WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	H3O(1+)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-76.4124840117 Hartree
MP2 Energy	-76.59972209909 Hartree
Dipole Moment	2.1333 Debye
Server	batch (360089)
CPU time	1.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	-0.765836
2	H	0.588571
3	H	0.588568
4	H	0.588697

Molecular Orbitals

Display Range		- / 21
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.77664 Hartree
2	-	2	-1.55953 Hartree
3	-	2	-0.88468 Hartree
4	-	2	-0.88460 Hartree
5	-	2	-0.72287 Hartree
6	-	0	0.12500 Hartree
7	-	0	0.23103 Hartree
8	-	0	0.23112 Hartree
9	-	0	0.88698 Hartree
10	-	0	0.88700 Hartree
11	-	0	1.00150 Hartree
12	-	0	1.01387 Hartree
13	-	0	1.20702 Hartree
14	-	0	1.20708 Hartree
15	-	0	1.38800 Hartree
16	-	0	1.80877 Hartree
17	-	0	1.80879 Hartree
18	-	0	2.20569 Hartree
19	-	0	2.70099 Hartree
20	-	0	2.70140 Hartree
21	-	0	3.89835 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.85927
2	H	0.61970
3	H	0.61969
4	H	0.61987

Natural Atomic Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999904624	-20.619797219 Hartree
2	O1 Val(2S)	1.709373240	-1.358820985 Hartree
3	O1 Ryd(3S)	0.000060089	2.557737864 Hartree
4	O1 Ryd(4S)	0.000000000	2.725538318 Hartree
5	O1 Val(2p)	1.612145328	-0.590801041 Hartree
6	O1 Ryd(3p)	0.000171486	1.156495768 Hartree
7	O1 Val(2p)	1.612048468	-0.590722693 Hartree
8	O1 Ryd(3p)	0.000173571	1.156400726 Hartree
9	O1 Val(2p)	1.917688172	-0.681103641 Hartree
10	O1 Ryd(3p)	0.000595126	1.036844036 Hartree
11	O1 Ryd(3d)	0.000600431	2.328791288 Hartree
12	O1 Ryd(3d)	0.002235748	2.108751759 Hartree
13	O1 Ryd(3d)	0.002234527	2.109053988 Hartree
14	O1 Ryd(3d)	0.000599829	2.328618416 Hartree
15	O1 Ryd(3d)	0.001435391	2.097831367 Hartree
16	H2 Val(1S)	0.380244645	0.288631399 Hartree
17	H2 Ryd(2S)	0.000055748	0.614526187 Hartree
18	H3 Val(1S)	0.380251211	0.288673070 Hartree
19	H3 Ryd(2S)	0.000055732	0.614504772 Hartree
20	H4 Val(1S)	0.380070959	0.288315954 Hartree
21	H4 Ryd(2S)	0.000055675	0.614791495 Hartree

Natural Hybrid Orbitals

Display Range		- / 21
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(H2) 1s(26.08%)p2.83(73.80%)d0.00(0.12%)	1.619755111	-0.792573300 Hartree
2	BD(1)H2(O1) 2s(100.00%)	0.380244645	0.288621626 Hartree
3	BD(1)O1(H3) 1s(26.09%)p2.83(73.80%)d0.00(0.12%)	1.619748549	-0.792577493 Hartree
4	BD(1)H3(O1) 3s(100.00%)	0.380251211	0.288663324 Hartree
5	BD(1)O1(H4) 1s(26.08%)p2.83(73.81%)d0.00(0.12%)	1.619928774	-0.792646718 Hartree
6	BD(1)H4(O1) 4s(100.00%)	0.380070959	0.288305783 Hartree
7	CR(1)O1 s(100.00%)	1.999904621	-20.619770457 Hartree
8	LP(1)O1 s(21.73%)p3.60(78.20%)d0.00(0.07%)	1.999922777	-0.839290818 Hartree
9	RY*(1)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	2.558058836 Hartree
10	RY*(2)O1 s(100.00%)	0.000000000	2.725538320 Hartree
11	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.155750342 Hartree
12	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.155651500 Hartree
13	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000002022	1.037485409 Hartree
14	RY*(6)O1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	2.326238389 Hartree
15	RY*(7)O1 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000000	2.108035915 Hartree
16	RY*(8)O1 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000000000	2.108900302 Hartree
17	RY*(9)O1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000000000	2.326634873 Hartree
18	RY*(10)O1 s(0.02%)p1.95(0.05%)d99.99(99.93%)	0.000004177	2.099382850 Hartree
19	RY*(1)H2 s(100.00%)	0.000055748	0.614535960 Hartree
20	RY*(1)H3 s(100.00%)	0.000055732	0.614514518 Hartree
21	RY*(1)H4 s(100.00%)	0.000055675	0.614801665 Hartree

Natural Bond Orbitals

Display Range		- / 21
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-H2	371, 372	1.999963648	-1.122784911 Hartree
2	BD(1)O1-H3	373, 374	1.999963647	-1.122812822 Hartree
3	BD(1)O1-H4	375, 376	1.999963508	-1.122531222 Hartree
4	CR(1)O1	377	1.999904621	-20.619770457 Hartree
5	LP(1)O1	378	1.999922777	-0.839290818 Hartree
6	RY*(1)O1	379	0.000000000	2.558058836 Hartree
7	RY*(2)O1	380	0.000000000	2.725538320 Hartree
8	RY*(3)O1	381	0.000000000	1.155750342 Hartree
9	RY*(4)O1	382	0.000000000	1.155651500 Hartree
10	RY*(5)O1	383	0.000002022	1.037485409 Hartree
11	RY*(6)O1	384	0.000000000	2.326238389 Hartree
12	RY*(7)O1	385	0.000000000	2.108035915 Hartree
13	RY*(8)O1	386	0.000000000	2.108900302 Hartree
14	RY*(9)O1	387	0.000000000	2.326634873 Hartree
15	RY*(10)O1	388	0.000004177	2.099382850 Hartree
16	RY*(1)H2	389	0.000055748	0.614535960 Hartree
17	RY*(1)H3	390	0.000055732	0.614514518 Hartree
18	RY*(1)H4	391	0.000055675	0.614801665 Hartree
19	BD*(1)O1-H2		0.000036107	0.618833237 Hartree
20	BD*(1)O1-H3		0.000036111	0.618898653 Hartree
21	BD*(1)O1-H4		0.000036225	0.618190288 Hartree

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