WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH4NO(1+)
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-169.264071864 Hartree
MP2 Energy	-169.72103961663 Hartree
Dipole Moment	2.4447 Debye
Server	batch (273021)
CPU time	1.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.543845
2	N	-0.778620
3	H	0.480228
4	H	0.485816
5	O	-0.592530
6	H	0.540271
7	H	0.320990

Molecular Orbitals

Display Range		- / 53
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.88093 Hartree
2	-	2	-15.87277 Hartree
3	-	2	-11.65277 Hartree
4	-	2	-1.71041 Hartree
5	-	2	-1.50741 Hartree
6	-	2	-1.15079 Hartree
7	-	2	-1.06270 Hartree
8	-	2	-0.97973 Hartree
9	-	2	-0.92358 Hartree
10	-	2	-0.86972 Hartree
11	-	2	-0.81835 Hartree
12	-	2	-0.70982 Hartree
13	-	0	-0.09360 Hartree
14	-	0	-0.01546 Hartree
15	-	0	0.01880 Hartree
16	-	0	0.04914 Hartree
17	-	0	0.09195 Hartree
18	-	0	0.20381 Hartree
19	-	0	0.27948 Hartree
20	-	0	0.49386 Hartree
21	-	0	0.50414 Hartree
22	-	0	0.55818 Hartree
23	-	0	0.58600 Hartree
24	-	0	0.69707 Hartree
25	-	0	0.72584 Hartree
26	-	0	0.78133 Hartree
27	-	0	0.85846 Hartree
28	-	0	0.91702 Hartree
29	-	0	0.92351 Hartree
30	-	0	0.96792 Hartree
31	-	0	0.98496 Hartree
32	-	0	1.19198 Hartree
33	-	0	1.23675 Hartree
34	-	0	1.32134 Hartree
35	-	0	1.36520 Hartree
36	-	0	1.41444 Hartree
37	-	0	1.48887 Hartree
38	-	0	1.70401 Hartree
39	-	0	1.79535 Hartree
40	-	0	1.83676 Hartree
41	-	0	1.92642 Hartree
42	-	0	2.10133 Hartree
43	-	0	2.33258 Hartree
44	-	0	2.35817 Hartree
45	-	0	2.42549 Hartree
46	-	0	2.54896 Hartree
47	-	0	2.58703 Hartree
48	-	0	2.75604 Hartree
49	-	0	2.90660 Hartree
50	-	0	3.08012 Hartree
51	-	0	3.87133 Hartree
52	-	0	4.00094 Hartree
53	-	0	4.27243 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.72560
2	N	-0.80618
3	H	0.48347
4	H	0.48457
5	O	-0.70463
6	H	0.57213
7	H	0.24504

Natural Atomic Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999390208	-11.528027070 Hartree
2	C1 Val(2S)	0.905549080	-0.462739997 Hartree
3	C1 Ryd(3S)	0.006806264	0.827623920 Hartree
4	C1 Ryd(4S)	0.000110195	3.756630149 Hartree
5	C1 Val(2p)	0.712696605	-0.176997263 Hartree
6	C1 Ryd(3p)	0.005844287	0.463626346 Hartree
7	C1 Val(2p)	1.049895340	-0.283149071 Hartree
8	C1 Ryd(3p)	0.007341133	0.733778599 Hartree
9	C1 Val(2p)	0.575896602	-0.263687813 Hartree
10	C1 Ryd(3p)	0.000547057	0.480386688 Hartree
11	C1 Ryd(3d)	0.002332955	2.564974374 Hartree
12	C1 Ryd(3d)	0.003448988	2.258809794 Hartree
13	C1 Ryd(3d)	0.000855837	1.954834119 Hartree
14	C1 Ryd(3d)	0.002908145	2.691600234 Hartree
15	C1 Ryd(3d)	0.000773372	2.407379059 Hartree
16	N2 Cor(1S)	1.999451012	-15.708431136 Hartree
17	N2 Val(2S)	1.352867526	-0.975659495 Hartree
18	N2 Ryd(3S)	0.000548038	1.298849393 Hartree
19	N2 Ryd(4S)	0.000005221	3.856651256 Hartree
20	N2 Val(2p)	1.382085173	-0.551083155 Hartree
21	N2 Ryd(3p)	0.003633386	0.934703032 Hartree
22	N2 Val(2p)	1.447967383	-0.559375764 Hartree
23	N2 Ryd(3p)	0.002868989	1.096709136 Hartree
24	N2 Val(2p)	1.604816199	-0.599626017 Hartree
25	N2 Ryd(3p)	0.001450919	0.714518435 Hartree
26	N2 Ryd(3d)	0.003541645	2.290670194 Hartree
27	N2 Ryd(3d)	0.001944446	1.715302578 Hartree
28	N2 Ryd(3d)	0.000937194	1.681993893 Hartree
29	N2 Ryd(3d)	0.001853252	2.270585941 Hartree
30	N2 Ryd(3d)	0.002208327	2.120363567 Hartree
31	H3 Val(1S)	0.516236784	0.088202281 Hartree
32	H3 Ryd(2S)	0.000295923	0.487264801 Hartree
33	H4 Val(1S)	0.514188968	0.088601958 Hartree
34	H4 Ryd(2S)	0.001239865	0.510545940 Hartree
35	O5 Cor(1S)	1.999743455	-20.678474046 Hartree
36	O5 Val(2S)	1.662167275	-1.420738174 Hartree
37	O5 Ryd(3S)	0.000357296	1.879497810 Hartree
38	O5 Ryd(4S)	0.000016649	3.457209443 Hartree
39	O5 Val(2p)	1.451242508	-0.649964328 Hartree
40	O5 Ryd(3p)	0.001435130	1.269102657 Hartree
41	O5 Val(2p)	1.764689820	-0.747628480 Hartree
42	O5 Ryd(3p)	0.002356997	1.175620212 Hartree
43	O5 Val(2p)	1.803916624	-0.736924537 Hartree
44	O5 Ryd(3p)	0.001013084	0.969254563 Hartree
45	O5 Ryd(3d)	0.006837253	2.460632442 Hartree
46	O5 Ryd(3d)	0.001394321	1.777991005 Hartree
47	O5 Ryd(3d)	0.003778730	1.785831177 Hartree
48	O5 Ryd(3d)	0.002635634	2.011070728 Hartree
49	O5 Ryd(3d)	0.003046864	2.130744376 Hartree
50	H6 Val(1S)	0.427536789	0.103887428 Hartree
51	H6 Ryd(2S)	0.000332179	0.560721464 Hartree
52	H7 Val(1S)	0.754365699	-0.093383577 Hartree
53	H7 Ryd(2S)	0.000597376	0.475279367 Hartree

Natural Hybrid Orbitals

Display Range		- / 53
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(0.00%)p1.00(99.51%)d0.00(0.49%)	0.576315834	-0.258178335 Hartree
2	BD(1)N2(C1) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.608429844	-0.601257493 Hartree
3	BD(2)C1(N2) 1s(34.55%)p1.89(65.31%)d0.00(0.14%)	0.774504093	-0.187421644 Hartree
4	BD(2)N2(C1) 2s(38.58%)p1.58(61.13%)d0.01(0.29%)	1.235900725	-0.648784000 Hartree
5	BD(1)C1(O5) 1s(29.45%)p2.39(70.29%)d0.01(0.26%)	0.656351834	-0.192078471 Hartree
6	BD(1)O5(C1) 5s(35.31%)p1.82(64.30%)d0.01(0.39%)	1.350700669	-0.874666591 Hartree
7	BD(1)C1(H7) 1s(36.28%)p1.75(63.59%)d0.00(0.13%)	1.250927886	-0.481396817 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.754360201	-0.091733217 Hartree
9	BD(1)N2(H3) 2s(30.71%)p2.25(69.16%)d0.00(0.13%)	1.474869346	-0.706517223 Hartree
10	BD(1)H3(N2) 3s(100.00%)	0.516236005	0.089138660 Hartree
11	BD(1)N2(H4) 2s(30.56%)p2.27(69.32%)d0.00(0.12%)	1.482568253	-0.709357470 Hartree
12	BD(1)H4(N2) 4s(100.00%)	0.514176926	0.092300333 Hartree
13	BD(1)O5(H6) 5s(23.45%)p3.25(76.25%)d0.01(0.29%)	1.562215965	-0.864654482 Hartree
14	BD(1)H6(O5) 6s(100.00%)	0.427535311	0.105399597 Hartree
15	CR(1)C1 s(100.00%)	1.999390005	-11.528470073 Hartree
16	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999453103	-15.708968066 Hartree
17	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999744380	-20.678985631 Hartree
18	LP(1)O5 s(41.14%)p1.43(58.74%)d0.00(0.13%)	1.978953521	-1.079769340 Hartree
19	LP(2)O5 s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.809150678	-0.741098264 Hartree
20	RY*(1)C1 s(0.53%)p99.99(89.88%)d18.23(9.59%)	0.006647565	0.914638642 Hartree
21	RY*(2)C1 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.004432650	2.250255686 Hartree
22	RY*(3)C1 s(52.18%)p0.47(24.54%)d0.45(23.28%)	0.003133412	1.299345708 Hartree
23	RY*(4)C1 s(9.64%)p7.33(70.59%)d2.05(19.77%)	0.002143145	0.954135739 Hartree
24	RY*(5)C1 s(12.77%)p0.12(1.49%)d6.72(85.74%)	0.000540444	2.567485412 Hartree
25	RY*(6)C1 s(91.70%)p0.03(2.82%)d0.06(5.47%)	0.000003604	3.451634848 Hartree
26	RY*(7)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	0.488136618 Hartree
27	RY*(8)C1 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000000	1.950128818 Hartree
28	RY*(9)C1 s(32.36%)p0.34(11.13%)d1.75(56.51%)	0.000002392	1.760616312 Hartree
29	RY*(10)C1 s(0.54%)p0.63(0.34%)d99.99(99.12%)	0.000003205	2.436209626 Hartree
30	RY*(1)N2 s(1.21%)p80.85(98.16%)d0.52(0.63%)	0.003437102	1.211948272 Hartree
31	RY*(2)N2 s(0.00%)p1.00(96.66%)d0.03(3.34%)	0.000718913	0.742401733 Hartree
32	RY*(3)N2 s(23.46%)p2.83(66.32%)d0.44(10.23%)	0.000515513	0.992147757 Hartree
33	RY*(4)N2 s(19.91%)p0.01(0.17%)d4.02(79.93%)	0.000231226	2.218531086 Hartree
34	RY*(5)N2 s(34.22%)p0.59(20.26%)d1.33(45.52%)	0.000036296	1.367587071 Hartree
35	RY*(6)N2 s(29.77%)p0.18(5.40%)d2.18(64.82%)	0.000014739	2.134178098 Hartree
36	RY*(7)N2 s(0.00%)p1.00(1.90%)d51.55(98.10%)	0.000000000	1.713289475 Hartree
37	RY*(8)N2 s(0.00%)p1.00(1.62%)d60.81(98.38%)	0.000000000	1.657755174 Hartree
38	RY*(9)N2 s(0.06%)p99.99(5.81%)d99.99(94.14%)	0.000003595	2.214832454 Hartree
39	RY*(10)N2 s(91.52%)p0.05(4.28%)d0.05(4.20%)	0.000000052	3.708384990 Hartree
40	RY*(1)H3 s(100.00%)	0.000296702	0.486328422 Hartree
41	RY*(1)H4 s(100.00%)	0.001251908	0.506847565 Hartree
42	RY*(1)O5 s(7.81%)p11.63(90.86%)d0.17(1.33%)	0.002645321	1.272191791 Hartree
43	RY*(2)O5 s(0.00%)p1.00(95.65%)d0.05(4.35%)	0.000952081	0.994051909 Hartree
44	RY*(3)O5 s(11.13%)p1.27(14.17%)d6.71(74.70%)	0.000175516	2.130842899 Hartree
45	RY*(4)O5 s(7.82%)p10.21(79.81%)d1.58(12.38%)	0.000065772	1.427936882 Hartree
46	RY*(5)O5 s(81.49%)p0.08(6.43%)d0.15(12.09%)	0.000005730	1.853683572 Hartree
47	RY*(6)O5 s(5.65%)p0.75(4.23%)d15.95(90.12%)	0.000013718	2.246979846 Hartree
48	RY*(7)O5 s(0.00%)p1.00(2.20%)d44.40(97.80%)	0.000000000	1.778151333 Hartree
49	RY*(8)O5 s(0.00%)p1.00(2.43%)d40.22(97.57%)	0.000000000	1.765047230 Hartree
50	RY*(9)O5 s(86.02%)p0.04(3.83%)d0.12(10.15%)	0.000000049	3.319812015 Hartree
51	RY*(10)O5 s(0.19%)p7.40(1.38%)d99.99(98.43%)	0.000008240	2.133701681 Hartree
52	RY*(1)H6 s(100.00%)	0.000333657	0.559209296 Hartree
53	RY*(1)H7 s(100.00%)	0.000602873	0.473629007 Hartree

Natural Bond Orbitals

Display Range		- / 53
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	511, 512	1.999047919	-0.762049861 Hartree
2	BD(2)C1-N2	513, 514	1.995897328	-1.432297923 Hartree
3	BD(1)C1-O5	515, 516	1.996487387	-1.525580303 Hartree
4	BD(1)C1-H7	517, 518	1.987552097	-1.038911638 Hartree
5	BD(1)N2-H3	519, 520	1.987754512	-1.135108352 Hartree
6	BD(1)N2-H4	521, 522	1.988609077	-1.128560832 Hartree
7	BD(1)O5-H6	523, 524	1.986375123	-1.227689172 Hartree
8	CR(1)C1	525	1.999390005	-11.528470073 Hartree
9	CR(1)N2	526	1.999453103	-15.708968066 Hartree
10	CR(1)O5	527	1.999744380	-20.678985631 Hartree
11	LP(1)O5	528	1.978953521	-1.079769340 Hartree
12	LP(2)O5	529	1.809150678	-0.741098264 Hartree
13	RY*(1)C1	530	0.006647565	0.914638642 Hartree
14	RY*(2)C1	531	0.004432650	2.250255686 Hartree
15	RY*(3)C1	532	0.003133412	1.299345708 Hartree
16	RY*(4)C1	533	0.002143145	0.954135739 Hartree
17	RY*(5)C1	534	0.000540444	2.567485412 Hartree
18	RY*(6)C1	535	0.000003604	3.451634848 Hartree
19	RY*(7)C1	536	0.000000000	0.488136618 Hartree
20	RY*(8)C1	537	0.000000000	1.950128818 Hartree
21	RY*(9)C1	538	0.000002392	1.760616312 Hartree
22	RY*(10)C1	539	0.000003205	2.436209626 Hartree
23	RY*(1)N2	540	0.003437102	1.211948272 Hartree
24	RY*(2)N2	541	0.000718913	0.742401733 Hartree
25	RY*(3)N2	542	0.000515513	0.992147757 Hartree
26	RY*(4)N2	543	0.000231226	2.218531086 Hartree
27	RY*(5)N2	544	0.000036296	1.367587071 Hartree
28	RY*(6)N2	545	0.000014739	2.134178098 Hartree
29	RY*(7)N2	546	0.000000000	1.713289475 Hartree
30	RY*(8)N2	547	0.000000000	1.657755174 Hartree
31	RY*(9)N2	548	0.000003595	2.214832454 Hartree
32	RY*(10)N2	549	0.000000052	3.708384990 Hartree
33	RY*(1)H3	550	0.000296702	0.486328422 Hartree
34	RY*(1)H4	551	0.001251908	0.506847565 Hartree
35	RY*(1)O5	552	0.002645321	1.272191791 Hartree
36	RY*(2)O5	553	0.000952081	0.994051909 Hartree
37	RY*(3)O5	554	0.000175516	2.130842899 Hartree
38	RY*(4)O5	555	0.000065772	1.427936882 Hartree
39	RY*(5)O5	556	0.000005730	1.853683572 Hartree
40	RY*(6)O5	557	0.000013718	2.246979846 Hartree
41	RY*(7)O5	558	0.000000000	1.778151333 Hartree
42	RY*(8)O5	559	0.000000000	1.765047230 Hartree
43	RY*(9)O5	560	0.000000049	3.319812015 Hartree
44	RY*(10)O5	561	0.000008240	2.133701681 Hartree
45	RY*(1)H6	562	0.000333657	0.559209296 Hartree
46	RY*(1)H7	563	0.000602873	0.473629007 Hartree
47	BD*(1)C1-N2		0.185697759	-0.097385967 Hartree
48	BD*(2)C1-N2		0.014507489	0.596092280 Hartree
49	BD*(1)C1-O5		0.010565115	0.458835242 Hartree
50	BD*(1)C1-H7		0.017735990	0.465781605 Hartree
51	BD*(1)N2-H3		0.003350839	0.517729790 Hartree
52	BD*(1)N2-H4		0.008136101	0.511503695 Hartree
53	BD*(1)O5-H6		0.003376152	0.468434286 Hartree

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