WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH₃NO
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-168.927956095 Hartree
MP2 Energy	-169.39447335854 Hartree
Dipole Moment	4.2369 Debye
Server	batch (273016)
CPU time	1.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	72.5942613	2.42148390871
b	11.2375402	0.37484399291
c	9.7406616	0.32491349732

Partial Charges

Atom	Symbol	Charge
1	C	0.512828
2	N	-0.883264
3	H	0.389212
4	H	0.400051
5	O	-0.572539
6	H	0.153713

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.53350 Hartree
2	-	2	-15.59842 Hartree
3	-	2	-11.36004 Hartree
4	-	2	-1.37362 Hartree
5	-	2	-1.21379 Hartree
6	-	2	-0.84761 Hartree
7	-	2	-0.74485 Hartree
8	-	2	-0.66672 Hartree
9	-	2	-0.59984 Hartree
10	-	2	-0.56208 Hartree
11	-	2	-0.42966 Hartree
12	-	2	-0.41344 Hartree
13	-	0	0.19659 Hartree
14	-	0	0.21663 Hartree
15	-	0	0.25369 Hartree
16	-	0	0.31036 Hartree
17	-	0	0.42595 Hartree
18	-	0	0.53397 Hartree
19	-	0	0.75294 Hartree
20	-	0	0.75942 Hartree
21	-	0	0.85900 Hartree
22	-	0	0.92173 Hartree
23	-	0	0.95375 Hartree
24	-	0	0.96641 Hartree
25	-	0	1.06556 Hartree
26	-	0	1.11708 Hartree
27	-	0	1.15419 Hartree
28	-	0	1.18230 Hartree
29	-	0	1.30773 Hartree
30	-	0	1.33688 Hartree
31	-	0	1.45323 Hartree
32	-	0	1.51106 Hartree
33	-	0	1.64220 Hartree
34	-	0	1.72617 Hartree
35	-	0	1.78320 Hartree
36	-	0	1.97616 Hartree
37	-	0	2.07586 Hartree
38	-	0	2.15169 Hartree
39	-	0	2.17670 Hartree
40	-	0	2.34099 Hartree
41	-	0	2.44840 Hartree
42	-	0	2.57569 Hartree
43	-	0	2.64047 Hartree
44	-	0	2.81293 Hartree
45	-	0	2.96068 Hartree
46	-	0	3.01372 Hartree
47	-	0	3.26720 Hartree
48	-	0	3.36555 Hartree
49	-	0	4.15353 Hartree
50	-	0	4.27128 Hartree
51	-	0	4.58538 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.67292
2	N	-0.93851
3	H	0.41780
4	H	0.42524
5	O	-0.71461
6	H	0.13716

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999584788	-11.235509494 Hartree
2	C1 Val(2S)	0.868504144	-0.164406263 Hartree
3	C1 Ryd(3S)	0.008433642	1.180693966 Hartree
4	C1 Ryd(4S)	0.000190411	3.950995030 Hartree
5	C1 Val(2p)	0.741511255	0.108590938 Hartree
6	C1 Ryd(3p)	0.014663403	0.737157922 Hartree
7	C1 Val(2p)	1.013391585	0.002069260 Hartree
8	C1 Ryd(3p)	0.007259229	0.978170568 Hartree
9	C1 Val(2p)	0.659582171	-0.003375548 Hartree
10	C1 Ryd(3p)	0.002066083	0.736690256 Hartree
11	C1 Ryd(3d)	0.002523828	2.728326531 Hartree
12	C1 Ryd(3d)	0.003475014	2.478605600 Hartree
13	C1 Ryd(3d)	0.000704367	2.173723625 Hartree
14	C1 Ryd(3d)	0.004371047	2.919685614 Hartree
15	C1 Ryd(3d)	0.000817294	2.581677579 Hartree
16	N2 Cor(1S)	1.999538709	-15.442890915 Hartree
17	N2 Val(2S)	1.362725391	-0.717346478 Hartree
18	N2 Ryd(3S)	0.000414405	1.541749540 Hartree
19	N2 Ryd(4S)	0.000005425	4.027334553 Hartree
20	N2 Val(2p)	1.353759235	-0.276941418 Hartree
21	N2 Ryd(3p)	0.002221083	1.104950783 Hartree
22	N2 Val(2p)	1.412295567	-0.274897098 Hartree
23	N2 Ryd(3p)	0.001682155	1.319156187 Hartree
24	N2 Val(2p)	1.798755800	-0.393664424 Hartree
25	N2 Ryd(3p)	0.003186139	0.958305120 Hartree
26	N2 Ryd(3d)	0.001147126	2.650063583 Hartree
27	N2 Ryd(3d)	0.000517379	2.149489464 Hartree
28	N2 Ryd(3d)	0.000319539	2.012208445 Hartree
29	N2 Ryd(3d)	0.001114725	2.677611582 Hartree
30	N2 Ryd(3d)	0.000822436	2.466391061 Hartree
31	H3 Val(1S)	0.581644425	0.266062058 Hartree
32	H3 Ryd(2S)	0.000556716	0.670977652 Hartree
33	H4 Val(1S)	0.572979877	0.280296467 Hartree
34	H4 Ryd(2S)	0.001784923	0.699625398 Hartree
35	O5 Cor(1S)	1.999804879	-20.274558984 Hartree
36	O5 Val(2S)	1.710063563	-1.118377611 Hartree
37	O5 Ryd(3S)	0.000750407	1.974207884 Hartree
38	O5 Ryd(4S)	0.000024479	3.769862533 Hartree
39	O5 Val(2p)	1.658220649	-0.388931615 Hartree
40	O5 Ryd(3p)	0.001132534	1.559887557 Hartree
41	O5 Val(2p)	1.805240280	-0.404279248 Hartree
42	O5 Ryd(3p)	0.002018122	1.451242462 Hartree
43	O5 Val(2p)	1.516073172	-0.299051630 Hartree
44	O5 Ryd(3p)	0.000713090	1.304534114 Hartree
45	O5 Ryd(3d)	0.006160314	2.592676480 Hartree
46	O5 Ryd(3d)	0.005016249	2.153858118 Hartree
47	O5 Ryd(3d)	0.001970412	2.140259107 Hartree
48	O5 Ryd(3d)	0.005594980	2.383065624 Hartree
49	O5 Ryd(3d)	0.001826706	2.325527598 Hartree
50	H6 Val(1S)	0.860435443	0.081944524 Hartree
51	H6 Ryd(2S)	0.002405406	0.759257597 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(32.77%)p2.04(66.99%)d0.01(0.24%)	0.766518860	0.056894610 Hartree
2	BD(1)N2(C1) 2s(38.08%)p1.62(61.85%)d0.00(0.07%)	1.281001808	-0.401636982 Hartree
3	BD(1)C1(O5) 1s(5.33%)p17.68(94.33%)d0.06(0.33%)	0.667031453	0.013794566 Hartree
4	BD(1)O5(C1) 5s(6.17%)p15.14(93.37%)d0.07(0.46%)	1.491021855	-0.343552726 Hartree
5	BD(2)C1(O5) 1s(28.63%)p2.49(71.16%)d0.01(0.21%)	0.689270422	0.109702812 Hartree
6	BD(2)O5(C1) 5s(34.17%)p1.91(65.33%)d0.01(0.51%)	1.339962367	-0.522925208 Hartree
7	BD(1)C1(H6) 1s(33.53%)p1.98(66.31%)d0.00(0.16%)	1.175391915	-0.167382345 Hartree
8	BD(1)H6(C1) 6s(100.00%)	0.860366017	0.087432324 Hartree
9	BD(1)N2(H3) 2s(30.44%)p2.28(69.48%)d0.00(0.08%)	1.416080660	-0.419452055 Hartree
10	BD(1)H3(N2) 3s(100.00%)	0.581641866	0.267638746 Hartree
11	BD(1)N2(H4) 2s(29.93%)p2.34(70.00%)d0.00(0.07%)	1.428428386	-0.419894888 Hartree
12	BD(1)H4(N2) 4s(100.00%)	0.572962176	0.284506650 Hartree
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999585059	-11.235765136 Hartree
14	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999539748	-15.443338922 Hartree
15	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999803506	-20.275792043 Hartree
16	LP(1)N2 s(1.48%)p66.44(98.49%)d0.02(0.03%)	1.809570057	-0.404778740 Hartree
17	LP(1)O5 s(59.62%)p0.68(40.31%)d0.00(0.07%)	1.983536561	-0.932104098 Hartree
18	LP(2)O5 s(0.01%)p1.00(99.72%)d0.00(0.27%)	1.896239279	-0.415165496 Hartree
19	RY*(1)C1 s(7.69%)p11.57(88.99%)d0.43(3.32%)	0.014465649	0.913796047 Hartree
20	RY*(2)C1 s(30.98%)p0.71(22.11%)d1.51(46.91%)	0.006936482	1.866474589 Hartree
21	RY*(3)C1 s(0.07%)p99.99(7.44%)d99.99(92.49%)	0.004560224	2.334415052 Hartree
22	RY*(4)C1 s(17.53%)p3.80(66.57%)d0.91(15.89%)	0.002777543	1.315779763 Hartree
23	RY*(5)C1 s(40.55%)p0.42(16.90%)d1.05(42.55%)	0.000510076	2.428414137 Hartree
24	RY*(6)C1 s(7.62%)p1.04(7.92%)d11.09(84.47%)	0.000012294	2.470070541 Hartree
25	RY*(7)C1 s(93.74%)p0.01(0.70%)d0.06(5.56%)	0.000005912	3.350828342 Hartree
26	RY*(8)C1 s(0.01%)p9.88(0.12%)d99.99(99.87%)	0.000000005	2.171026146 Hartree
27	RY*(9)C1 s(1.25%)p71.94(90.17%)d6.84(8.57%)	0.000006530	0.943165815 Hartree
28	RY*(10)C1 s(0.29%)p0.96(0.28%)d99.99(99.44%)	0.000005836	2.601880643 Hartree
29	RY*(1)N2 s(6.06%)p14.58(88.30%)d0.93(5.64%)	0.001820684	1.511626422 Hartree
30	RY*(2)N2 s(0.03%)p99.99(95.22%)d99.99(4.75%)	0.001427214	1.031410878 Hartree
31	RY*(3)N2 s(62.88%)p0.33(20.86%)d0.26(16.26%)	0.000457649	1.701811848 Hartree
32	RY*(4)N2 s(10.43%)p7.56(78.92%)d1.02(10.64%)	0.000155032	1.139095334 Hartree
33	RY*(5)N2 s(1.07%)p0.57(0.61%)d91.50(98.31%)	0.000012054	2.504268812 Hartree
34	RY*(6)N2 s(20.27%)p0.16(3.26%)d3.77(76.46%)	0.000010078	2.337133071 Hartree
35	RY*(7)N2 s(0.14%)p31.70(4.58%)d99.99(95.28%)	0.000000092	2.099554279 Hartree
36	RY*(8)N2 s(0.02%)p7.52(0.14%)d99.99(99.84%)	0.000000467	2.011234320 Hartree
37	RY*(9)N2 s(0.00%)p1.00(8.12%)d11.32(91.88%)	0.000000776	2.517471077 Hartree
38	RY*(10)N2 s(99.15%)p0.00(0.18%)d0.01(0.67%)	0.000000408	4.037015531 Hartree
39	RY*(1)H3 s(100.00%)	0.000559275	0.669400964 Hartree
40	RY*(1)H4 s(100.00%)	0.001802624	0.695415215 Hartree
41	RY*(1)O5 s(4.82%)p18.58(89.59%)d1.16(5.59%)	0.002980590	1.618900334 Hartree
42	RY*(2)O5 s(0.11%)p99.99(96.09%)d35.44(3.80%)	0.000681162	1.356314057 Hartree
43	RY*(3)O5 s(38.76%)p0.48(18.61%)d1.10(42.63%)	0.000281199	2.078758898 Hartree
44	RY*(4)O5 s(27.74%)p2.17(60.17%)d0.44(12.10%)	0.000082295	1.444163112 Hartree
45	RY*(5)O5 s(92.14%)p0.07(6.07%)d0.02(1.79%)	0.000001083	3.541763840 Hartree
46	RY*(6)O5 s(19.15%)p0.68(13.00%)d3.54(67.85%)	0.000008352	2.931582009 Hartree
47	RY*(7)O5 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000000119	2.155518577 Hartree
48	RY*(8)O5 s(0.02%)p99.99(3.84%)d99.99(96.14%)	0.000000007	2.092417707 Hartree
49	RY*(9)O5 s(3.63%)p3.55(12.88%)d22.98(83.49%)	0.000007143	2.053412448 Hartree
50	RY*(10)O5 s(13.66%)p0.05(0.69%)d6.27(85.65%)	0.000004319	2.386630979 Hartree
51	RY*(1)H6 s(100.00%)	0.002474833	0.753769798 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	1, 2	1.998037944	-1.092463274 Hartree
2	BD(1)C1-O5	3, 4	1.996579909	-0.631547635 Hartree
3	BD(2)C1-O5	5, 6	1.995164110	-1.207519798 Hartree
4	BD(1)C1-H6	7, 8	1.986152308	-0.747205644 Hartree
5	BD(1)N2-H3	9, 10	1.991901003	-0.893362249 Hartree
6	BD(1)N2-H4	11, 12	1.991417998	-0.880353349 Hartree
7	CR(1)C1	13	1.999585059	-11.235765136 Hartree
8	CR(1)N2	14	1.999539748	-15.443338922 Hartree
9	CR(1)O5	15	1.999803506	-20.275792043 Hartree
10	LP(1)N2	16	1.809570057	-0.404778740 Hartree
11	LP(1)O5	17	1.983536561	-0.932104098 Hartree
12	LP(2)O5	18	1.896239279	-0.415165496 Hartree
13	RY*(1)C1	19	0.014465649	0.913796047 Hartree
14	RY*(2)C1	20	0.006936482	1.866474589 Hartree
15	RY*(3)C1	21	0.004560224	2.334415052 Hartree
16	RY*(4)C1	22	0.002777543	1.315779763 Hartree
17	RY*(5)C1	23	0.000510076	2.428414137 Hartree
18	RY*(6)C1	24	0.000012294	2.470070541 Hartree
19	RY*(7)C1	25	0.000005912	3.350828342 Hartree
20	RY*(8)C1	26	0.000000005	2.171026146 Hartree
21	RY*(9)C1	27	0.000006530	0.943165815 Hartree
22	RY*(10)C1	28	0.000005836	2.601880643 Hartree
23	RY*(1)N2	29	0.001820684	1.511626422 Hartree
24	RY*(2)N2	30	0.001427214	1.031410878 Hartree
25	RY*(3)N2	31	0.000457649	1.701811848 Hartree
26	RY*(4)N2	32	0.000155032	1.139095334 Hartree
27	RY*(5)N2	33	0.000012054	2.504268812 Hartree
28	RY*(6)N2	34	0.000010078	2.337133071 Hartree
29	RY*(7)N2	35	0.000000092	2.099554279 Hartree
30	RY*(8)N2	36	0.000000467	2.011234320 Hartree
31	RY*(9)N2	37	0.000000776	2.517471077 Hartree
32	RY*(10)N2	38	0.000000408	4.037015531 Hartree
33	RY*(1)H3	39	0.000559275	0.669400964 Hartree
34	RY*(1)H4	40	0.001802624	0.695415215 Hartree
35	RY*(1)O5	41	0.002980590	1.618900334 Hartree
36	RY*(2)O5	42	0.000681162	1.356314057 Hartree
37	RY*(3)O5	43	0.000281199	2.078758898 Hartree
38	RY*(4)O5	44	0.000082295	1.444163112 Hartree
39	RY*(5)O5	45	0.000001083	3.541763840 Hartree
40	RY*(6)O5	46	0.000008352	2.931582009 Hartree
41	RY*(7)O5	47	0.000000119	2.155518577 Hartree
42	RY*(8)O5	48	0.000000007	2.092417707 Hartree
43	RY*(9)O5	49	0.000007143	2.053412448 Hartree
44	RY*(10)O5	50	0.000004319	2.386630979 Hartree
45	RY*(1)H6	51	0.002474833	0.753769798 Hartree
46	BD*(1)C1-N2		0.049482724	0.747720902 Hartree
47	BD*(1)C1-O5		0.161473397	0.301789475 Hartree
48	BD*(2)C1-O5		0.034068677	0.794297402 Hartree
49	BD*(1)C1-H6		0.049605624	0.667255623 Hartree
50	BD*(1)N2-H3		0.005821522	0.741548939 Hartree
51	BD*(1)N2-H4		0.009972563	0.744965110 Hartree

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE

WebMO Job Summary

265147: Formamide, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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