WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH4O
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-115.034127777 Hartree
MP2 Energy	-115.34613541356 Hartree
Dipole Moment	1.9487 Debye
Server	batch (368896)
CPU time	1.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.168837
2	O	-0.727946
3	H	0.434124
4	H	0.176053
5	H	0.143303
6	H	0.143303

Molecular Orbitals

Display Range		- / 38
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.55987 Hartree
2	-	2	-11.27230 Hartree
3	-	2	-1.34798 Hartree
4	-	2	-0.92182 Hartree
5	-	2	-0.68368 Hartree
6	-	2	-0.61544 Hartree
7	-	2	-0.58638 Hartree
8	-	2	-0.49953 Hartree
9	-	2	-0.44524 Hartree
10	-	0	0.22268 Hartree
11	-	0	0.27641 Hartree
12	-	0	0.31926 Hartree
13	-	0	0.32695 Hartree
14	-	0	0.37959 Hartree
15	-	0	0.76226 Hartree
16	-	0	0.77704 Hartree
17	-	0	0.78714 Hartree
18	-	0	1.04783 Hartree
19	-	0	1.12197 Hartree
20	-	0	1.14519 Hartree
21	-	0	1.17252 Hartree
22	-	0	1.20530 Hartree
23	-	0	1.25515 Hartree
24	-	0	1.26658 Hartree
25	-	0	1.40527 Hartree
26	-	0	1.72357 Hartree
27	-	0	1.77638 Hartree
28	-	0	1.85860 Hartree
29	-	0	2.03790 Hartree
30	-	0	2.36717 Hartree
31	-	0	2.44380 Hartree
32	-	0	2.45523 Hartree
33	-	0	2.67870 Hartree
34	-	0	2.73344 Hartree
35	-	0	2.78317 Hartree
36	-	0	3.15197 Hartree
37	-	0	4.11485 Hartree
38	-	0	4.63685 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23122
2	O	-0.79151
3	H	0.47710
4	H	0.19888
5	H	0.17337
6	H	0.17337

Natural Atomic Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999501453	-11.157707701 Hartree
2	C1 Val(2S)	1.089019219	-0.287805134 Hartree
3	C1 Ryd(3S)	0.001847560	1.245597820 Hartree
4	C1 Ryd(4S)	0.000036361	4.581283335 Hartree
5	C1 Val(2p)	1.208634618	-0.071567141 Hartree
6	C1 Ryd(3p)	0.000824363	0.787006082 Hartree
7	C1 Val(2p)	0.734164701	0.027486759 Hartree
8	C1 Ryd(3p)	0.003264676	0.764721032 Hartree
9	C1 Val(2p)	1.183830907	-0.058434089 Hartree
10	C1 Ryd(3p)	0.000116104	0.806216105 Hartree
11	C1 Ryd(3d)	0.001533501	2.251205746 Hartree
12	C1 Ryd(3d)	0.001310533	2.282013975 Hartree
13	C1 Ryd(3d)	0.002479682	2.280976017 Hartree
14	C1 Ryd(3d)	0.002934311	2.510801320 Hartree
15	C1 Ryd(3d)	0.001722598	2.397664580 Hartree
16	O2 Cor(1S)	1.999845895	-20.374214454 Hartree
17	O2 Val(2S)	1.692750501	-1.123895736 Hartree
18	O2 Ryd(3S)	0.000647921	1.787725174 Hartree
19	O2 Ryd(4S)	0.000026700	4.054046585 Hartree
20	O2 Val(2p)	1.627246367	-0.374771838 Hartree
21	O2 Ryd(3p)	0.001477552	1.353909879 Hartree
22	O2 Val(2p)	1.486383236	-0.342908093 Hartree
23	O2 Ryd(3p)	0.001721446	1.316088267 Hartree
24	O2 Val(2p)	1.971521481	-0.478884237 Hartree
25	O2 Ryd(3p)	0.002154573	1.257850129 Hartree
26	O2 Ryd(3d)	0.001434849	2.306072265 Hartree
27	O2 Ryd(3d)	0.001252989	2.061818048 Hartree
28	O2 Ryd(3d)	0.000707163	2.274948576 Hartree
29	O2 Ryd(3d)	0.002685115	2.879156782 Hartree
30	O2 Ryd(3d)	0.001650598	2.462842446 Hartree
31	H3 Val(1S)	0.521639392	0.305892033 Hartree
32	H3 Ryd(2S)	0.001255805	0.774705723 Hartree
33	H4 Val(1S)	0.800410701	0.161899890 Hartree
34	H4 Ryd(2S)	0.000705808	0.786618801 Hartree
35	H5 Val(1S)	0.825584955	0.134892984 Hartree
36	H5 Ryd(2S)	0.001045706	0.791196467 Hartree
37	H6 Val(1S)	0.825584955	0.134892984 Hartree
38	H6 Ryd(2S)	0.001045706	0.791196467 Hartree

Natural Hybrid Orbitals

Display Range		- / 38
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(21.84%)p3.56(77.81%)d0.02(0.35%)	0.649694932	0.035573476 Hartree
2	BD(1)O2(C1) 2s(30.13%)p2.31(69.73%)d0.00(0.14%)	1.350494718	-0.511294603 Hartree
3	BD(1)C1(H4) 1s(25.82%)p2.87(74.03%)d0.01(0.15%)	1.201769453	-0.125637646 Hartree
4	BD(1)H4(C1) 4s(100.00%)	0.800408733	0.162974593 Hartree
5	BD(1)C1(H5) 1s(26.26%)p2.80(73.59%)d0.01(0.15%)	1.187686196	-0.128044965 Hartree
6	BD(1)H5(C1) 5s(100.00%)	0.825579035	0.136684195 Hartree
7	BD(1)C1(H6) 1s(26.26%)p2.80(73.59%)d0.01(0.15%)	1.187686196	-0.128044965 Hartree
8	BD(1)H6(C1) 6s(100.00%)	0.825579035	0.136684195 Hartree
9	BD(1)O2(H3) 2s(20.70%)p3.82(79.14%)d0.01(0.17%)	1.475503227	-0.486963201 Hartree
10	BD(1)H3(O2) 3s(100.00%)	0.521635041	0.308133449 Hartree
11	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999499903	-11.157514992 Hartree
12	CR(1)O2 s(100.00%)	1.999846125	-20.374429058 Hartree
13	LP(1)O2 s(49.15%)p1.03(50.79%)d0.00(0.06%)	1.988412961	-0.838561568 Hartree
14	LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.973624153	-0.480988984 Hartree
15	RY*(1)C1 s(11.36%)p7.04(80.03%)d0.76(8.61%)	0.002031835	0.973151629 Hartree
16	RY*(2)C1 s(0.00%)p1.00(1.54%)d63.99(98.46%)	0.001679823	2.299697968 Hartree
17	RY*(3)C1 s(2.61%)p4.33(11.30%)d32.95(86.08%)	0.001144772	2.183403321 Hartree
18	RY*(4)C1 s(18.03%)p4.03(72.73%)d0.51(9.24%)	0.000027159	1.092923023 Hartree
19	RY*(5)C1 s(0.00%)p1.00(98.56%)d0.01(1.44%)	0.000000000	0.823594911 Hartree
20	RY*(6)C1 s(72.26%)p0.37(26.63%)d0.02(1.11%)	0.000000215	1.157613579 Hartree
21	RY*(7)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000000000	2.238425888 Hartree
22	RY*(8)C1 s(95.22%)p0.04(3.77%)d0.01(1.00%)	0.000000088	4.408758118 Hartree
23	RY*(9)C1 s(0.05%)p99.99(5.13%)d99.99(94.82%)	0.000000013	2.323890850 Hartree
24	RY*(10)C1 s(0.29%)p4.07(1.18%)d99.99(98.53%)	0.000000003	2.361668512 Hartree
25	RY*(1)O2 s(0.00%)p1.00(98.21%)d0.02(1.79%)	0.002012053	1.261046217 Hartree
26	RY*(2)O2 s(5.15%)p16.30(83.95%)d2.12(10.90%)	0.001384383	1.458793293 Hartree
27	RY*(3)O2 s(53.76%)p0.80(42.98%)d0.06(3.26%)	0.000201094	1.774912727 Hartree
28	RY*(4)O2 s(38.73%)p1.58(61.13%)d0.00(0.15%)	0.000012760	1.633431988 Hartree
29	RY*(5)O2 s(99.12%)p0.01(0.88%)d0.00(0.00%)	0.000000019	3.862695536 Hartree
30	RY*(6)O2 s(2.30%)p3.52(8.10%)d38.95(89.60%)	0.000003872	2.245861529 Hartree
31	RY*(7)O2 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000000000	2.061191825 Hartree
32	RY*(8)O2 s(0.00%)p1.00(1.71%)d57.51(98.29%)	0.000000000	2.274483458 Hartree
33	RY*(9)O2 s(0.89%)p1.42(1.27%)d99.99(97.84%)	0.000005908	2.781273443 Hartree
34	RY*(10)O2 s(0.08%)p25.82(2.04%)d99.99(97.88%)	0.000005110	2.398331190 Hartree
35	RY*(1)H3 s(100.00%)	0.001260156	0.772464306 Hartree
36	RY*(1)H4 s(100.00%)	0.000707776	0.785544098 Hartree
37	RY*(1)H5 s(100.00%)	0.001051627	0.789405256 Hartree
38	RY*(1)H6 s(100.00%)	0.001051627	0.789405256 Hartree

Natural Bond Orbitals

Display Range		- / 38
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	621, 622	1.999333471	-1.038043790 Hartree
2	BD(1)C1-H4	623, 624	1.992961792	-0.692281993 Hartree
3	BD(1)C1-H5	625, 626	1.997958422	-0.697543010 Hartree
4	BD(1)C1-H6	627, 628	1.997958423	-0.697543010 Hartree
5	BD(1)O2-H3	629, 630	1.992068575	-0.914270175 Hartree
6	CR(1)C1	631	1.999499903	-11.157514992 Hartree
7	CR(1)O2	632	1.999846125	-20.374429058 Hartree
8	LP(1)O2	633	1.988412961	-0.838561568 Hartree
9	LP(2)O2	634	1.973624153	-0.480988984 Hartree
10	RY*(1)C1	635	0.002031835	0.973151629 Hartree
11	RY*(2)C1	636	0.001679823	2.299697968 Hartree
12	RY*(3)C1	637	0.001144772	2.183403321 Hartree
13	RY*(4)C1	638	0.000027159	1.092923023 Hartree
14	RY*(5)C1	639	0.000000000	0.823594911 Hartree
15	RY*(6)C1	640	0.000000215	1.157613579 Hartree
16	RY*(7)C1	641	0.000000000	2.238425888 Hartree
17	RY*(8)C1	642	0.000000088	4.408758118 Hartree
18	RY*(9)C1	643	0.000000013	2.323890850 Hartree
19	RY*(10)C1	644	0.000000003	2.361668512 Hartree
20	RY*(1)O2	645	0.002012053	1.261046217 Hartree
21	RY*(2)O2	646	0.001384383	1.458793293 Hartree
22	RY*(3)O2	647	0.000201094	1.774912727 Hartree
23	RY*(4)O2	648	0.000012760	1.633431988 Hartree
24	RY*(5)O2	649	0.000000019	3.862695536 Hartree
25	RY*(6)O2	650	0.000003872	2.245861529 Hartree
26	RY*(7)O2	651	0.000000000	2.061191825 Hartree
27	RY*(8)O2	652	0.000000000	2.274483458 Hartree
28	RY*(9)O2	653	0.000005908	2.781273443 Hartree
29	RY*(10)O2	654	0.000005110	2.398331190 Hartree
30	RY*(1)H3	655	0.001260156	0.772464306 Hartree
31	RY*(1)H4	656	0.000707776	0.785544098 Hartree
32	RY*(1)H5	657	0.001051627	0.789405256 Hartree
33	RY*(1)H6	658	0.001051627	0.789405256 Hartree
34	BD*(1)C1-O2		0.000856178	0.562322663 Hartree
35	BD*(1)C1-H4		0.009216394	0.729618941 Hartree
36	BD*(1)C1-H5		0.015306807	0.706182241 Hartree
37	BD*(1)C1-H6		0.015306807	0.706182241 Hartree
38	BD*(1)O2-H3		0.005069693	0.735440423 Hartree

Quote