WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CH5N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-95.8532055307 Hartree
Dipole Moment	1.4711 Debye
Server	batch (498895)
CPU time	5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 40
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.30852 Hartree
2	-	2	-10.19814 Hartree
3	-	2	-0.86841 Hartree
4	-	2	-0.65453 Hartree
5	-	2	-0.48320 Hartree
6	-	2	-0.43391 Hartree
7	-	2	-0.39526 Hartree
8	-	2	-0.36360 Hartree
9	-	2	-0.22874 Hartree
10	-	0	0.08447 Hartree
11	-	0	0.14005 Hartree
12	-	0	0.15338 Hartree
13	-	0	0.17688 Hartree
14	-	0	0.18396 Hartree
15	-	0	0.23943 Hartree
16	-	0	0.54703 Hartree
17	-	0	0.56485 Hartree
18	-	0	0.58992 Hartree
19	-	0	0.73608 Hartree
20	-	0	0.74469 Hartree
21	-	0	0.79822 Hartree
22	-	0	0.86044 Hartree
23	-	0	0.91348 Hartree
24	-	0	0.92355 Hartree
25	-	0	0.92617 Hartree
26	-	0	0.96794 Hartree
27	-	0	1.06117 Hartree
28	-	0	1.38649 Hartree
29	-	0	1.52392 Hartree
30	-	0	1.55438 Hartree
31	-	0	1.88201 Hartree
32	-	0	2.03025 Hartree
33	-	0	2.06600 Hartree
34	-	0	2.17025 Hartree
35	-	0	2.31572 Hartree
36	-	0	2.36299 Hartree
37	-	0	2.44652 Hartree
38	-	0	2.65630 Hartree
39	-	0	3.75973 Hartree
40	-	0	4.24301 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47328
2	N	-0.88955
3	H	0.36927
4	H	0.36927
5	H	0.21845
6	H	0.18739
7	H	0.21845

Natural Atomic Orbitals

Display Range		- / 40
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999528286	-10.080795670 Hartree
2	C1 Val(2S)	1.093557611	-0.252130597 Hartree
3	C1 Ryd(3S)	0.001505433	1.141438760 Hartree
4	C1 Ryd(4S)	0.000024646	4.185468319 Hartree
5	C1 Val(2p)	1.220107416	-0.073103807 Hartree
6	C1 Ryd(3p)	0.000862795	0.623354231 Hartree
7	C1 Val(2p)	0.910590743	-0.054496094 Hartree
8	C1 Ryd(3p)	0.002143381	0.530388716 Hartree
9	C1 Val(2p)	1.238801657	-0.078656151 Hartree
10	C1 Ryd(3p)	0.000929182	0.597919880 Hartree
11	C1 Ryd(3d)	0.001656497	1.990127742 Hartree
12	C1 Ryd(3d)	0.000776390	2.068041665 Hartree
13	C1 Ryd(3d)	0.000835074	1.940767275 Hartree
14	C1 Ryd(3d)	0.001088998	2.155492436 Hartree
15	C1 Ryd(3d)	0.000871439	2.055176099 Hartree
16	N2 Cor(1S)	1.999709234	-14.162178506 Hartree
17	N2 Val(2S)	1.443150464	-0.550124640 Hartree
18	N2 Ryd(3S)	0.000377573	1.344037996 Hartree
19	N2 Ryd(4S)	0.000003834	3.720261375 Hartree
20	N2 Val(2p)	1.766222359	-0.200527656 Hartree
21	N2 Ryd(3p)	0.005120689	0.810976976 Hartree
22	N2 Val(2p)	1.302664413	-0.166508494 Hartree
23	N2 Ryd(3p)	0.002482876	0.797787591 Hartree
24	N2 Val(2p)	1.362566883	-0.161479035 Hartree
25	N2 Ryd(3p)	0.001576179	0.854452545 Hartree
26	N2 Ryd(3d)	0.001328898	1.949000153 Hartree
27	N2 Ryd(3d)	0.001983409	2.227271454 Hartree
28	N2 Ryd(3d)	0.000269371	1.971595662 Hartree
29	N2 Ryd(3d)	0.001481691	2.196292595 Hartree
30	N2 Ryd(3d)	0.000614470	2.050207880 Hartree
31	H3 Val(1S)	0.629125417	0.138149291 Hartree
32	H3 Ryd(2S)	0.001608105	0.606656224 Hartree
33	H4 Val(1S)	0.629125417	0.138149291 Hartree
34	H4 Ryd(2S)	0.001608105	0.606656224 Hartree
35	H5 Val(1S)	0.780536191	0.087866070 Hartree
36	H5 Ryd(2S)	0.001010958	0.635301221 Hartree
37	H6 Val(1S)	0.810694161	0.070999309 Hartree
38	H6 Ryd(2S)	0.001912606	0.637994799 Hartree
39	H7 Val(1S)	0.780536191	0.087866070 Hartree
40	H7 Ryd(2S)	0.001010958	0.635301221 Hartree

Natural Hybrid Orbitals

Display Range		- / 40
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(24.92%)p3.01(74.96%)d0.00(0.12%)	0.814517052	-0.064463172 Hartree
2	BD(1)N2(C1) 2s(30.73%)p2.25(69.20%)d0.00(0.07%)	1.184255938	-0.256923664 Hartree
3	BD(1)C1(H5) 1s(24.75%)p3.04(75.18%)d0.00(0.07%)	1.220965973	-0.120614698 Hartree
4	BD(1)H5(C1) 5s(100.00%)	0.780533818	0.088877209 Hartree
5	BD(1)C1(H6) 1s(25.71%)p2.89(74.22%)d0.00(0.07%)	1.213270951	-0.126461132 Hartree
6	BD(1)H6(C1) 6s(100.00%)	0.810671903	0.073940291 Hartree
7	BD(1)C1(H7) 1s(24.75%)p3.04(75.18%)d0.00(0.07%)	1.220965973	-0.120614698 Hartree
8	BD(1)H7(C1) 7s(100.00%)	0.780533818	0.088877209 Hartree
9	BD(1)N2(H3) 2s(23.67%)p3.22(76.23%)d0.00(0.10%)	1.368948736	-0.259431288 Hartree
10	BD(1)H3(N2) 3s(100.00%)	0.629120715	0.139884445 Hartree
11	BD(1)N2(H4) 2s(23.67%)p3.22(76.23%)d0.00(0.10%)	1.368948736	-0.259431288 Hartree
12	BD(1)H4(N2) 4s(100.00%)	0.629120715	0.139884445 Hartree
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999526409	-10.080621670 Hartree
14	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999709340	-14.162029649 Hartree
15	LP(1)N2 s(21.88%)p3.57(78.03%)d0.00(0.09%)	1.964289702	-0.294824774 Hartree
16	RY*(1)C1 s(5.84%)p2.99(17.43%)d13.15(76.73%)	0.001527593	1.756385768 Hartree
17	RY*(2)C1 s(0.00%)p1.00(51.59%)d0.94(48.41%)	0.001234220	1.319305754 Hartree
18	RY*(3)C1 s(0.83%)p99.99(85.03%)d17.05(14.14%)	0.001158778	0.850083864 Hartree
19	RY*(4)C1 s(23.40%)p2.83(66.21%)d0.44(10.39%)	0.000112437	0.810954844 Hartree
20	RY*(5)C1 s(71.76%)p0.38(27.57%)d0.01(0.67%)	0.000000086	1.025169247 Hartree
21	RY*(6)C1 s(97.57%)p0.02(1.78%)d0.01(0.66%)	0.000000012	4.111684156 Hartree
22	RY*(7)C1 s(0.00%)p1.00(3.96%)d24.25(96.04%)	-0.000000000	1.969306484 Hartree
23	RY*(8)C1 s(0.00%)p1.00(44.54%)d1.25(55.46%)	0.000000000	1.314571969 Hartree
24	RY*(9)C1 s(0.46%)p4.27(1.97%)d99.99(97.56%)	0.000000066	2.144320982 Hartree
25	RY*(10)C1 s(0.01%)p29.32(0.38%)d99.99(99.61%)	0.000000000	1.959985105 Hartree
26	RY*(1)N2 s(5.44%)p16.00(87.00%)d1.39(7.56%)	0.002274145	0.864270910 Hartree
27	RY*(2)N2 s(0.00%)p1.00(67.90%)d0.47(32.10%)	0.000904112	1.328551765 Hartree
28	RY*(3)N2 s(0.68%)p99.99(95.03%)d6.31(4.29%)	0.000108087	0.854636535 Hartree
29	RY*(4)N2 s(86.77%)p0.09(7.67%)d0.06(5.56%)	0.000109552	1.377749429 Hartree
30	RY*(5)N2 s(99.46%)p0.01(0.53%)d0.00(0.01%)	0.000000018	3.686031260 Hartree
31	RY*(6)N2 s(5.34%)p1.50(8.03%)d16.21(86.62%)	0.000000561	1.861488388 Hartree
32	RY*(7)N2 s(0.00%)p1.00(4.95%)d19.19(95.05%)	0.000000000	2.103293124 Hartree
33	RY*(8)N2 s(0.00%)p1.00(27.29%)d2.66(72.71%)	0.000000000	1.616619465 Hartree
34	RY*(9)N2 s(1.49%)p0.71(1.05%)d65.55(97.46%)	0.000002165	2.217136800 Hartree
35	RY*(10)N2 s(0.86%)p0.99(0.86%)d99.99(98.28%)	0.000001249	2.003928882 Hartree
36	RY*(1)H3 s(100.00%)	0.001612807	0.604921071 Hartree
37	RY*(1)H4 s(100.00%)	0.001612807	0.604921071 Hartree
38	RY*(1)H5 s(100.00%)	0.001013331	0.634290082 Hartree
39	RY*(1)H6 s(100.00%)	0.001934863	0.635053816 Hartree
40	RY*(1)H7 s(100.00%)	0.001013331	0.634290082 Hartree

Natural Bond Orbitals

Display Range		- / 40
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	760, 761	1.998662999	-0.690560961 Hartree
2	BD(1)C1-H5	762, 763	1.991053504	-0.493285535 Hartree
3	BD(1)C1-H6	764, 765	1.998173730	-0.496809453 Hartree
4	BD(1)C1-H7	766, 767	1.991053505	-0.493285535 Hartree
5	BD(1)N2-H3	768, 769	1.991241420	-0.595139995 Hartree
6	BD(1)N2-H4	770, 771	1.991241420	-0.595139995 Hartree
7	CR(1)C1	772	1.999526409	-10.080621670 Hartree
8	CR(1)N2	773	1.999709340	-14.162029649 Hartree
9	LP(1)N2	774	1.964289702	-0.294824774 Hartree
10	RY*(1)C1	775	0.001527593	1.756385768 Hartree
11	RY*(2)C1	776	0.001234220	1.319305754 Hartree
12	RY*(3)C1	777	0.001158778	0.850083864 Hartree
13	RY*(4)C1	778	0.000112437	0.810954844 Hartree
14	RY*(5)C1	779	0.000000086	1.025169247 Hartree
15	RY*(6)C1	780	0.000000012	4.111684156 Hartree
16	RY*(7)C1	781	-0.000000000	1.969306484 Hartree
17	RY*(8)C1	782	0.000000000	1.314571969 Hartree
18	RY*(9)C1	783	0.000000066	2.144320982 Hartree
19	RY*(10)C1	784	0.000000000	1.959985105 Hartree
20	RY*(1)N2	785	0.002274145	0.864270910 Hartree
21	RY*(2)N2	786	0.000904112	1.328551765 Hartree
22	RY*(3)N2	787	0.000108087	0.854636535 Hartree
23	RY*(4)N2	788	0.000109552	1.377749429 Hartree
24	RY*(5)N2	789	0.000000018	3.686031260 Hartree
25	RY*(6)N2	790	0.000000561	1.861488388 Hartree
26	RY*(7)N2	791	0.000000000	2.103293124 Hartree
27	RY*(8)N2	792	0.000000000	1.616619465 Hartree
28	RY*(9)N2	793	0.000002165	2.217136800 Hartree
29	RY*(10)N2	794	0.000001249	2.003928882 Hartree
30	RY*(1)H3	795	0.001612807	0.604921071 Hartree
31	RY*(1)H4	796	0.001612807	0.604921071 Hartree
32	RY*(1)H5	797	0.001013331	0.634290082 Hartree
33	RY*(1)H6	798	0.001934863	0.635053816 Hartree
34	RY*(1)H7	799	0.001013331	0.634290082 Hartree
35	BD*(1)C1-N2		0.000109991	0.369174125 Hartree
36	BD*(1)C1-H5		0.010446287	0.461548045 Hartree
37	BD*(1)C1-H6		0.025769124	0.444288613 Hartree
38	BD*(1)C1-H7		0.010446287	0.461548045 Hartree
39	BD*(1)N2-H3		0.006828031	0.475593152 Hartree
40	BD*(1)N2-H4		0.006828031	0.475593152 Hartree

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