/6H2O/6Agua-solo/acidity/water CONF3_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498886
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.720673	0.069141	1.436734
H	-0.920798	-0.155123	-1.647461
H	-1.082623	0.026182	2.327692
H	-0.057936	1.374760	1.067413
H	0.287717	-1.026221	1.138014
H	1.866115	-0.384132	-0.083537
O	-2.242026	-0.610881	-0.493170
H	-1.693120	-0.336049	0.321486
O	-0.203701	0.093965	-2.269923
H	0.585534	0.197640	-1.712620
H	-2.005929	-1.546452	-0.614299
H	1.655626	1.133102	-0.115269
O	0.989747	-1.699017	0.824699
H	0.576395	-2.134647	0.072231
O	0.431705	2.201160	0.714591
H	-0.049086	2.433975	-0.085138
O	2.135611	0.416023	-0.580028

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962632
H2	O9	0.981698
H4	O15	1.023313
H5	O13	1.021600
H6	O17	0.979479
O7	H8	1.020046
O7	H11	0.972475
O9	H10	0.971713
H12	O17	0.980096
O13	H14	0.962726
O15	H16	0.961732

Solvation input


CPCM Dielectric	-0.12861345Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22929965	Eh
Nuclear Repulsion	295.11068168	Eh
Electronic Energy	-752.33998134	Eh
One Electron Energy	-1229.37528288	Eh
Two Electron Energy	477.03530154	Eh
Potential Energy	-911.65895386	Eh
Kinetic Energy	454.42965421	Eh
Virial Ratio	2.00616079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30593	0.17076	-1.13518
y	-1.07490	-0.00327	-1.07817
z	1.12714	-0.21927	0.90788
μ [Debye]			4.60011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22929965	Eh
Dispersion correction	-0.00620363	Eh
Final Single Point Energy	-457.18670451	Eh
CPCM Dielectric	-0.12861345	Eh
Nuclear Repulsion	295.11068168	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.726429	0.064922	1.437333
H	-0.925517	-0.093213	-1.670623
H	-1.092726	0.023681	2.324150
H	-0.070849	1.374699	1.064616
H	0.296675	-1.020030	1.145703
H	1.861720	-0.386733	-0.091936
O	-2.217245	-0.624475	-0.497998
H	-1.686897	-0.348796	0.327047
O	-0.190980	0.099471	-2.288408
H	0.594019	0.186457	-1.723855
H	-2.040915	-1.571934	-0.571784
H	1.656946	1.130819	-0.118986
O	0.991454	-1.699875	0.829431
H	0.571664	-2.131215	0.078714
O	0.432262	2.194626	0.716031
H	-0.046446	2.439142	-0.081881
O	2.145822	0.415888	-0.576136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960374
H2	O9	0.978943
H4	O15	1.023187
H5	O13	1.022221
H6	O17	0.979471
O7	H8	1.018807
O7	H11	0.966548
O9	H10	0.970830
H12	O17	0.979343
O13	H14	0.962213
O15	H16	0.962088

Solvation input


CPCM Dielectric	-0.12801938Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22937587	Eh
Nuclear Repulsion	294.93607039	Eh
Electronic Energy	-752.16544626	Eh
One Electron Energy	-1229.05885416	Eh
Two Electron Energy	476.89340790	Eh
Potential Energy	-911.68664044	Eh
Kinetic Energy	454.45726457	Eh
Virial Ratio	2.00609983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41121	0.17948	-1.23173
y	-1.02768	-0.00343	-1.03111
z	1.15726	-0.22015	0.93711
μ [Debye]			4.72700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22937587	Eh
Dispersion correction	-0.00618553	Eh
Final Single Point Energy	-457.18706023	Eh
CPCM Dielectric	-0.12801938	Eh
Nuclear Repulsion	294.93607039	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.731958	0.065006	1.437823
H	-0.907780	-0.115779	-1.671396
H	-1.103277	0.025184	2.321542
H	-0.064484	1.371424	1.067257
H	0.290598	-1.021792	1.149343
H	1.866116	-0.388633	-0.091373
O	-2.211325	-0.629105	-0.495822
H	-1.682406	-0.348047	0.328153
O	-0.204139	0.141372	-2.293105
H	0.599209	0.189886	-1.748880
H	-2.052925	-1.575332	-0.558572
H	1.660541	1.127549	-0.120320
O	0.991088	-1.696480	0.834821
H	0.572894	-2.132164	0.086107
O	0.432868	2.192323	0.713783
H	-0.051897	2.435164	-0.081004
O	2.149424	0.412858	-0.576931

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959387
H2	O9	0.973529
H4	O15	1.022828
H5	O13	1.022162
H6	O17	0.978988
O7	H8	1.018668
O7	H11	0.961444
O9	H10	0.971546
H12	O17	0.978920
O13	H14	0.961914
O15	H16	0.962110

Solvation input


CPCM Dielectric	-0.12813005Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22930313	Eh
Nuclear Repulsion	294.85622786	Eh
Electronic Energy	-752.08553099	Eh
One Electron Energy	-1228.90115623	Eh
Two Electron Energy	476.81562524	Eh
Potential Energy	-911.70558079	Eh
Kinetic Energy	454.47627766	Eh
Virial Ratio	2.00605758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38997	0.18469	-1.20528
y	-1.11199	-0.00423	-1.11622
z	1.15651	-0.22152	0.93499
μ [Debye]			4.80451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22930313	Eh
Dispersion correction	-0.00617553	Eh
Final Single Point Energy	-457.18719165	Eh
CPCM Dielectric	-0.12813005	Eh
Nuclear Repulsion	294.85622786	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.732334	0.064051	1.439297
H	-0.906541	-0.115961	-1.674821
H	-1.109142	0.025370	2.321282
H	-0.065651	1.370848	1.065502
H	0.290397	-1.023176	1.153269
H	1.868567	-0.390509	-0.088781
O	-2.207333	-0.631758	-0.494976
H	-1.675498	-0.349659	0.327877
O	-0.203609	0.145382	-2.297560
H	0.595118	0.211949	-1.752940
H	-2.061409	-1.580478	-0.553423
H	1.662244	1.124730	-0.125258
O	0.991449	-1.696643	0.838193
H	0.571626	-2.133656	0.091013
O	0.433367	2.190096	0.712048
H	-0.051772	2.434416	-0.081936
O	2.153063	0.408432	-0.577357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959884
H2	O9	0.974791
H4	O15	1.022309
H5	O13	1.021912
H6	O17	0.978750
O7	H8	1.019566
O7	H11	0.961655
O9	H10	0.969024
H12	O17	0.978969
O13	H14	0.962034
O15	H16	0.962010

Solvation input


CPCM Dielectric	-0.12808458Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22924888	Eh
Nuclear Repulsion	294.75607179	Eh
Electronic Energy	-751.98532066	Eh
One Electron Energy	-1228.70247334	Eh
Two Electron Energy	476.71715267	Eh
Potential Energy	-911.70236661	Eh
Kinetic Energy	454.47311773	Eh
Virial Ratio	2.00606445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41055	0.18730	-1.22325
y	-1.09672	-0.00395	-1.10068
z	1.15871	-0.22056	0.93815
μ [Debye]			4.81466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22924888	Eh
Dispersion correction	-0.00616946	Eh
Final Single Point Energy	-457.18722904	Eh
CPCM Dielectric	-0.12808458	Eh
Nuclear Repulsion	294.75607179	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.733024	0.063544	1.439919
H	-0.911500	-0.106598	-1.679365
H	-1.114645	0.026109	2.320415
H	-0.066209	1.370738	1.062993
H	0.293197	-1.022225	1.158777
H	1.869430	-0.393634	-0.091753
O	-2.203246	-0.636334	-0.494518
H	-1.670219	-0.354495	0.329173
O	-0.206686	0.163330	-2.298882
H	0.593509	0.211558	-1.753840
H	-2.063914	-1.585855	-0.552920
H	1.666036	1.121478	-0.124241
O	0.992625	-1.696759	0.843112
H	0.570064	-2.134183	0.097529
O	0.432301	2.189235	0.708691
H	-0.052063	2.431414	-0.086238
O	2.156885	0.406119	-0.577427

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960369
H2	O9	0.976435
H4	O15	1.021753
H5	O13	1.021685
H6	O17	0.978833
O7	H8	1.020793
O7	H11	0.961465
O9	H10	0.969386
H12	O17	0.978800
O13	H14	0.962181
O15	H16	0.961858

Solvation input


CPCM Dielectric	-0.12809044Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22919816	Eh
Nuclear Repulsion	294.64984726	Eh
Electronic Energy	-751.87904542	Eh
One Electron Energy	-1228.49507515	Eh
Two Electron Energy	476.61602973	Eh
Potential Energy	-911.69630442	Eh
Kinetic Energy	454.46710627	Eh
Virial Ratio	2.00607765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42067	0.19154	-1.22913
y	-1.11951	-0.00401	-1.12353
z	1.15574	-0.22067	0.93507
μ [Debye]			4.85439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22919816	Eh
Dispersion correction	-0.00616498	Eh
Final Single Point Energy	-457.18724733	Eh
CPCM Dielectric	-0.12809044	Eh
Nuclear Repulsion	294.64984726	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF3_orca
O	-0.733024	0.063544	1.439919
H	-0.911500	-0.106598	-1.679365
H	-1.114645	0.026109	2.320415
H	-0.066209	1.370738	1.062993
H	0.293197	-1.022225	1.158777
H	1.869430	-0.393634	-0.091753
O	-2.203246	-0.636334	-0.494518
H	-1.670219	-0.354495	0.329173
O	-0.206686	0.163330	-2.298882
H	0.593509	0.211558	-1.753840
H	-2.063914	-1.585855	-0.552920
H	1.666036	1.121478	-0.124241
O	0.992625	-1.696759	0.843112
H	0.570064	-2.134183	0.097529
O	0.432301	2.189235	0.708691
H	-0.052063	2.431414	-0.086238
O	2.156885	0.406119	-0.577427

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960369
H2	O9	0.976435
H4	O15	1.021753
H5	O13	1.021685
H6	O17	0.978833
O7	H8	1.020793
O7	H11	0.961465
O9	H10	0.969386
H12	O17	0.978800
O13	H14	0.962181
O15	H16	0.961858

Solvation input


CPCM Dielectric	-0.12808987Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.22921477	Eh
Nuclear Repulsion	294.64984726	Eh
Electronic Energy	-751.87906203	Eh
One Electron Energy	-1228.49599257	Eh
Two Electron Energy	476.61693054	Eh
Potential Energy	-911.69737051	Eh
Kinetic Energy	454.46815574	Eh
Virial Ratio	2.00607536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42067	0.19188	-1.22880
y	-1.11951	-0.00392	-1.12343
z	1.15574	-0.22068	0.93506
μ [Debye]			4.85369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22921477	Eh
Dispersion correction	-0.00616498	Eh
Final Single Point Energy	-457.18726394	Eh
CPCM Dielectric	-0.12808987	Eh
Nuclear Repulsion	294.64984726	Eh

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