WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C
Symmetry	OH
Basis	6-311+G(2d,p)
RB3LYP Energy	-37.7919032804 Hartree
Dipole Moment	0.0000 Debye
Server	class (33748)
CPU time	1.6 sec

Partial Charges

Atom	Symbol	Charge
1	C	-0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	2	α	-10.32791
2	-	2	α	-0.55421
3	-	2	α	-0.22115
4	-	0	α	-0.15897
5	-	0	α	-0.15897
6	A1G	0	α	0.0341
7	-	0	α	0.0714
8	-	0	α	0.07524
9	-	0	α	0.07524
10	-	0	α	0.52806
11	-	0	α	0.52806
12	-	0	α	0.53659
13	-	0	α	0.63081
14	T2G	0	α	0.64547
15	-	0	α	0.64547
16	T2G	0	α	0.66119
17	T2G	0	α	0.66119
18	-	0	α	0.67725
19	T1U	0	α	2.61706
20	T1U	0	α	2.61706
21	T1U	0	α	2.63899
22	EG	0	α	3.17203
23	T2G	0	α	3.17203
24	T2G	0	α	3.18496
25	T2G	0	α	3.18496
26	EG	0	α	3.20722
27	A1G	0	α	23.11987
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.00000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999999999	-	-10.326867185
2	C1 Val(2S)	1.999723030	-	-0.555064645
3	C1 Ryd(5S)	-0.000000000	-	17.879372840
4	C1 Ryd(4S)	-0.000000000	-	5.237650010
5	C1 Ryd(3S)	0.000000000	-	0.670084083
6	C1 Val(2p)	0.000000000	-	-0.158136769
7	C1 Ryd(4p)	0.000000000	-	1.355511789
8	C1 Ryd(3p)	0.000000000	-	0.169918284
9	C1 Ryd(5p)	0.000000000	-	1.694096791
10	C1 Val(2p)	0.000000000	-	-0.158136769
11	C1 Ryd(4p)	0.000000000	-	1.355511789
12	C1 Ryd(3p)	0.000000000	-	0.169918284
13	C1 Ryd(5p)	0.000000000	-	1.694096791
14	C1 Val(2p)	2.000000000	-	-0.221150792
15	C1 Ryd(4p)	-0.000000000	-	1.363028086
16	C1 Ryd(3p)	0.000000000	-	0.171474739
17	C1 Ryd(5p)	0.000000000	-	1.712476219
18	C1 Ryd(3d)	0.000000000	-	0.724765216
19	C1 Ryd(4d)	0.000000000	-	3.092739755
20	C1 Ryd(3d)	0.000000000	-	0.739847254
21	C1 Ryd(4d)	0.000000000	-	3.106309626
22	C1 Ryd(3d)	0.000000000	-	0.739847254
23	C1 Ryd(4d)	0.000000000	-	3.106309626
24	C1 Ryd(3d)	0.000000000	-	0.724765214
25	C1 Ryd(4d)	0.000000000	-	3.092739722
26	C1 Ryd(3d)	0.000276970	-	0.754743636
27	C1 Ryd(4d)	0.000000001	-	3.127221346

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1 s(100.00%)	1.999999999	α	-10.326867185
2	LP(1)C1 s(99.99%)p0.00(0.00%)d0.00(0.01%)	2.000000000	α	-0.555246084
3	LP(2)C1 s(0.00%)p1.00(100.00%)	2.000000000	α	-0.221150792
4	LP*(3)C1 s(100.00%)	-0.000000000	α	17.879372840
5	LP*(4)C1 s(100.00%)	-0.000000000	α	5.237650010
6	RY*(1)C1 s(100.00%)	0.000000000	α	0.670084083
7	RY*(2)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	-0.158136769
8	RY*(3)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.355511789
9	RY*(4)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.169918284
10	RY*(5)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.694096791
11	RY*(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	-0.158136769
12	RY*(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.355511789
13	RY*(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.169918284
14	RY*(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.694096791
15	RY*(10)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	1.363028086
16	RY*(11)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.171474739
17	RY*(12)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	1.712476219
18	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.724765216
19	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.092739755
20	RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.739847254
21	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.106309626
22	RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.739847254
23	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.106309626
24	RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.724765214
25	RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.092739722
26	RY*(21)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%)	0.000000000	α	0.754925075
27	RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000001	α	3.127221346

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1	154	1.999999999	α	-10.326867185
2	LP(1)C1	155	2.000000000	α	-0.555246084
3	LP(2)C1	156	2.000000000	α	-0.221150792
4	LP*(3)C1	157	-0.000000000	α	17.879372840
5	LP*(4)C1	158	-0.000000000	α	5.237650010
6	RY*(1)C1	159	0.000000000	α	0.670084083
7	RY*(2)C1	160	0.000000000	α	-0.158136769
8	RY*(3)C1	161	0.000000000	α	1.355511789
9	RY*(4)C1	162	0.000000000	α	0.169918284
10	RY*(5)C1	163	0.000000000	α	1.694096791
11	RY*(6)C1	164	0.000000000	α	-0.158136769
12	RY*(7)C1	165	0.000000000	α	1.355511789
13	RY*(8)C1	166	0.000000000	α	0.169918284
14	RY*(9)C1	167	0.000000000	α	1.694096791
15	RY*(10)C1	168	-0.000000000	α	1.363028086
16	RY*(11)C1	169	0.000000000	α	0.171474739
17	RY*(12)C1	170	0.000000000	α	1.712476219
18	RY*(13)C1	171	0.000000000	α	0.724765216
19	RY*(14)C1	172	0.000000000	α	3.092739755
20	RY*(15)C1	173	0.000000000	α	0.739847254
21	RY*(16)C1	174	0.000000000	α	3.106309626
22	RY*(17)C1	175	0.000000000	α	0.739847254
23	RY*(18)C1	176	0.000000000	α	3.106309626
24	RY*(19)C1	177	0.000000000	α	0.724765214
25	RY*(20)C1	178	0.000000000	α	3.092739722
26	RY*(21)C1	179	0.000000000	α	0.754925075
27	RY*(22)C1	180	0.000000001	α	3.127221346

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