WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	CN2O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-222.602639873 Hartree
Dipole Moment	1.7756 Debye
Server	default (2753890)
CPU time	7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16783 Hartree
2	-	2	-14.51539 Hartree
3	-	2	-14.50205 Hartree
4	-	2	-10.36452 Hartree
5	-	2	-1.16332 Hartree
6	-	2	-1.02011 Hartree
7	-	2	-0.80335 Hartree
8	-	2	-0.56062 Hartree
9	-	2	-0.52721 Hartree
10	-	2	-0.48965 Hartree
11	-	2	-0.45463 Hartree
12	-	2	-0.40824 Hartree
13	-	2	-0.33023 Hartree
14	-	2	-0.29134 Hartree
15	-	0	-0.22203 Hartree
16	-	0	-0.06141 Hartree
17	-	0	0.00847 Hartree
18	-	0	0.07076 Hartree
19	-	0	0.30086 Hartree
20	-	0	0.36275 Hartree
21	-	0	0.48465 Hartree
22	-	0	0.49286 Hartree
23	-	0	0.53948 Hartree
24	-	0	0.58578 Hartree
25	-	0	0.62185 Hartree
26	-	0	0.67107 Hartree
27	-	0	0.67180 Hartree
28	-	0	0.67428 Hartree
29	-	0	0.70831 Hartree
30	-	0	0.79264 Hartree
31	-	0	0.90149 Hartree
32	-	0	0.97969 Hartree
33	-	0	0.99683 Hartree
34	-	0	1.12210 Hartree
35	-	0	1.22289 Hartree
36	-	0	1.22962 Hartree
37	-	0	1.36122 Hartree
38	-	0	1.40006 Hartree
39	-	0	1.50253 Hartree
40	-	0	1.55348 Hartree
41	-	0	1.74698 Hartree
42	-	0	1.78498 Hartree
43	-	0	1.78933 Hartree
44	-	0	1.85937 Hartree
45	-	0	1.92106 Hartree
46	-	0	1.95748 Hartree
47	-	0	1.99468 Hartree
48	-	0	2.15494 Hartree
49	-	0	2.23901 Hartree
50	-	0	2.40653 Hartree
51	-	0	2.53584 Hartree
52	-	0	2.62708 Hartree
53	-	0	2.66823 Hartree
54	-	0	2.73292 Hartree
55	-	0	2.92845 Hartree
56	-	0	3.03272 Hartree
57	-	0	3.45364 Hartree
58	-	0	3.71171 Hartree
59	-	0	4.11010 Hartree
60	-	0	4.40532 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.58284
2	N	0.03179
3	N	-0.05851
4	O	-0.55612

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999158209	-10.245183580 Hartree
2	C1 Val(2S)	0.781586879	-0.200432422 Hartree
3	C1 Ryd(3S)	0.008110329	1.095924673 Hartree
4	C1 Ryd(4S)	0.001089096	2.801869266 Hartree
5	C1 Val(2p)	0.860986089	-0.088038882 Hartree
6	C1 Ryd(3p)	0.015092963	0.600625287 Hartree
7	C1 Val(2p)	0.862328984	-0.097700073 Hartree
8	C1 Ryd(3p)	0.014990063	0.550848049 Hartree
9	C1 Val(2p)	0.856839205	-0.187696382 Hartree
10	C1 Ryd(3p)	0.002828478	0.504436561 Hartree
11	C1 Ryd(3d)	0.003019644	2.572032476 Hartree
12	C1 Ryd(3d)	0.003466391	1.922056059 Hartree
13	C1 Ryd(3d)	0.002379398	2.178539628 Hartree
14	C1 Ryd(3d)	0.004827028	2.570495518 Hartree
15	C1 Ryd(3d)	0.000456624	2.313369937 Hartree
16	N2 Cor(1S)	1.999552174	-14.269002762 Hartree
17	N2 Val(2S)	1.650353646	-0.766329119 Hartree
18	N2 Ryd(3S)	0.002210294	1.637277621 Hartree
19	N2 Ryd(4S)	0.000145765	3.511730325 Hartree
20	N2 Val(2p)	1.002259122	-0.265910209 Hartree
21	N2 Ryd(3p)	0.003598775	0.735366816 Hartree
22	N2 Val(2p)	1.520311267	-0.309671002 Hartree
23	N2 Ryd(3p)	0.001575582	0.696783247 Hartree
24	N2 Val(2p)	0.764168716	-0.276261541 Hartree
25	N2 Ryd(3p)	0.000599188	0.662793504 Hartree
26	N2 Ryd(3d)	0.007278246	1.792435659 Hartree
27	N2 Ryd(3d)	0.001870350	1.625101115 Hartree
28	N2 Ryd(3d)	0.004559810	1.677208704 Hartree
29	N2 Ryd(3d)	0.006694972	2.130353725 Hartree
30	N2 Ryd(3d)	0.003035573	1.895168166 Hartree
31	N3 Cor(1S)	1.999746374	-14.355562310 Hartree
32	N3 Val(2S)	1.759852129	-0.785745674 Hartree
33	N3 Ryd(3S)	0.003082751	1.387416320 Hartree
34	N3 Ryd(4S)	0.000058719	3.511655699 Hartree
35	N3 Val(2p)	1.203601584	-0.281819471 Hartree
36	N3 Ryd(3p)	0.001579645	0.671938562 Hartree
37	N3 Val(2p)	1.202427607	-0.275874535 Hartree
38	N3 Ryd(3p)	0.001121392	0.715209446 Hartree
39	N3 Val(2p)	0.877985108	-0.286809051 Hartree
40	N3 Ryd(3p)	0.001369678	0.670748553 Hartree
41	N3 Ryd(3d)	0.002839592	2.266237548 Hartree
42	N3 Ryd(3d)	0.002945984	1.826434089 Hartree
43	N3 Ryd(3d)	0.000002812	1.711538945 Hartree
44	N3 Ryd(3d)	0.001316173	2.148779468 Hartree
45	N3 Ryd(3d)	0.000581265	2.022850635 Hartree
46	O4 Cor(1S)	1.999857179	-18.938095624 Hartree
47	O4 Val(2S)	1.754215800	-0.908769119 Hartree
48	O4 Ryd(3S)	0.000607481	1.721032388 Hartree
49	O4 Ryd(4S)	0.000038648	3.788339308 Hartree
50	O4 Val(2p)	1.516404306	-0.283121988 Hartree
51	O4 Ryd(3p)	0.000813147	1.084238287 Hartree
52	O4 Val(2p)	1.798881470	-0.284856447 Hartree
53	O4 Ryd(3p)	0.000831225	1.083887006 Hartree
54	O4 Val(2p)	1.477403980	-0.264519258 Hartree
55	O4 Ryd(3p)	0.000885708	0.994311828 Hartree
56	O4 Ryd(3d)	0.001068731	2.624419856 Hartree
57	O4 Ryd(3d)	0.001693557	1.968565070 Hartree
58	O4 Ryd(3d)	0.001001637	1.895858967 Hartree
59	O4 Ryd(3d)	0.002201045	2.143169708 Hartree
60	O4 Ryd(3d)	0.000212415	2.094265596 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(29.38%)p2.40(70.52%)d0.00(0.11%)	0.810968908	-0.042818112 Hartree
2	BD(1)N2(C1) 2s(38.13%)p1.61(61.40%)d0.01(0.48%)	1.231756358	-0.391993075 Hartree
3	BD(1)C1(N3) 1s(31.95%)p2.12(67.89%)d0.00(0.15%)	0.890508379	-0.196659064 Hartree
4	BD(1)N3(C1) 3s(20.95%)p3.77(78.91%)d0.01(0.14%)	1.195166023	-0.335879211 Hartree
5	BD(1)C1(O4) 1s(38.63%)p1.59(61.28%)d0.00(0.10%)	0.807056239	-0.111115910 Hartree
6	BD(1)O4(C1) 4s(29.30%)p2.41(70.62%)d0.00(0.08%)	1.242050896	-0.424796395 Hartree
7	BD(2)C1(O4) 1s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.854698521	-0.186607525 Hartree
8	BD(2)O4(C1) 4s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.480014337	-0.264356244 Hartree
9	BD(1)N2(N3) 2s(2.59%)p37.34(96.55%)d0.33(0.86%)	0.973001991	-0.270885683 Hartree
10	BD(1)N3(N2) 3s(3.69%)p26.06(96.10%)d0.06(0.21%)	0.989552410	-0.280537340 Hartree
11	BD(2)N2(N3) 2s(0.00%)p1.00(99.18%)d0.01(0.82%)	0.770232564	-0.275228015 Hartree
12	BD(2)N3(N2) 3s(0.00%)p1.00(99.65%)d0.00(0.35%)	0.881023676	-0.285847393 Hartree
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999165255	-10.245343104 Hartree
14	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999556071	-14.270199050 Hartree
15	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999748302	-14.356643987 Hartree
16	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999855947	-18.939330726 Hartree
17	LP(1)N2 s(59.31%)p0.68(40.60%)d0.00(0.08%)	1.986750745	-0.664211170 Hartree
18	LP(1)N3 s(75.48%)p0.32(24.51%)d0.00(0.01%)	1.987560033	-0.715451954 Hartree
19	LP(1)O4 s(63.35%)p0.58(36.64%)d0.00(0.01%)	1.979881596	-0.722896427 Hartree
20	LP(2)O4 s(7.37%)p12.56(92.53%)d0.01(0.11%)	1.851720451	-0.323240217 Hartree
21	RY*(1)C1 s(7.33%)p11.99(87.91%)d0.65(4.76%)	0.017558720	0.756206202 Hartree
22	RY*(2)C1 s(2.40%)p36.15(86.75%)d4.52(10.85%)	0.014330417	0.857586808 Hartree
23	RY*(3)C1 s(0.00%)p1.00(21.73%)d3.60(78.27%)	0.010814951	1.722042419 Hartree
24	RY*(4)C1 s(68.15%)p0.14(9.36%)d0.33(22.50%)	0.007581113	1.301991211 Hartree
25	RY*(5)C1 s(13.07%)p0.60(7.81%)d6.05(79.12%)	0.003555931	2.502660436 Hartree
26	RY*(6)C1 s(58.49%)p0.12(7.08%)d0.59(34.43%)	0.000902528	3.025794763 Hartree
27	RY*(7)C1 s(44.70%)p0.03(1.40%)d1.21(53.90%)	0.000012262	1.819844298 Hartree
28	RY*(8)C1 s(0.00%)p1.00(9.10%)d9.99(90.90%)	0.000000000	1.941473768 Hartree
29	RY*(9)C1 s(0.00%)p1.00(69.52%)d0.44(30.48%)	-0.000000000	0.940427203 Hartree
30	RY*(10)C1 s(5.90%)p0.00(0.01%)d15.93(94.08%)	0.000006154	2.205662722 Hartree
31	RY*(1)N2 s(8.29%)p10.30(85.42%)d0.76(6.29%)	0.003583620	0.809410336 Hartree
32	RY*(2)N2 s(64.29%)p0.06(3.71%)d0.50(32.00%)	0.001361070	1.793418585 Hartree
33	RY*(3)N2 s(0.00%)p1.00(66.18%)d0.51(33.82%)	0.000965500	0.993022432 Hartree
34	RY*(4)N2 s(0.65%)p99.99(79.68%)d30.38(19.67%)	0.000852938	0.967334399 Hartree
35	RY*(5)N2 s(61.06%)p0.07(4.15%)d0.57(34.79%)	0.000094449	2.539712537 Hartree
36	RY*(6)N2 s(2.55%)p3.17(8.06%)d35.11(89.39%)	0.000051369	1.804948772 Hartree
37	RY*(7)N2 s(0.00%)p1.00(32.35%)d2.09(67.65%)	0.000000000	1.294011085 Hartree
38	RY*(8)N2 s(0.00%)p1.00(2.29%)d42.73(97.71%)	-0.000000000	1.677036280 Hartree
39	RY*(9)N2 s(42.14%)p0.28(12.01%)d1.09(45.85%)	0.000003183	2.022339853 Hartree
40	RY*(10)N2 s(20.99%)p0.40(8.42%)d3.36(70.58%)	0.000003622	2.448326961 Hartree
41	RY*(1)N3 s(49.93%)p0.83(41.37%)d0.17(8.70%)	0.003309720	1.129756353 Hartree
42	RY*(2)N3 s(0.00%)p1.00(90.09%)d0.11(9.91%)	0.001279907	0.752866340 Hartree
43	RY*(3)N3 s(38.46%)p1.49(57.13%)d0.11(4.41%)	0.000512306	0.998209774 Hartree
44	RY*(4)N3 s(6.74%)p10.65(71.75%)d3.19(21.52%)	0.000208153	1.224732892 Hartree
45	RY*(5)N3 s(5.35%)p2.97(15.88%)d14.71(78.76%)	0.000133442	1.943030169 Hartree
46	RY*(6)N3 s(98.16%)p0.01(0.92%)d0.01(0.92%)	0.000005946	3.440431665 Hartree
47	RY*(7)N3 s(0.00%)p1.00(10.25%)d8.75(89.75%)	0.000000000	1.743386598 Hartree
48	RY*(8)N3 s(0.00%)p0.00(0.01%)d1.00(99.99%)	-0.000000000	1.711506993 Hartree
49	RY*(9)N3 s(0.65%)p20.41(13.19%)d99.99(86.17%)	0.000005736	1.972483672 Hartree
50	RY*(10)N3 s(0.60%)p0.42(0.25%)d99.99(99.15%)	0.000005160	2.004953656 Hartree
51	RY*(1)O4 s(5.28%)p17.61(93.02%)d0.32(1.70%)	0.001245868	1.078377555 Hartree
52	RY*(2)O4 s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.000970545	1.000894660 Hartree
53	RY*(3)O4 s(35.20%)p0.79(27.97%)d1.05(36.83%)	0.000238074	2.123903720 Hartree
54	RY*(4)O4 s(11.51%)p4.58(52.75%)d3.11(35.74%)	0.000099558	1.991950716 Hartree
55	RY*(5)O4 s(36.90%)p0.34(12.53%)d1.37(50.57%)	0.000032346	2.190721188 Hartree
56	RY*(6)O4 s(39.22%)p0.32(12.37%)d1.23(48.42%)	0.000002250	1.793902358 Hartree
57	RY*(7)O4 s(0.00%)p1.00(0.44%)d99.99(99.56%)	-0.000000000	1.960513380 Hartree
58	RY*(8)O4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	-0.000000000	1.897164812 Hartree
59	RY*(9)O4 s(71.47%)p0.01(0.79%)d0.39(27.73%)	0.000001516	3.336194700 Hartree
60	RY*(10)O4 s(0.41%)p1.92(0.79%)d99.99(98.80%)	0.000002947	2.019722497 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	3764, 3765	1.986786183	-1.054102340 Hartree
2	BD(1)C1-N3	3766, 3767	1.984357178	-0.804580370 Hartree
3	BD(1)C1-O4	3768, 3769	1.996938892	-0.976533634 Hartree
4	BD(2)C1-O4	3770, 3771	1.909025507	-0.389038211 Hartree
5	BD(1)N2-N3	3772, 3773	1.935919454	-0.516564127 Hartree
6	BD(2)N2-N3	3774, 3775	1.562527154	-0.347542919 Hartree
7	CR(1)C1	3776	1.999165255	-10.245343104 Hartree
8	CR(1)N2	3777	1.999556071	-14.270199050 Hartree
9	CR(1)N3	3778	1.999748302	-14.356643987 Hartree
10	CR(1)O4	3779	1.999855947	-18.939330726 Hartree
11	LP(1)N2	3780	1.986750745	-0.664211170 Hartree
12	LP(1)N3	3781	1.987560033	-0.715451954 Hartree
13	LP(1)O4	3782	1.979881596	-0.722896427 Hartree
14	LP(2)O4	3783	1.851720451	-0.323240217 Hartree
15	RY*(1)C1	3784	0.017558720	0.756206202 Hartree
16	RY*(2)C1	3785	0.014330417	0.857586808 Hartree
17	RY*(3)C1	3786	0.010814951	1.722042419 Hartree
18	RY*(4)C1	3787	0.007581113	1.301991211 Hartree
19	RY*(5)C1	3788	0.003555931	2.502660436 Hartree
20	RY*(6)C1	3789	0.000902528	3.025794763 Hartree
21	RY*(7)C1	3790	0.000012262	1.819844298 Hartree
22	RY*(8)C1	3791	-0.000000000	1.941473768 Hartree
23	RY*(9)C1	3792	-0.000000000	0.940427203 Hartree
24	RY*(10)C1	3793	0.000006154	2.205662722 Hartree
25	RY*(1)N2	3794	0.003583620	0.809410336 Hartree
26	RY*(2)N2	3795	0.001361070	1.793418585 Hartree
27	RY*(3)N2	3796	0.000965500	0.993022432 Hartree
28	RY*(4)N2	3797	0.000852938	0.967334399 Hartree
29	RY*(5)N2	3798	0.000094449	2.539712537 Hartree
30	RY*(6)N2	3799	0.000051369	1.804948772 Hartree
31	RY*(7)N2	3800	-0.000000000	1.294011085 Hartree
32	RY*(8)N2	3801	-0.000000000	1.677036280 Hartree
33	RY*(9)N2	3802	0.000003183	2.022339853 Hartree
34	RY*(10)N2	3803	0.000003622	2.448326961 Hartree
35	RY*(1)N3	3804	0.003309720	1.129756353 Hartree
36	RY*(2)N3	3805	0.001279907	0.752866340 Hartree
37	RY*(3)N3	3806	0.000512306	0.998209774 Hartree
38	RY*(4)N3	3807	0.000208153	1.224732892 Hartree
39	RY*(5)N3	3808	0.000133442	1.943030169 Hartree
40	RY*(6)N3	3809	0.000005946	3.440431665 Hartree
41	RY*(7)N3	3810	-0.000000000	1.743386598 Hartree
42	RY*(8)N3	3811	-0.000000000	1.711506993 Hartree
43	RY*(9)N3	3812	0.000005736	1.972483672 Hartree
44	RY*(10)N3	3813	0.000005160	2.004953656 Hartree
45	RY*(1)O4	3814	0.001245868	1.078377555 Hartree
46	RY*(2)O4	3815	0.000970545	1.000894660 Hartree
47	RY*(3)O4	3816	0.000238074	2.123903720 Hartree
48	RY*(4)O4	3817	0.000099558	1.991950716 Hartree
49	RY*(5)O4	3818	0.000032346	2.190721188 Hartree
50	RY*(6)O4	3819	0.000002250	1.793902358 Hartree
51	RY*(7)O4	3820	-0.000000000	1.960513380 Hartree
52	RY*(8)O4	3821	-0.000000000	1.897164812 Hartree
53	RY*(9)O4	3822	0.000001516	3.336194700 Hartree
54	RY*(10)O4	3823	0.000002947	2.019722497 Hartree
55	BD*(1)C1-N2		0.055939083	0.619291154 Hartree
56	BD*(1)C1-N3		0.101317222	0.272042096 Hartree
57	BD*(1)C1-O4		0.052168242	0.440621329 Hartree
58	BD*(2)C1-O4		0.425687350	-0.061925559 Hartree
59	BD*(1)N2-N3		0.026634946	-0.034858896 Hartree
60	BD*(2)N2-N3		0.088729086	-0.213532489 Hartree

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