WebMO Job Summary

89582: H2O, Natural Bond Orbitals - Gaussian

Calculated Quantities

Route

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

Stoichiometry

H₂O

Symmetry

C2V

Basis

6-31G(d)

RB3LYP Energy

-76.4089532557 Hartree

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	787.6000366	26.27150935865
b	432.0123357	14.41038038722
c	278.9844865	9.30592078137

Dipole Moment

2.0951 Debye

Partial Charges

Atom	Symbol	Charge
1	O	-0.774307
2	H	0.387153
3	H	0.387153

Molecular Orbitals

Display Range		- / 19
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.13819 Hartree
2	A1	2	-0.99777 Hartree
3	B2	2	-0.51709 Hartree
4	A1	2	-0.37216 Hartree
5	B1	2	-0.29117 Hartree
6	A1	0	0.06254 Hartree
7	B2	0	0.14805 Hartree
8	B2	0	0.77244 Hartree
9	A1	0	0.86067 Hartree
10	B1	0	0.89079 Hartree
11	A1	0	0.89505 Hartree
12	B2	0	1.06575 Hartree
13	A1	0	1.19333 Hartree
14	A1	0	1.72921 Hartree
15	A2	0	1.74641 Hartree
16	B1	0	1.77986 Hartree
17	A1	0	2.28033 Hartree
18	B2	0	2.57678 Hartree
19	A1	0	3.55184 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.93378
2	H	0.46689
3	H	0.46689

Natural Atomic Orbitals

Display Range		- / 19
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999928484	-18.988535872 Hartree
2	O1 Val(2s)	1.766516897	-0.882763699 Hartree
3	O1 Ryd(3s)	0.002369376	1.217433620 Hartree
4	O1 Ryd(4s)	0.000000000	3.529764048 Hartree
5	O1 Val(2p)	1.996590165	-0.288059153 Hartree
6	O1 Ryd(3p)	0.000900623	0.890516601 Hartree
7	O1 Val(2p)	1.453844274	-0.254950658 Hartree
8	O1 Ryd(3p)	0.002481378	1.052501863 Hartree
9	O1 Val(2p)	1.700774126	-0.284885463 Hartree
10	O1 Ryd(3p)	0.000382734	0.964623951 Hartree
11	O1 Ryd(3d)	0.000000000	1.746405835 Hartree
12	O1 Ryd(3d)	0.002509212	1.777026779 Hartree
13	O1 Ryd(3d)	0.003513055	2.469828292 Hartree
14	O1 Ryd(3d)	0.001239079	2.100739870 Hartree
15	O1 Ryd(3d)	0.002730708	1.738260150 Hartree
16	H2 Val(1s)	0.531552744	0.138337476 Hartree
17	H2 Ryd(2s)	0.001557201	0.586037290 Hartree
18	H3 Val(1s)	0.531552744	0.138337476 Hartree
19	H3 Ryd(2s)	0.001557201	0.586037290 Hartree

Natural Hybrid Orbitals

Display Range		- / 19
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(H2) 1s(22.06%)p3.52(77.73%)d0.01(0.20%)	1.468021024	-0.402111162 Hartree
2	BD(1)H2(O1) 2s(100.00%)	0.531552626	0.138648570 Hartree
3	BD(1)O1(H3) 1s(22.06%)p3.52(77.73%)d0.01(0.20%)	1.468021024	-0.402111162 Hartree
4	BD(1)H3(O1) 3s(100.00%)	0.531552626	0.138648570 Hartree
5	CR(1)O1 s(100.00%)	1.999928468	-18.988224538 Hartree
6	LP(1)O1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	2.000000000	-0.291167094 Hartree
7	LP(2)O1 s(55.94%)p0.79(43.98%)d0.00(0.07%)	1.997801147	-0.617410013 Hartree
8	RY*(1)O1 s(99.86%)p0.00(0.14%)d0.00(0.00%)	0.000000000	1.217368984 Hartree
9	RY*(2)O1 s(100.00%)	0.000000000	3.529764048 Hartree
10	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.891048967 Hartree
11	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.052536470 Hartree
12	RY*(5)O1 s(0.01%)p99.99(99.99%)d0.00(0.00%)	0.000000000	0.964907605 Hartree
13	RY*(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746405835 Hartree
14	RY*(7)O1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	1.779602354 Hartree
15	RY*(8)O1 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000000	2.467067514 Hartree
16	RY*(9)O1 s(0.06%)p0.33(0.02%)d99.99(99.92%)	0.000008446	2.098655695 Hartree
17	RY*(10)O1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	1.741572660 Hartree
18	RY*(1)H2 s(100.00%)	0.001557319	0.585726196 Hartree
19	RY*(1)H3 s(100.00%)	0.001557319	0.585726196 Hartree

Natural Bond Orbitals

Display Range		- / 19
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-H2	137, 138	1.999529919	-0.708670812 Hartree
2	BD(1)O1-H3	139, 140	1.999529919	-0.708670812 Hartree
3	CR(1)O1	141	1.999928468	-18.988224538 Hartree
4	LP(1)O1	142	2.000000000	-0.291167094 Hartree
5	LP(2)O1	143	1.997801147	-0.617410013 Hartree
6	RY*(1)O1	144	0.000000000	1.217368984 Hartree
7	RY*(2)O1	145	0.000000000	3.529764048 Hartree
8	RY*(3)O1	146	0.000000000	0.891048967 Hartree
9	RY*(4)O1	147	0.000000000	1.052536470 Hartree
10	RY*(5)O1	148	0.000000000	0.964907605 Hartree
11	RY*(6)O1	149	0.000000000	1.746405835 Hartree
12	RY*(7)O1	150	0.000000000	1.779602354 Hartree
13	RY*(8)O1	151	0.000000000	2.467067514 Hartree
14	RY*(9)O1	152	0.000008446	2.098655695 Hartree
15	RY*(10)O1	153	0.000000000	1.741572660 Hartree
16	RY*(1)H2	154	0.001557319	0.585726196 Hartree
17	RY*(1)H3	155	0.001557319	0.585726196 Hartree
18	BD*(1)O1-H2		0.000043730	0.445208220 Hartree
19	BD*(1)O1-H3		0.000043730	0.445208220 Hartree

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CPU time

3.5 sec