.999542722	-11.215731414 Hartree
17	C2 Val(2S)	0.942279838	-0.226655910 Hartree
18	C2 Ryd(3S)	0.007123633	1.243074920 Hartree
19	C2 Ryd(4S)	0.000090632	4.154934044 Hartree
20	C2 Val(2p)	0.843430083	0.050488342 Hartree
21	C2 Ryd(3p)	0.011376332	0.788217969 Hartree
22	C2 Val(2p)	1.028931197	-0.005915275 Hartree
23	C2 Ryd(3p)	0.004942639	0.971274797 Hartree
24	C2 Val(2p)	0.641758434	-0.011705244 Hartree
25	C2 Ryd(3p)	0.002726715	0.749531783 Hartree
26	C2 Ryd(3d)	0.002007847	2.694642884 Hartree
27	C2 Ryd(3d)	0.001541336	2.415577982 Hartree
28	C2 Ryd(3d)	0.000638760	2.182868645 Hartree
29	C2 Ryd(3d)	0.004387254	2.839294800 Hartree
30	C2 Ryd(3d)	0.000759270	2.524369298 Hartree
31	O3 Cor(1S)	1.999802905	-20.302848916 Hartree
32	O3 Val(2S)	1.707254026	-1.146443894 Hartree
33	O3 Ryd(3S)	0.000534552	1.832957854 Hartree
34	O3 Ryd(4S)	0.000023056	3.829219754 Hartree
35	O3 Val(2p)	1.699668018	-0.427678459 Hartree
36	O3 Ryd(3p)	0.001605710	1.482314446 Hartree
37	O3 Val(2p)	1.814826889	-0.437689566 Hartree
38	O3 Ryd(3p)	0.002937274	1.424877840 Hartree
39	O3 Val(2p)	1.371771370	-0.280804610 Hartree
40	O3 Ryd(3p)	0.000111099	1.282219291 Hartree
41	O3 Ryd(3d)	0.006266518	2.600697355 Hartree
42	O3 Ryd(3d)	0.004691375	2.129024867 Hartree
43	O3 Ryd(3d)	0.002098969	2.121664469 Hartree
44	O3 Ryd(3d)	0.004972247	2.337143443 Hartree
45	O3 Ryd(3d)	0.001782895	2.296525180 Hartree
46	H4 Val(1S)	0.859852240	0.086911383 Hartree
47	H4 Ryd(2S)	0.002357132	0.767838993 Hartree
48	H5 Val(1S)	0.761319127	0.142524095 Hartree
49	H5 Ryd(2S)	0.000666508	0.798703738 Hartree
50	H6 Val(1S)	0.761347678	0.142537276 Hartree
51	H6 Ryd(2S)	0.000666849	0.798673090 Hartree
52	H7 Val(1S)	0.753480924	0.172292471 Hartree
53	H7 Ryd(2S)	0.001469563	0.799131224 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.62%)p2.75(73.26%)d0.00(0.12%)	1.055419376	-0.129045015 Hartree
2	BD(1)C2(C1) 2s(36.96%)p1.70(62.90%)d0.00(0.13%)	0.975462743	-0.088209856 Hartree
3	BD(1)C1(H5) 1s(24.05%)p3.15(75.83%)d0.00(0.12%)	1.223809683	-0.162025316 Hartree
4	BD(1)H5(C1) 5s(100.00%)	0.761318968	0.142839519 Hartree
5	BD(1)C1(H6) 1s(24.05%)p3.15(75.83%)d0.00(0.12%)	1.223803145	-0.162012126 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.761347518	0.142853053 Hartree
7	BD(1)C1(H7) 1s(25.30%)p2.95(74.59%)d0.00(0.11%)	1.243452880	-0.163675879 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.753478419	0.173564273 Hartree
9	BD(1)C2(O3) 2s(31.58%)p2.16(68.21%)d0.01(0.21%)	0.674005023	0.133398361 Hartree
10	BD(1)O3(C2) 3s(42.15%)p1.36(57.34%)d0.01(0.51%)	1.330058033	-0.609616995 Hartree
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.644892520	-0.015876891 Hartree
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.51%)d0.00(0.49%)	1.378606322	-0.285500723 Hartree
13	BD(1)C2(H4) 2s(31.58%)p2.16(68.26%)d0.01(0.16%)	1.177237797	-0.163829022 Hartree
14	BD(1)H4(C2) 4s(100.00%)	0.859786521	0.092385353 Hartree
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999424876	-11.107192527 Hartree
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999543544	-11.215806017 Hartree
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999801635	-20.304084731 Hartree
18	LP(1)O3 s(57.80%)p0.73(42.13%)d0.00(0.07%)	1.984042715	-0.949628492 Hartree
19	LP(2)O3 s(0.00%)p1.00(99.76%)d0.00(0.24%)	1.921184510	-0.450532300 Hartree
20	RY*(1)C1 s(0.48%)p99.99(95.46%)d8.37(4.06%)	0.002203557	0.925818578 Hartree
21	RY*(2)C1 s(17.20%)p4.78(82.15%)d0.04(0.65%)	0.000409331	0.874898075 Hartree
22	RY*(3)C1 s(0.00%)p1.00(51.74%)d0.93(48.26%)	0.000309252	1.634138187 Hartree
23	RY*(4)C1 s(27.64%)p0.32(8.84%)d2.30(63.52%)	0.000109405	1.938480490 Hartree
24	RY*(5)C1 s(55.59%)p0.16(8.72%)d0.64(35.69%)	0.000004529	1.679469209 Hartree
25	RY*(6)C1 s(99.01%)p0.01(0.59%)d0.00(0.39%)	0.000003565	4.601505445 Hartree
26	RY*(7)C1 s(0.00%)p1.00(47.98%)d1.08(52.02%)	0.000000000	1.563755522 Hartree
27	RY*(8)C1 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000000000	2.120608575 Hartree
28	RY*(9)C1 s(0.03%)p99.99(4.32%)d99.99(95.65%)	0.000000388	2.424794008 Hartree
29	RY*(10)C1 s(0.02%)p10.58(0.25%)d99.99(99.72%)	0.000006396	2.380064383 Hartree
30	RY*(1)C2 s(20.93%)p3.75(78.55%)d0.02(0.52%)	0.012951665	0.866964052 Hartree
31	RY*(2)C2 s(17.51%)p0.14(2.53%)d4.57(79.96%)	0.004083433	2.522216727 Hartree
32	RY*(3)C2 s(0.00%)p1.00(66.43%)d0.51(33.57%)	0.001772725	1.308025969 Hartree
33	RY*(4)C2 s(6.06%)p11.71(71.01%)d3.78(22.93%)	0.001327386	1.351808833 Hartree
34	RY*(5)C2 s(57.92%)p0.46(26.36%)d0.27(15.72%)	0.000157765	1.275552870 Hartree
35	RY*(6)C2 s(45.76%)p0.28(13.04%)d0.90(41.20%)	0.000089167	3.077422620 Hartree
36	RY*(7)C2 s(0.00%)p1.00(33.31%)d2.00(66.69%)	0.000000000	1.891910224 Hartree
37	RY*(8)C2 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000000	2.152213992 Hartree
38	RY*(9)C2 s(51.09%)p0.17(8.48%)d0.79(40.43%)	0.000008236	3.546350135 Hartree
39	RY*(10)C2 s(0.59%)p1.13(0.67%)d99.99(98.74%)	0.000004689	2.512125627 Hartree
40	RY*(1)O3 s(0.71%)p99.99(97.36%)d2.73(1.93%)	0.004227299	1.486820032 Hartree
41	RY*(2)O3 s(29.76%)p0.49(14.63%)d1.87(55.61%)	0.000294585	2.159200469 Hartree
42	RY*(3)O3 s(0.00%)p1.00(96.95%)d0.03(3.05%)	0.000066490	1.302154112 Hartree
43	RY*(4)O3 s(23.96%)p2.95(70.73%)d0.22(5.32%)	0.000039643	1.361447291 Hartree
44	RY*(5)O3 s(54.35%)p0.03(1.47%)d0.81(44.18%)	0.000007025	2.592709509 Hartree
45	RY*(6)O3 s(87.47%)p0.09(7.50%)d0.06(5.03%)	0.000002913	3.675753780 Hartree
46	RY*(7)O3 s(0.63%)p8.70(5.45%)d99.99(93.92%)	0.000012267	2.258824070 Hartree
47	RY*(8)O3 s(0.00%)p1.00(1.25%)d79.24(98.75%)	0.000000000	2.104363851 Hartree
48	RY*(9)O3 s(0.00%)p1.00(2.30%)d42.54(97.70%)	0.000000000	2.131088577 Hartree
49	RY*(10)O3 s(3.17%)p1.14(3.63%)d29.37(93.19%)	0.000003466	2.268180603 Hartree
50	RY*(1)H4 s(100.00%)	0.002422851	0.762365023 Hartree
51	RY*(1)H5 s(100.00%)	0.000666667	0.798388314 Hartree
52	RY*(1)H6 s(100.00%)	0.000667008	0.798357313 Hartree
53	RY*(1)H7 s(100.00%)	0.001472068	0.797859422 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.996139500	-0.868940719 Hartree
2	BD(1)C1-H5	3, 4	1.980520980	-0.700694206 Hartree
3	BD(1)C1-H6	5, 6	1.980543509	-0.700713633 Hartree
4	BD(1)C1-H7	7, 8	1.991353155	-0.699217382 Hartree
5	BD(1)C2-O3	9, 10	1.998413681	-1.365089473 Hartree
6	BD(2)C2-O3	11, 12	1.993216339	-0.512230683 Hartree
7	BD(1)C2-H4	13, 14	1.990669981	-0.739129849 Hartree
8	CR(1)C1	15	1.999424876	-11.107192527 Hartree
9	CR(1)C2	16	1.999543544	-11.215806017 Hartree
10	CR(1)O3	17	1.999801634	-20.304084721 Hartree
11	LP(1)O3	18	1.984042714	-0.949628491 Hartree
12	LP(2)O3	19	1.921184510	-0.450532300 Hartree
13	RY*(1)C1	20	0.002203557	0.925818578 Hartree
14	RY*(2)C1	21	0.000409331	0.874898075 Hartree
15	RY*(3)C1	22	0.000309252	1.634138187 Hartree
16	RY*(4)C1	23	0.000109405	1.938480490 Hartree
17	RY*(5)C1	24	0.000004529	1.679469209 Hartree
18	RY*(6)C1	25	0.000003565	4.601505445 Hartree
19	RY*(7)C1	26	0.000000000	1.563755522 Hartree
20	RY*(8)C1	27	0.000000000	2.120608575 Hartree
21	RY*(9)C1	28	0.000000388	2.424794008 Hartree
22	RY*(10)C1	29	0.000006396	2.380064383 Hartree
23	RY*(1)C2	30	0.012951665	0.866964052 Hartree
24	RY*(2)C2	31	0.004083433	2.522216727 Hartree
25	RY*(3)C2	32	0.001772725	1.308025969 Hartree
26	RY*(4)C2	33	0.001327386	1.351808833 Hartree
27	RY*(5)C2	34	0.000157765	1.275552870 Hartree
28	RY*(6)C2	35	0.000089167	3.077422620 Hartree
29	RY*(7)C2	36	0.000000000	1.891910224 Hartree
30	RY*(8)C2	37	0.000000000	2.152213992 Hartree
31	RY*(9)C2	38	0.000008236	3.546350135 Hartree
32	RY*(10)C2	39	0.000004689	2.512125627 Hartree
33	RY*(1)O3	40	0.004227299	1.486820032 Hartree
34	RY*(2)O3	41	0.000294585	2.159200469 Hartree
35	RY*(3)O3	42	0.000066490	1.302154112 Hartree
36	RY*(4)O3	43	0.000039643	1.361447291 Hartree
37	RY*(5)O3	44	0.000007025	2.592709509 Hartree
38	RY*(6)O3	45	0.000002913	3.675753780 Hartree
39	RY*(7)O3	46	0.000012267	2.258824070 Hartree
40	RY*(8)O3	47	0.000000000	2.104363851 Hartree
41	RY*(9)O3	48	0.000000000	2.131088577 Hartree
42	RY*(10)O3	49	0.000003466	2.268180603 Hartree
43	RY*(1)H4	50	0.002422851	0.762365023 Hartree
44	RY*(1)H5	51	0.000666667	0.798388314 Hartree
45	RY*(1)H6	52	0.000667008	0.798357313 Hartree
46	RY*(1)H7	53	0.001472068	0.797859422 Hartree
47	BD*(1)C1-C2		0.034742618	0.651685848 Hartree
48	BD*(1)C1-H5		0.004607672	0.681508409 Hartree
49	BD*(1)C1-H6		0.004607153	0.681554560 Hartree
50	BD*(1)C1-H7		0.005578144	0.709105776 Hartree
51	BD*(1)C2-O3		0.005649375	0.888870839 Hartree
52	BD*(2)C2-O3		0.030282503	0.210853069 Hartree
53	BD*(1)C2-H4		0.046354336	0.667686180 Hartree

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