WebMO Job Summary

350903: Hydroxide, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	HO(1-)
Symmetry	C*V
Basis	6-31G(d)
RHF Energy	-75.4638366362 Hartree
MP2 Energy	-75.650337042713 Hartree
Dipole Moment	1.7549 Debye
Server	batch (360241)
CPU time	1.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	562.3272977	18.75721962625
c	562.3272977	18.75721962625

Partial Charges

Atom	Symbol	Charge
1	O	-1.267302
2	H	0.267302

Molecular Orbitals

Display Range		- / 17
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.34880 Hartree
2	-	2	-1.07959 Hartree
3	-	2	-0.43146 Hartree
4	-	2	-0.29932 Hartree
5	-	2	-0.29932 Hartree
6	-	0	0.33148 Hartree
7	-	0	1.19996 Hartree
8	-	0	1.22952 Hartree
9	-	0	1.32688 Hartree
10	-	0	1.32688 Hartree
11	-	0	1.54103 Hartree
12	-	0	2.23427 Hartree
13	-	0	2.23427 Hartree
14	-	0	2.28969 Hartree
15	-	0	2.28969 Hartree
16	-	0	2.95679 Hartree
17	-	0	3.99342 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-1.34907
2	H	0.34907

Natural Atomic Orbitals

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999967604	-20.197595856 Hartree
2	O1 Val(2S)	1.862141702	-1.027364492 Hartree
3	O1 Ryd(3S)	0.004362883	1.347404765 Hartree
4	O1 Ryd(4S)	0.000000000	3.875708244 Hartree
5	O1 Val(2p)	1.998795143	-0.297874442 Hartree
6	O1 Ryd(3p)	0.000172237	1.326771248 Hartree
7	O1 Val(2p)	1.998795143	-0.297874442 Hartree
8	O1 Ryd(3p)	0.000172237	1.326771248 Hartree
9	O1 Val(2p)	1.476675802	-0.131972049 Hartree
10	O1 Ryd(3p)	0.001168018	1.504478147 Hartree
11	O1 Ryd(3d)	0.000000000	2.289689728 Hartree
12	O1 Ryd(3d)	0.001032620	2.232929123 Hartree
13	O1 Ryd(3d)	0.001032620	2.232929123 Hartree
14	O1 Ryd(3d)	0.000000000	2.289691587 Hartree
15	O1 Ryd(3d)	0.004757442	2.710493027 Hartree
16	H2 Val(1S)	0.648925911	0.301988015 Hartree
17	H2 Ryd(2S)	0.002000639	1.009222145 Hartree

Natural Hybrid Orbitals

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(H2) 1s(21.09%)p3.73(78.57%)d0.02(0.34%)	1.351074644	-0.240520687 Hartree
2	BD(1)H2(O1) 2s(100.00%)	0.648925911	0.301991774 Hartree
3	CR(1)O1 s(100.00%)	1.999967578	-20.197428401 Hartree
4	LP(1)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	2.000000000	-0.299320425 Hartree
5	LP(2)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	2.000000000	-0.299320425 Hartree
6	LP(3)O1 s(79.16%)p0.26(20.84%)d0.00(0.01%)	1.998025584	-0.917398868 Hartree
7	RY*(1)O1 s(99.70%)p0.00(0.30%)d0.00(0.00%)	0.000000001	1.348287741 Hartree
8	RY*(2)O1 s(100.00%)	0.000000000	3.875708244 Hartree
9	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.326911297 Hartree
10	RY*(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.326911297 Hartree
11	RY*(5)O1 s(0.01%)p99.99(99.99%)d0.02(0.00%)	0.000000046	1.502912648 Hartree
12	RY*(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.289689728 Hartree
13	RY*(7)O1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	2.234235058 Hartree
14	RY*(8)O1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	2.234235058 Hartree
15	RY*(9)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.289691587 Hartree
16	RY*(10)O1 s(0.04%)p7.39(0.31%)d99.99(99.65%)	0.000005597	2.709591109 Hartree
17	RY*(1)H2 s(100.00%)	0.002000639	1.009218386 Hartree

Natural Bond Orbitals

Display Range		- / 17
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-H2	1, 2	2.000000000	-0.743110502 Hartree
2	CR(1)O1	3	1.999967577	-20.197428390 Hartree
3	LP(1)O1	4	2.000000000	-0.299320425 Hartree
4	LP(2)O1	5	2.000000000	-0.299320425 Hartree
5	LP(3)O1	6	1.998025583	-0.917398867 Hartree
6	RY*(1)O1	7	0.000000001	1.348287741 Hartree
7	RY*(2)O1	8	0.000000000	3.875708244 Hartree
8	RY*(3)O1	9	0.000000000	1.326911297 Hartree
9	RY*(4)O1	10	0.000000000	1.326911297 Hartree
10	RY*(5)O1	11	0.000000046	1.502912648 Hartree
11	RY*(6)O1	12	0.000000000	2.289689728 Hartree
12	RY*(7)O1	13	0.000000000	2.234235058 Hartree
13	RY*(8)O1	14	0.000000000	2.234235058 Hartree
14	RY*(9)O1	15	0.000000000	2.289691587 Hartree
15	RY*(10)O1	16	0.000005597	2.709591109 Hartree
16	RY*(1)H2	17	0.002000639	1.009218386 Hartree
17	BD*(1)O1-H2		0.000000555	0.804581588 Hartree

Quote

THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"