WebMO Job Summary

54320: H2O Water C2v, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H₂O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-76.4089532558 Hartree
Dipole Moment	2.0951 Debye
Server	batch (55831)
CPU time	13 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	787.6000444	26.27150961883
b	432.0123648	14.41038135789
c	278.9844996	9.30592121834

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	-0.93474
2	H	0.46737
3	H	0.46737

Natural Atomic Orbitals

Display Range		- / 19
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998329	-19.138163927 Hartree
2	O1 Val(2s)	1.767821399	-0.754113278 Hartree
3	O1 Ryd(3s)	0.002418476	1.222860698 Hartree
4	O1 Ryd(4s)	0.000000000	3.529848403 Hartree
5	O1 Val(2p)	1.996579170	-0.288052795 Hartree
6	O1 Ryd(3p)	0.000911618	0.890510241 Hartree
7	O1 Val(2p)	1.453582728	-0.255411572 Hartree
8	O1 Ryd(3p)	0.002544427	1.051377652 Hartree
9	O1 Val(2p)	1.700345072	-0.284656767 Hartree
10	O1 Ryd(3p)	0.000388494	0.963213874 Hartree
11	O1 Ryd(3d)	0.000000000	1.746405832 Hartree
12	O1 Ryd(3d)	0.002509212	1.777026773 Hartree
13	O1 Ryd(3d)	0.003598514	2.461035162 Hartree
14	O1 Ryd(3d)	0.001303455	2.093993246 Hartree
15	O1 Ryd(3d)	0.002734798	1.738263542 Hartree
16	H2 Val(1s)	0.531009350	0.147218198 Hartree
17	H2 Ryd(2s)	0.001622804	0.594041154 Hartree
18	H3 Val(1s)	0.531009350	0.147218198 Hartree
19	H3 Ryd(2s)	0.001622804	0.594041154 Hartree

Natural Hybrid Orbitals

Display Range		- / 19
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998329	-19.138163927 Hartree
2	LP(1)O1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	2.000000000	-0.291167096 Hartree
3	LP(2)O1 s(56.09%)p0.78(43.83%)d0.00(0.08%)	1.997760592	-0.541651476 Hartree
4	BD(1)O1(H2) 1s(21.99%)p3.54(77.80%)d0.01(0.21%)	1.468487936	-0.375954413 Hartree
5	BD(1)H2(O1) 2s(100.00%)	0.531009185	0.147587072 Hartree
6	BD(1)O1(H3) 1s(21.99%)p3.54(77.80%)d0.01(0.21%)	1.468487936	-0.375954413 Hartree
7	BD(1)H3(O1) 3s(100.00%)	0.531009185	0.147587072 Hartree
8	RY(1)O1 s(99.85%)p0.00(0.15%)d0.00(0.00%)	0.000000000	1.223149671 Hartree
9	RY(2)O1 s(100.00%)	0.000000000	3.529848403 Hartree
10	RY(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.891049106 Hartree
11	RY(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.051719175 Hartree
12	RY(5)O1 s(0.01%)p99.99(99.80%)d17.00(0.19%)	0.000000898	0.964906629 Hartree
13	RY(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746405832 Hartree
14	RY(7)O1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	1.779602209 Hartree
15	RY(8)O1 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000000000	2.458498601 Hartree
16	RY(9)O1 s(0.06%)p0.38(0.02%)d99.99(99.91%)	0.000000000	2.090789803 Hartree
17	RY(10)O1 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000000	1.741058981 Hartree
18	RY(1)H2 s(100.00%)	0.001622969	0.593672280 Hartree
19	RY(1)H3 s(100.00%)	0.001622969	0.593672280 Hartree

Natural Bond Orbitals

Display Range		- / 19
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	1.999998329	-19.138163927 Hartree
2	LP(1)O1	2	2.000000000	-0.291167096 Hartree
3	LP(2)O1	3	1.997760592	-0.541651476 Hartree
4	BD(1)O1-H2	4, 5	1.999447178	-0.671624541 Hartree
5	BD(1)O1-H3	6, 7	1.999447178	-0.671624541 Hartree
6	BD*(1)O1-H2		0.000049944	0.443257199 Hartree
7	BD*(1)O1-H3		0.000049944	0.443257199 Hartree
8	RY(1)O1	8	0.000000000	1.223149671 Hartree
9	RY(2)O1	9	0.000000000	3.529848403 Hartree
10	RY(3)O1	10	0.000000000	0.891049106 Hartree
11	RY(4)O1	11	0.000000000	1.051719175 Hartree
12	RY(5)O1	12	0.000000898	0.964906629 Hartree
13	RY(6)O1	13	0.000000000	1.746405832 Hartree
14	RY(7)O1	14	0.000000000	1.779602209 Hartree
15	RY(8)O1	15	0.000000000	2.458498601 Hartree
16	RY(9)O1	16	0.000000000	2.090789803 Hartree
17	RY(10)O1	17	0.000000000	1.741058981 Hartree
18	RY(1)H2	18	0.001622969	0.593672280 Hartree
19	RY(1)H3	19	0.001622969	0.593672280 Hartree

Quote

"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG