WebMO Job Sumary

Route

#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity

Stoichiometry

CH₄N₂O

Symmetry

C2

Basis

6-31G(d)

RB3LYP Energy

-225.260450773 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	11.0752464	0.36943045445
b	10.3081969	0.34384443721
c	5.3934716	0.17990684742

Dipole Moment

3.4921 Debye

Partial Charges

Atom	Symbol	Charge
1	C	0.657480
2	N	-0.743315
3	H	0.339920
4	H	0.324772
5	N	-0.743315
6	H	0.339920
7	H	0.324772
8	O	-0.500235

Molecular Orbitals

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.10274 Hartree
2	-	2	-14.34912 Hartree
3	-	2	-14.34911 Hartree
4	-	2	-10.30864 Hartree
5	-	2	-1.03624 Hartree
6	-	2	-0.91471 Hartree
7	-	2	-0.87608 Hartree
8	-	2	-0.60508 Hartree
9	-	2	-0.54149 Hartree
10	-	2	-0.53046 Hartree
11	-	2	-0.46034 Hartree
12	-	2	-0.41575 Hartree
13	-	2	-0.40623 Hartree
14	-	2	-0.27459 Hartree
15	-	2	-0.27338 Hartree
16	-	2	-0.25007 Hartree
17	-	0	0.05149 Hartree
18	-	0	0.06277 Hartree
19	-	0	0.12164 Hartree
20	-	0	0.12738 Hartree
21	-	0	0.14955 Hartree
22	-	0	0.25445 Hartree
23	-	0	0.33414 Hartree
24	-	0	0.38608 Hartree
25	-	0	0.56491 Hartree
26	-	0	0.59859 Hartree
27	-	0	0.60885 Hartree
28	-	0	0.65165 Hartree
29	-	0	0.68848 Hartree
30	-	0	0.69607 Hartree
31	-	0	0.73535 Hartree
32	-	0	0.81411 Hartree
33	-	0	0.81590 Hartree
34	-	0	0.87793 Hartree
35	-	0	0.88295 Hartree
36	-	0	0.89333 Hartree
37	-	0	0.91752 Hartree
38	-	0	1.00137 Hartree
39	-	0	1.04644 Hartree
40	-	0	1.05386 Hartree
41	-	0	1.09152 Hartree
42	-	0	1.20950 Hartree
43	-	0	1.34807 Hartree
44	-	0	1.40831 Hartree
45	-	0	1.41536 Hartree
46	-	0	1.60653 Hartree
47	-	0	1.73683 Hartree
48	-	0	1.77713 Hartree
49	-	0	1.80763 Hartree
50	-	0	1.84442 Hartree
51	-	0	1.85837 Hartree
52	-	0	1.97830 Hartree
53	-	0	2.02323 Hartree
54	-	0	2.19745 Hartree
55	-	0	2.20474 Hartree
56	-	0	2.24151 Hartree
57	-	0	2.33908 Hartree
58	-	0	2.51153 Hartree
59	-	0	2.53847 Hartree
60	-	0	2.57335 Hartree
61	-	0	2.67726 Hartree
62	-	0	2.86835 Hartree
63	-	0	2.98825 Hartree
64	-	0	3.06840 Hartree
65	-	0	3.77036 Hartree
66	-	0	3.82029 Hartree
67	-	0	4.04594 Hartree
68	-	0	4.33137 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.80911
2	N	-0.89830
3	H	0.41543
4	H	0.39956
5	N	-0.89830
6	H	0.41543
7	H	0.39956
8	O	-0.64250

Natural Atomic Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999524579	-10.189473536 Hartree
2	C1 Val(2s)	0.730998905	-0.119427774 Hartree
3	C1 Ryd(3s)	0.002265479	2.042983523 Hartree
4	C1 Ryd(4s)	0.000236210	2.395900942 Hartree
5	C1 Val(2p)	0.815535479	-0.107731113 Hartree
6	C1 Ryd(3p)	0.002322021	0.583458718 Hartree
7	C1 Val(2p)	0.832620327	-0.017599281 Hartree
8	C1 Ryd(3p)	0.009074367	0.666747790 Hartree
9	C1 Val(2p)	0.768212676	0.024806412 Hartree
10	C1 Ryd(3p)	0.018615995	0.688537749 Hartree
11	C1 Ryd(3d)	0.001678095	1.954142543 Hartree
12	C1 Ryd(3d)	0.003151330	2.143184551 Hartree
13	C1 Ryd(3d)	0.004502125	2.592454842 Hartree
14	C1 Ryd(3d)	0.000651462	2.294187941 Hartree
15	C1 Ryd(3d)	0.001503205	2.508322474 Hartree
16	N2 Cor(1s)	1.999506483	-14.199996748 Hartree
17	N2 Val(2s)	1.389172088	-0.572472045 Hartree
18	N2 Ryd(3s)	0.000780829	1.427311961 Hartree
19	N2 Ryd(4s)	0.000040137	3.743818746 Hartree
20	N2 Val(2p)	1.742467548	-0.247284011 Hartree
21	N2 Ryd(3p)	0.002571687	0.768562604 Hartree
22	N2 Val(2p)	1.351576952	-0.221302873 Hartree
23	N2 Ryd(3p)	0.001765592	0.867256576 Hartree
24	N2 Val(2p)	1.402767081	-0.218189009 Hartree
25	N2 Ryd(3p)	0.001542472	0.987318219 Hartree
26	N2 Ryd(3d)	0.001002098	1.841339349 Hartree
27	N2 Ryd(3d)	0.001856425	2.042899924 Hartree
28	N2 Ryd(3d)	0.001311592	2.309860317 Hartree
29	N2 Ryd(3d)	0.001409789	2.126570489 Hartree
30	N2 Ryd(3d)	0.000524698	1.992448163 Hartree
31	H3 Val(1s)	0.582608553	0.139199076 Hartree
32	H3 Ryd(2s)	0.001959314	0.598201091 Hartree
33	H4 Val(1s)	0.598956516	0.118200216 Hartree
34	H4 Ryd(2s)	0.001481772	0.583748722 Hartree
35	N5 Cor(1s)	1.999506483	-14.199996748 Hartree
36	N5 Val(2s)	1.389172088	-0.572472045 Hartree
37	N5 Ryd(3s)	0.000780829	1.427311961 Hartree
38	N5 Ryd(4s)	0.000040137	3.743818746 Hartree
39	N5 Val(2p)	1.742467548	-0.247284011 Hartree
40	N5 Ryd(3p)	0.002571687	0.768562604 Hartree
41	N5 Val(2p)	1.351576952	-0.221302873 Hartree
42	N5 Ryd(3p)	0.001765592	0.867256576 Hartree
43	N5 Val(2p)	1.402767081	-0.218189009 Hartree
44	N5 Ryd(3p)	0.001542472	0.987318219 Hartree
45	N5 Ryd(3d)	0.001002098	1.841339349 Hartree
46	N5 Ryd(3d)	0.001856425	2.042899924 Hartree
47	N5 Ryd(3d)	0.001311592	2.309860317 Hartree
48	N5 Ryd(3d)	0.001409789	2.126570489 Hartree
49	N5 Ryd(3d)	0.000524698	1.992448163 Hartree
50	H6 Val(1s)	0.582608553	0.139199076 Hartree
51	H6 Ryd(2s)	0.001959314	0.598201091 Hartree
52	H7 Val(1s)	0.598956516	0.118200216 Hartree
53	H7 Ryd(2s)	0.001481772	0.583748722 Hartree
54	O8 Cor(1s)	1.999795660	-18.839669499 Hartree
55	O8 Val(2s)	1.701901208	-0.856565767 Hartree
56	O8 Ryd(3s)	0.000451005	1.933378061 Hartree
57	O8 Ryd(4s)	0.000051700	3.606165708 Hartree
58	O8 Val(2p)	1.514095641	-0.214900500 Hartree
59	O8 Ryd(3p)	0.000735170	1.050976676 Hartree
60	O8 Val(2p)	1.841395243	-0.224301041 Hartree
61	O8 Ryd(3p)	0.001302816	1.183060400 Hartree
62	O8 Val(2p)	1.569104642	-0.272290414 Hartree
63	O8 Ryd(3p)	0.000330627	1.341290701 Hartree
64	O8 Ryd(3d)	0.000039005	1.847513398 Hartree
65	O8 Ryd(3d)	0.004089546	2.038985694 Hartree
66	O8 Ryd(3d)	0.003865126	2.171807714 Hartree
67	O8 Ryd(3d)	0.000006832	1.872767157 Hartree
68	O8 Ryd(3d)	0.005340276	2.648676957 Hartree

Natural Hybrid Orbitals

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(32.61%)p2.06(67.27%)d0.00(0.12%)	0.812554266	-0.055735145 Hartree
2	BD(1)N2(C1) 2s(35.19%)p1.84(64.70%)d0.00(0.10%)	1.256310980	-0.316773309 Hartree
3	BD(1)C1(N5) 1s(32.61%)p2.06(67.27%)d0.00(0.12%)	0.812554266	-0.055735145 Hartree
4	BD(1)N5(C1) 5s(35.19%)p1.84(64.70%)d0.00(0.10%)	1.256310980	-0.316773309 Hartree
5	BD(1)C1(O8) 1s(34.66%)p1.88(65.20%)d0.00(0.14%)	0.709747469	0.038289802 Hartree
6	BD(1)O8(C1) 8s(40.54%)p1.46(59.12%)d0.01(0.33%)	1.301533687	-0.462498832 Hartree
7	BD(2)C1(O8) 1s(0.00%)p1.00(99.71%)d0.00(0.29%)	0.815318381	-0.104955843 Hartree
8	BD(2)O8(C1) 8s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.514772015	-0.215295713 Hartree
9	BD(1)N2(H3) 2s(27.00%)p2.70(72.89%)d0.00(0.11%)	1.411114166	-0.317537460 Hartree
10	BD(1)H3(N2) 3s(100.00%)	0.582600832	0.141608727 Hartree
11	BD(1)N2(H4) 2s(26.96%)p2.70(72.92%)d0.00(0.11%)	1.396147345	-0.320615048 Hartree
12	BD(1)H4(N2) 4s(100.00%)	0.598948454	0.120589387 Hartree
13	BD(1)N5(H6) 5s(27.00%)p2.70(72.89%)d0.00(0.11%)	1.411114166	-0.317537460 Hartree
14	BD(1)H6(N5) 6s(100.00%)	0.582600832	0.141608727 Hartree
15	BD(1)N5(H7) 5s(26.96%)p2.70(72.92%)d0.00(0.11%)	1.396147345	-0.320615048 Hartree
16	BD(1)H7(N5) 7s(100.00%)	0.598948454	0.120589387 Hartree
17	CR(1)C1 s(100.00%)	1.999524484	-10.189833440 Hartree
18	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999506378	-14.200191644 Hartree
19	CR(1)N5 s(100.00%)p0.00(0.00%)	1.999506378	-14.200191644 Hartree
20	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999793789	-18.841088804 Hartree
21	LP(1)N2 s(10.73%)p8.31(89.20%)d0.01(0.07%)	1.832026438	-0.295238545 Hartree
22	LP(1)N5 s(10.73%)p8.31(89.20%)d0.01(0.07%)	1.832026438	-0.295238545 Hartree
23	LP(1)O8 s(59.44%)p0.68(40.52%)d0.00(0.05%)	1.975345063	-0.659798019 Hartree
24	LP(2)O8 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.848733855	-0.226443480 Hartree
25	RY*(1)C1 s(8.58%)p10.61(90.97%)d0.05(0.45%)	0.018587229	0.727487258 Hartree
26	RY*(2)C1 s(0.00%)p1.00(74.15%)d0.35(25.85%)	0.012510802	1.143840665 Hartree
27	RY*(3)C1 s(0.00%)p1.00(4.20%)d22.80(95.80%)	0.004475484	2.102096986 Hartree
28	RY*(4)C1 s(0.00%)p1.00(36.10%)d1.77(63.90%)	0.002079106	1.873392245 Hartree
29	RY*(5)C1 s(13.37%)p0.05(0.66%)d6.43(85.97%)	0.001986585	1.952912392 Hartree
30	RY*(6)C1 s(12.47%)p0.05(0.59%)d6.97(86.95%)	0.000958672	2.416294133 Hartree
31	RY*(7)C1 s(86.16%)p0.04(3.37%)d0.12(10.47%)	0.000342019	3.473406644 Hartree
32	RY*(8)C1 s(0.00%)p1.00(86.04%)d0.16(13.96%)	0.000157224	0.850212840 Hartree
33	RY*(9)C1 s(79.17%)p0.06(4.36%)d0.21(16.47%)	0.000089798	0.964715759 Hartree
34	RY*(10)C1 s(0.36%)p0.36(0.13%)d99.99(99.50%)	0.000006468	2.324106631 Hartree
35	RY*(1)N2 s(27.18%)p2.49(67.70%)d0.19(5.12%)	0.001496100	1.045594727 Hartree
36	RY*(2)N2 s(20.79%)p3.29(68.39%)d0.52(10.82%)	0.000866511	1.102120124 Hartree
37	RY*(3)N2 s(12.37%)p4.71(58.29%)d2.37(29.34%)	0.000596800	1.461378865 Hartree
38	RY*(4)N2 s(16.53%)p3.83(63.31%)d1.22(20.17%)	0.000137758	0.999805533 Hartree
39	RY*(5)N2 s(2.98%)p2.91(8.67%)d29.61(88.34%)	0.000039424	1.836479872 Hartree
40	RY*(6)N2 s(2.30%)p4.60(10.57%)d37.94(87.14%)	0.000015888	2.195407151 Hartree
41	RY*(7)N2 s(10.21%)p0.28(2.88%)d8.51(86.90%)	0.000020708	2.097335488 Hartree
42	RY*(8)N2 s(86.31%)p0.04(3.26%)d0.12(10.43%)	0.000002106	3.562230463 Hartree
43	RY*(9)N2 s(3.73%)p3.06(11.40%)d22.78(84.87%)	0.000002990	1.855259251 Hartree
44	RY*(10)N2 s(17.71%)p0.33(5.83%)d4.32(76.47%)	0.000011880	1.942886195 Hartree
45	RY*(1)H3 s(100.00%)	0.001967034	0.595791441 Hartree
46	RY*(1)H4 s(100.00%)	0.001489834	0.581359550 Hartree
47	RY*(1)N5 s(27.18%)p2.49(67.70%)d0.19(5.12%)	0.001496100	1.045594727 Hartree
48	RY*(2)N5 s(20.79%)p3.29(68.39%)d0.52(10.82%)	0.000866511	1.102120124 Hartree
49	RY*(3)N5 s(12.37%)p4.71(58.29%)d2.37(29.34%)	0.000596800	1.461378865 Hartree
50	RY*(4)N5 s(16.53%)p3.83(63.31%)d1.22(20.17%)	0.000137758	0.999805533 Hartree
51	RY*(5)N5 s(2.98%)p2.91(8.67%)d29.61(88.34%)	0.000039424	1.836479872 Hartree
52	RY*(6)N5 s(2.30%)p4.60(10.57%)d37.94(87.14%)	0.000015888	2.195407151 Hartree
53	RY*(7)N5 s(10.21%)p0.28(2.88%)d8.51(86.90%)	0.000020708	2.097335488 Hartree
54	RY*(8)N5 s(86.31%)p0.04(3.26%)d0.12(10.43%)	0.000002106	3.562230463 Hartree
55	RY*(9)N5 s(3.73%)p3.06(11.40%)d22.78(84.87%)	0.000002990	1.855259251 Hartree
56	RY*(10)N5 s(17.71%)p0.33(5.83%)d4.32(76.47%)	0.000011880	1.942886195 Hartree
57	RY*(1)H6 s(100.00%)	0.001967034	0.595791441 Hartree
58	RY*(1)H7 s(100.00%)	0.001489834	0.581359550 Hartree
59	RY*(1)O8 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.001351247	1.161155484 Hartree
60	RY*(2)O8 s(0.00%)p1.00(98.33%)d0.02(1.67%)	0.000608448	1.087686239 Hartree
61	RY*(3)O8 s(17.95%)p3.75(67.29%)d0.82(14.76%)	0.000197369	1.612702565 Hartree
62	RY*(4)O8 s(72.80%)p0.23(16.77%)d0.14(10.43%)	0.000087121	2.170599230 Hartree
63	RY*(5)O8 s(10.58%)p0.11(1.17%)d8.35(88.26%)	0.000043942	1.953580401 Hartree
64	RY*(6)O8 s(70.26%)p0.04(2.90%)d0.38(26.84%)	0.000010037	2.298712797 Hartree
65	RY*(7)O8 s(0.00%)p1.00(0.89%)d99.99(99.11%)	0.000016013	2.143232765 Hartree
66	RY*(8)O8 s(0.00%)p1.00(1.28%)d77.42(98.72%)	0.000001965	2.055293647 Hartree
67	RY*(9)O8 s(0.07%)p2.79(0.20%)d99.99(99.72%)	0.000001598	1.872068541 Hartree
68	RY*(10)O8 s(28.37%)p0.42(12.03%)d2.10(59.60%)	0.000008347	3.336988424 Hartree

Natural Bond Orbitals

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	1, 2	1.993863033	-0.802144936 Hartree
2	BD(1)C1-N5	3, 4	1.993863033	-0.802144936 Hartree
3	BD(1)C1-O8	5, 6	1.995357444	-1.042471680 Hartree
4	BD(2)C1-O8	7, 8	1.993057590	-0.348365790 Hartree
5	BD(1)N2-H3	9, 10	1.987093276	-0.643613340 Hartree
6	BD(1)N2-H4	11, 12	1.985141697	-0.653963259 Hartree
7	BD(1)N5-H6	13, 14	1.987093276	-0.643613340 Hartree
8	BD(1)N5-H7	15, 16	1.985141697	-0.653963259 Hartree
9	CR(1)C1	17	1.999524484	-10.189833440 Hartree
10	CR(1)N2	18	1.999506378	-14.200191644 Hartree
11	CR(1)N5	19	1.999506378	-14.200191644 Hartree
12	CR(1)O8	20	1.999793789	-18.841088804 Hartree
13	LP(1)N2	21	1.832026437	-0.295238545 Hartree
14	LP(1)N5	22	1.832026437	-0.295238545 Hartree
15	LP(1)O8	23	1.975345063	-0.659798019 Hartree
16	LP(2)O8	24	1.848733855	-0.226443480 Hartree
17	RY*(1)C1	25	0.018587229	0.727487258 Hartree
18	RY*(2)C1	26	0.012510802	1.143840665 Hartree
19	RY*(3)C1	27	0.004475484	2.102096986 Hartree
20	RY*(4)C1	28	0.002079106	1.873392245 Hartree
21	RY*(5)C1	29	0.001986585	1.952912392 Hartree
22	RY*(6)C1	30	0.000958672	2.416294133 Hartree
23	RY*(7)C1	31	0.000342019	3.473406644 Hartree
24	RY*(8)C1	32	0.000157224	0.850212840 Hartree
25	RY*(9)C1	33	0.000089798	0.964715759 Hartree
26	RY*(10)C1	34	0.000006468	2.324106631 Hartree
27	RY*(1)N2	35	0.001496100	1.045594727 Hartree
28	RY*(2)N2	36	0.000866511	1.102120124 Hartree
29	RY*(3)N2	37	0.000596800	1.461378865 Hartree
30	RY*(4)N2	38	0.000137758	0.999805533 Hartree
31	RY*(5)N2	39	0.000039424	1.836479872 Hartree
32	RY*(6)N2	40	0.000015888	2.195407151 Hartree
33	RY*(7)N2	41	0.000020708	2.097335488 Hartree
34	RY*(8)N2	42	0.000002106	3.562230463 Hartree
35	RY*(9)N2	43	0.000002990	1.855259251 Hartree
36	RY*(10)N2	44	0.000011880	1.942886195 Hartree
37	RY*(1)H3	45	0.001967034	0.595791441 Hartree
38	RY*(1)H4	46	0.001489834	0.581359550 Hartree
39	RY*(1)N5	47	0.001496100	1.045594727 Hartree
40	RY*(2)N5	48	0.000866511	1.102120124 Hartree
41	RY*(3)N5	49	0.000596800	1.461378865 Hartree
42	RY*(4)N5	50	0.000137758	0.999805533 Hartree
43	RY*(5)N5	51	0.000039424	1.836479872 Hartree
44	RY*(6)N5	52	0.000015888	2.195407151 Hartree
45	RY*(7)N5	53	0.000020708	2.097335488 Hartree
46	RY*(8)N5	54	0.000002106	3.562230463 Hartree
47	RY*(9)N5	55	0.000002990	1.855259251 Hartree
48	RY*(10)N5	56	0.000011880	1.942886195 Hartree
49	RY*(1)H6	57	0.001967034	0.595791441 Hartree
50	RY*(1)H7	58	0.001489834	0.581359550 Hartree
51	RY*(1)O8	59	0.001351247	1.161155484 Hartree
52	RY*(2)O8	60	0.000608448	1.087686239 Hartree
53	RY*(3)O8	61	0.000197369	1.612702565 Hartree
54	RY*(4)O8	62	0.000087121	2.170599230 Hartree
55	RY*(5)O8	63	0.000043942	1.953580401 Hartree
56	RY*(6)O8	64	0.000010037	2.298712797 Hartree
57	RY*(7)O8	65	0.000016013	2.143232765 Hartree
58	RY*(8)O8	66	0.000001965	2.055293647 Hartree
59	RY*(9)O8	67	0.000001598	1.872068541 Hartree
60	RY*(10)O8	68	0.000008347	3.336988424 Hartree
61	BD*(1)C1-N2		0.075002212	0.429636482 Hartree
62	BD*(1)C1-N5		0.075002212	0.429636482 Hartree
63	BD*(1)C1-O8		0.015923712	0.618262650 Hartree
64	BD*(2)C1-O8		0.337032805	0.028114235 Hartree
65	BD*(1)N2-H3		0.006621722	0.467684607 Hartree
66	BD*(1)N2-H4		0.009954101	0.453937599 Hartree
67	BD*(1)N5-H6		0.006621722	0.467684607 Hartree
68	BD*(1)N5-H7		0.009954101	0.453937599 Hartree

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.

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chem344 (475032)

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WebMO Job Summary

120189: CH4ON2 urea C2, Natural Bond Orbitals - Gaussian

Calculated Quantities