WebMO Job Summary

607000: HO(-1) hydroxide, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	HO(1-)
Symmetry	C*V
Basis	6-31G(d)
RB3LYP Energy	-75.7207737607 Hartree
Dipole Moment	1.1729 Debye
Server	default (2687161)
CPU time	1.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	546.8908661	18.24231569228
c	546.8908661	18.24231569228

Partial Charges

Atom	Symbol	Charge
1	O	-1.139460
2	H	0.139460

Molecular Orbitals

Display Range		- / 17
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.66510 Hartree
2	-	2	-0.48212 Hartree
3	-	2	0.00559 Hartree
4	-	2	0.16080 Hartree
5	-	2	0.16080 Hartree
6	-	0	0.41342 Hartree
7	-	0	1.19138 Hartree
8	-	0	1.23729 Hartree
9	-	0	1.30125 Hartree
10	-	0	1.30125 Hartree
11	-	0	1.50299 Hartree
12	-	0	2.20474 Hartree
13	-	0	2.20474 Hartree
14	-	0	2.26560 Hartree
15	-	0	2.26560 Hartree
16	-	0	2.85088 Hartree
17	-	0	3.83720 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-1.27838
2	H	0.27838

Natural Atomic Orbitals

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998413	-18.665026457 Hartree
2	O1 Val(2s)	1.873380928	-0.331667838 Hartree
3	O1 Ryd(3s)	0.007961236	1.363142221 Hartree
4	O1 Ryd(4s)	0.000000027	3.828358379 Hartree
5	O1 Val(2p)	1.998400104	0.162266163 Hartree
6	O1 Ryd(3p)	0.000353342	1.301107511 Hartree
7	O1 Val(2p)	1.998400104	0.162266163 Hartree
8	O1 Ryd(3p)	0.000353342	1.301107511 Hartree
9	O1 Val(2p)	1.392198446	0.195448609 Hartree
10	O1 Ryd(3p)	0.002581711	1.404044178 Hartree
11	O1 Ryd(3d)	0.000000000	2.265599474 Hartree
12	O1 Ryd(3d)	0.001246554	2.203416169 Hartree
13	O1 Ryd(3d)	0.001246554	2.203416169 Hartree
14	O1 Ryd(3d)	0.000000000	2.265599735 Hartree
15	O1 Ryd(3d)	0.002259580	2.737448029 Hartree
16	H2 Val(1s)	0.716600339	0.401080097 Hartree
17	H2 Ryd(2s)	0.005019320	0.958714890 Hartree

Natural Hybrid Orbitals

Display Range		- / 17
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998413	-18.665026457 Hartree
2	LP(1)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	2.000000000	0.160795429 Hartree
3	LP(2)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	2.000000000	0.160795429 Hartree
4	LP(3)O1 s(83.10%)p0.20(16.90%)d0.00(0.00%)	1.994980991	-0.259983192 Hartree
5	BD(1)O1(H2) 1s(17.42%)p4.73(82.40%)d0.01(0.18%)	1.283400296	0.129632487 Hartree
6	BD(1)H2(O1) 2s(100.00%)	0.716600339	0.401080403 Hartree
7	RY(1)O1 s(50.87%)p0.97(49.13%)	0.000000000	1.606934327 Hartree
8	RY(2)O1 s(99.95%)p0.00(0.05%)	0.000000000	3.675289730 Hartree
9	RY(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.301309007 Hartree
10	RY(4)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.301309007 Hartree
11	RY(5)O1 s(48.20%)p1.06(51.00%)d0.02(0.80%)	0.000000641	1.320095946 Hartree
12	RY(6)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.265599474 Hartree
13	RY(7)O1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	2.204685407 Hartree
14	RY(8)O1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000000000	2.204685407 Hartree
15	RY(9)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.265599735 Hartree
16	RY(10)O1 s(0.46%)p1.11(0.52%)d99.99(99.02%)	0.000000000	2.724804281 Hartree
17	RY(1)H2 s(100.00%)	0.005019320	0.958714584 Hartree

Natural Bond Orbitals

Display Range		- / 17
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	1	1.999998413	-18.665026457 Hartree
2	LP(1)O1	2	2.000000000	0.160795429 Hartree
3	LP(2)O1	3	2.000000000	0.160795429 Hartree
4	LP(3)O1	4	1.994980991	-0.259983192 Hartree
5	BD(1)O1-H2	5, 6	2.000000000	-0.213518603 Hartree
6	BD*(1)O1-H2		0.000000634	0.744231493 Hartree
7	RY(1)O1	7	0.000000000	1.606934327 Hartree
8	RY(2)O1	8	0.000000000	3.675289730 Hartree
9	RY(3)O1	9	0.000000000	1.301309007 Hartree
10	RY(4)O1	10	0.000000000	1.301309007 Hartree
11	RY(5)O1	11	0.000000641	1.320095946 Hartree
12	RY(6)O1	12	0.000000000	2.265599474 Hartree
13	RY(7)O1	13	0.000000000	2.204685407 Hartree
14	RY(8)O1	14	0.000000000	2.204685407 Hartree
15	RY(9)O1	15	0.000000000	2.265599735 Hartree
16	RY(10)O1	16	0.000000000	2.724804281 Hartree
17	RY(1)H2	17	0.005019320	0.958714584 Hartree

Quote

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