WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	CHO(1+)
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-113.520988367 Hartree
Dipole Moment	2.6026 Debye
Server	class (387040)
CPU time	66.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	0.187409
2	C	0.348887
3	H	0.463704

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.62089
2	-	2	-	-10.67907
3	-	2	-	-1.55075
4	-	2	-	-1.13582
5	-	2	-	-0.84692
6	-	2	-	-0.84692
7	-	2	-	-0.70084
8	-	0	-	-0.37308
9	-	0	-	-0.37308
10	-	0	-	-0.28346
11	-	0	-	-0.16166
12	-	0	-	-0.12062
13	-	0	-	-0.12062
14	-	0	-	-0.08746
15	-	0	-	-0.01524
16	-	0	-	-0.01524
17	-	0	-	0.00434
18	-	0	-	0.04694
19	-	0	-	0.12104
20	-	0	-	0.18525
21	-	0	-	0.27168
22	-	0	-	0.27168
23	-	0	-	0.34196
24	-	0	-	0.34196
25	-	0	-	0.37558
26	-	0	-	0.49381
27	-	0	-	0.49381
28	-	0	-	0.67505
29	-	0	-	0.68234
30	-	0	-	0.68234
31	-	0	-	0.86829
32	-	0	-	1.02853
33	-	0	-	1.05503
34	-	0	-	1.1414
35	-	0	-	1.1414
36	-	0	-	1.20369
37	-	0	-	1.20369
38	-	0	-	1.52221
39	-	0	-	1.7233
40	-	0	-	1.7233
41	-	0	-	2.22564
42	-	0	-	2.3634
43	-	0	-	2.3634
44	-	0	-	2.8465
45	-	0	-	2.8465
46	-	0	-	2.86338
47	-	0	-	3.13233
48	-	0	-	3.13233
49	-	0	-	3.18606
50	-	0	-	3.81169
51	-	0	-	4.55321
52	-	0	-	4.55321
53	-	0	-	5.60447
54	-	0	-	6.26034
55	-	0	-	6.26034
56	-	0	-	6.62666
57	-	0	-	6.62666
58	-	0	-	7.25982
59	-	0	-	23.62195
60	-	0	-	49.44244
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.59989
2	C	0.92586
3	H	0.67403

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999606812	-	-19.434978227
2	O1 Val(2S)	1.591480266	-	-1.339584491
3	O1 Ryd(3S)	0.002140923	-	0.627441477
4	O1 Ryd(4S)	0.000009321	-	0.765474286
5	O1 Ryd(5S)	0.000000609	-	49.238855043
6	O1 Val(2p)	1.697514208	-	-0.767363702
7	O1 Ryd(3p)	0.000021258	-	0.587999999
8	O1 Ryd(4p)	0.000011297	-	1.096647960
9	O1 Ryd(5p)	0.000000015	-	3.460275489
10	O1 Val(2p)	1.697514208	-	-0.767363702
11	O1 Ryd(3p)	0.000021258	-	0.587999999
12	O1 Ryd(4p)	0.000011297	-	1.096647960
13	O1 Ryd(5p)	0.000000015	-	3.460275489
14	O1 Val(2p)	1.605884089	-	-0.866020914
15	O1 Ryd(3p)	0.001587150	-	0.987169831
16	O1 Ryd(4p)	0.000075567	-	1.120542137
17	O1 Ryd(5p)	0.000005341	-	4.420372797
18	O1 Ryd(3d)	0.000000000	-	1.392176050
19	O1 Ryd(4d)	0.000000000	-	5.939936157
20	O1 Ryd(3d)	0.001406573	-	1.687167665
21	O1 Ryd(4d)	0.000015405	-	6.451826946
22	O1 Ryd(3d)	0.001406573	-	1.687167665
23	O1 Ryd(4d)	0.000015405	-	6.451826946
24	O1 Ryd(3d)	-0.000000000	-	1.392176049
25	O1 Ryd(4d)	-0.000000000	-	5.939936164
26	O1 Ryd(3d)	0.001041656	-	3.332139840
27	O1 Ryd(4d)	0.000117299	-	7.147427479
28	C2 Cor(1S)	1.999810123	-	-10.545934061
29	C2 Val(2S)	1.699581598	-	-0.775755485
30	C2 Ryd(3S)	0.012566460	-	0.507251137
31	C2 Ryd(4S)	0.000126942	-	2.080487297
32	C2 Ryd(5S)	0.000000251	-	20.842129125
33	C2 Val(2p)	0.297542241	-	-0.410959935
34	C2 Ryd(3p)	0.000009437	-	0.637308111
35	C2 Ryd(4p)	0.000075095	-	0.748307171
36	C2 Ryd(5p)	0.000005832	-	1.132567236
37	C2 Val(2p)	0.297542241	-	-0.410959935
38	C2 Ryd(3p)	0.000009437	-	0.637308111
39	C2 Ryd(4p)	0.000075095	-	0.748307171
40	C2 Ryd(5p)	0.000005832	-	1.132567236
41	C2 Val(2p)	0.752256339	-	-0.212534378
42	C2 Ryd(4p)	0.005083634	-	0.734428467
43	C2 Ryd(3p)	0.000334524	-	0.685031344
44	C2 Ryd(5p)	0.000044335	-	1.079978882
45	C2 Ryd(4d)	0.000000000	-	1.759818382
46	C2 Ryd(3d)	0.000000000	-	1.498274592
47	C2 Ryd(4d)	0.003068454	-	1.949452059
48	C2 Ryd(3d)	0.000008561	-	1.822155745
49	C2 Ryd(4d)	0.003068454	-	1.949452059
50	C2 Ryd(3d)	0.000008561	-	1.822155745
51	C2 Ryd(4d)	-0.000000000	-	1.759818346
52	C2 Ryd(3d)	0.000000000	-	1.498274490
53	C2 Ryd(4d)	0.002847931	-	2.786617448
54	C2 Ryd(3d)	0.000072950	-	2.429922026
55	H3 Val(1S)	0.323419569	-	-0.247648564
56	H3 Ryd(3S)	0.000962122	-	1.715827498
57	H3 Ryd(2S)	0.000055967	-	0.273269679
58	H3 Ryd(2p)	0.000321622	-	1.299175023
59	H3 Ryd(2p)	0.000321622	-	1.299175023
60	H3 Ryd(2p)	0.000888222	-	2.325837829

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.698968756	-	-0.766493108
2	BD(1)C2(O1) 2s(0.00%)p1.00(98.98%)d0.01(1.02%)	0.300709621	-	-0.395392985
3	BD(2)O1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.698968756	-	-0.766493108
4	BD(2)C2(O1) 2s(0.00%)p1.00(98.98%)d0.01(1.02%)	0.300709621	-	-0.395392985
5	BD(3)O1(C2) 1s(54.04%)p0.85(45.91%)d0.00(0.05%)	1.517183971	-	-1.090372327
6	BD(3)C2(O1) 2s(20.68%)p3.81(78.83%)d0.02(0.49%)	0.481939054	-	-0.086678564
7	BD(1)O1(H3) 1s(45.99%)p1.17(53.99%)d0.00(0.02%)	1.683966587	-	-1.111056952
8	BD(1)H3(O1) 3s(99.74%)p0.00(0.26%)	0.324266132	-	-0.234406830
9	CR(1)O1 s(100.00%)p0.00(0.00%)	1.999607468	-	-19.435549312
10	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999809314	-	-10.546462570
11	LP(1)C2 s(81.07%)p0.23(18.90%)d0.00(0.03%)	1.987821762	-	-0.813764115
12	RY*(1)O1 s(9.97%)p9.00(89.75%)d0.03(0.28%)	0.001137373	-	1.206714361
13	RY*(2)O1 s(43.86%)p0.77(33.86%)d0.51(22.28%)	0.000046381	-	1.353672876
14	RY*(3)O1 s(99.88%)p0.00(0.10%)d0.00(0.02%)	0.000000000	-	49.159488475
15	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.587879023
16	RY*(5)O1 s(0.00%)p1.00(100.00%)	0.000000000	-	1.096639010
17	RY*(6)O1 s(0.00%)p1.00(100.00%)	-0.000000000	-	3.460273153
18	RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.587879023
19	RY*(8)O1 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.096639010
20	RY*(9)O1 s(0.00%)p1.00(100.00%)	-0.000000000	-	3.460273153
21	RY*(10)O1 s(43.79%)p1.27(55.68%)d0.01(0.54%)	0.000000304	-	0.584560647
22	RY*(11)O1 s(91.54%)p0.09(8.37%)d0.00(0.09%)	0.000000012	-	0.695508793
23	RY*(12)O1 s(0.65%)p99.99(99.08%)d0.42(0.27%)	0.000000240	-	4.536843215
24	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.392176050
25	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	5.939936157
26	RY*(15)O1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	-0.000000000	-	1.686473853
27	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.451782427
28	RY*(17)O1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	-0.000000000	-	1.686473853
29	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.451782427
30	RY*(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.392176049
31	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	5.939936164
32	RY*(21)O1 s(9.98%)p1.30(12.96%)d7.72(77.05%)	0.000006511	-	2.958502609
33	RY*(22)O1 s(0.31%)p0.99(0.31%)d99.99(99.38%)	0.000000186	-	7.140526872
34	RY*(1)C2 s(37.43%)p1.65(61.65%)d0.02(0.92%)	0.003059247	-	1.104357122
35	RY*(2)C2 s(28.73%)p1.99(57.12%)d0.49(14.15%)	0.000091576	-	0.994945256
36	RY*(3)C2 s(99.83%)p0.00(0.14%)d0.00(0.03%)	0.000000004	-	21.112180466
37	RY*(4)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.635837616
38	RY*(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.748090577
39	RY*(6)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.132447030
40	RY*(7)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.635837616
41	RY*(8)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.748090577
42	RY*(9)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	1.132447030
43	RY*(10)C2 s(84.52%)p0.12(9.83%)d0.07(5.65%)	0.000000274	-	1.615150079
44	RY*(11)C2 s(33.22%)p1.46(48.50%)d0.55(18.28%)	0.000000003	-	1.059545360
45	RY*(12)C2 s(0.19%)p99.99(99.81%)d0.02(0.00%)	0.000002983	-	0.956772896
46	RY*(13)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.759818382
47	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.498274592
48	RY*(15)C2 s(0.00%)p1.00(1.02%)d96.97(98.98%)	-0.000000000	-	1.934638492
49	RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.823209658
50	RY*(17)C2 s(0.00%)p1.00(1.02%)d96.97(98.98%)	-0.000000000	-	1.934638492
51	RY*(18)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.823209658
52	RY*(19)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.759818346
53	RY*(20)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.498274490
54	RY*(21)C2 s(1.29%)p15.13(19.59%)d61.11(79.11%)	0.000000808	-	2.027794286
55	RY*(22)C2 s(13.04%)p0.43(5.63%)d6.24(81.33%)	0.000000062	-	2.187781587
56	RY*(1)H3 s(98.21%)p0.02(1.79%)	0.000980634	-	1.741712536
57	RY*(2)H3 s(0.00%)p1.00(100.00%)	0.000321622	-	1.299175023
58	RY*(3)H3 s(0.00%)p1.00(100.00%)	0.000321622	-	1.299175023
59	RY*(4)H3 s(83.03%)p0.20(16.97%)	0.000066883	-	0.640126098
60	RY*(5)H3 s(19.03%)p4.26(80.97%)	0.000012231	-	1.919854637

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-C2	1736, 1737	1.999678378	-	-0.846579417
2	BD(2)O1-C2	1738, 1739	1.999678378	-	-0.846579417
3	BD(3)O1-C2	1740, 1741	1.999108293	-	-1.565977094
4	BD(1)O1-H3	1742, 1743	1.997126238	-	-1.308222884
5	CR(1)O1	1744	1.999607468	-	-19.435549312
6	CR(1)C2	1745	1.999809314	-	-10.546462570
7	LP(1)C2	1746	1.987821762	-	-0.813764115
8	RY*(1)O1	1747	0.001137373	-	1.206714361
9	RY*(2)O1	1748	0.000046381	-	1.353672876
10	RY*(3)O1	1749	0.000000000	-	49.159488475
11	RY*(4)O1	1750	0.000000000	-	0.587879023
12	RY*(5)O1	1751	0.000000000	-	1.096639010
13	RY*(6)O1	1752	-0.000000000	-	3.460273153
14	RY*(7)O1	1753	0.000000000	-	0.587879023
15	RY*(8)O1	1754	-0.000000000	-	1.096639010
16	RY*(9)O1	1755	-0.000000000	-	3.460273153
17	RY*(10)O1	1756	0.000000304	-	0.584560647
18	RY*(11)O1	1757	0.000000012	-	0.695508793
19	RY*(12)O1	1758	0.000000240	-	4.536843215
20	RY*(13)O1	1759	0.000000000	-	1.392176050
21	RY*(14)O1	1760	0.000000000	-	5.939936157
22	RY*(15)O1	1761	-0.000000000	-	1.686473853
23	RY*(16)O1	1762	-0.000000000	-	6.451782427
24	RY*(17)O1	1763	-0.000000000	-	1.686473853
25	RY*(18)O1	1764	-0.000000000	-	6.451782427
26	RY*(19)O1	1765	-0.000000000	-	1.392176049
27	RY*(20)O1	1766	-0.000000000	-	5.939936164
28	RY*(21)O1	1767	0.000006511	-	2.958502609
29	RY*(22)O1	1768	0.000000186	-	7.140526872
30	RY*(1)C2	1769	0.003059247	-	1.104357122
31	RY*(2)C2	1770	0.000091576	-	0.994945256
32	RY*(3)C2	1771	0.000000004	-	21.112180466
33	RY*(4)C2	1772	0.000000000	-	0.635837616
34	RY*(5)C2	1773	0.000000000	-	0.748090577
35	RY*(6)C2	1774	0.000000000	-	1.132447030
36	RY*(7)C2	1775	-0.000000000	-	0.635837616
37	RY*(8)C2	1776	0.000000000	-	0.748090577
38	RY*(9)C2	1777	-0.000000000	-	1.132447030
39	RY*(10)C2	1778	0.000000274	-	1.615150079
40	RY*(11)C2	1779	0.000000003	-	1.059545360
41	RY*(12)C2	1780	0.000002983	-	0.956772896
42	RY*(13)C2	1781	0.000000000	-	1.759818382
43	RY*(14)C2	1782	0.000000000	-	1.498274592
44	RY*(15)C2	1783	-0.000000000	-	1.934638492
45	RY*(16)C2	1784	0.000000000	-	1.823209658
46	RY*(17)C2	1785	-0.000000000	-	1.934638492
47	RY*(18)C2	1786	0.000000000	-	1.823209658
48	RY*(19)C2	1787	-0.000000000	-	1.759818346
49	RY*(20)C2	1788	0.000000000	-	1.498274490
50	RY*(21)C2	1789	0.000000808	-	2.027794286
51	RY*(22)C2	1790	0.000000062	-	2.187781587
52	RY*(1)H3	1791	0.000980634	-	1.741712536
53	RY*(2)H3	1792	0.000321622	-	1.299175023
54	RY*(3)H3	1793	0.000321622	-	1.299175023
55	RY*(4)H3	1794	0.000066883	-	0.640126098
56	RY*(5)H3	1795	0.000012231	-	1.919854637
57	BD*(1)O1-C2		-0.000000000	-	-0.315306676
58	BD*(2)O1-C2		-0.000000000	-	-0.315306676
59	BD*(3)O1-C2		0.000014731	-	0.388926203
60	BD*(1)O1-H3		0.011106480	-	-0.037240898

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