/6H2O/6Agua-solo/acidity/water CONF27_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498882
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF27_orca
O	0.740359	0.247605	-1.411025
H	-0.845390	1.505580	1.011952
H	1.181979	0.337230	-2.258910
H	-0.199859	1.385791	-1.060364
H	-0.244238	-0.900011	-1.355463
H	1.663684	0.036108	-0.218313
O	-0.065775	-1.605631	1.461778
H	-0.462508	-1.693395	0.569956
O	-0.877355	1.130758	1.911710
H	-0.665715	0.191147	1.787736
H	0.805048	-1.205064	1.268166
H	1.956719	0.620956	1.200391
O	-0.916042	-1.653000	-1.186301
H	-0.473578	-2.448363	-1.496121
O	-0.865073	2.084622	-0.732356
H	-1.725448	1.702789	-0.926710
O	2.180436	-0.132548	0.645531

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	0.960193
H2	O9	0.975232
H4	O15	1.019050
H5	O13	1.023195
H6	O17	1.020639
O7	H11	0.977892
O7	H8	0.980024
O9	H10	0.971097
H12	O17	0.962126
O13	H14	0.961439
O15	H16	0.961153

Solvation input


CPCM Dielectric	-0.12657984Eh
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	-457.22902867	Eh
Nuclear Repulsion	293.60626330	Eh
Electronic Energy	-750.83529196	Eh
One Electron Energy	-1226.71242167	Eh
Two Electron Energy	475.87712970	Eh
Potential Energy	-911.70013080	Eh
Kinetic Energy	454.47110213	Eh
Virial Ratio	2.00606843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52962	-0.13333	0.39629
y	-0.50317	-0.12957	-0.63274
z	-2.30337	0.24880	-2.05457
μ [Debye]			5.55640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22902867	Eh
Dispersion correction	-0.00602322	Eh
Final Single Point Energy	-457.18677681	Eh
CPCM Dielectric	-0.12657984	Eh
Nuclear Repulsion	293.6062633	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF27_orca
O	0.739859	0.246088	-1.411361
H	-0.860389	1.501984	1.013682
H	1.179689	0.338500	-2.259700
H	-0.201101	1.382066	-1.060441
H	-0.245958	-0.900752	-1.355024
H	1.664002	0.038421	-0.218483
O	-0.063740	-1.608175	1.462639
H	-0.459978	-1.696354	0.570744
O	-0.866752	1.131279	1.916370
H	-0.664050	0.189980	1.789793
H	0.806308	-1.205720	1.269589
H	1.955122	0.620707	1.201282
O	-0.916910	-1.654339	-1.185792
H	-0.473539	-2.449216	-1.495426
O	-0.861855	2.082799	-0.724964
H	-1.724296	1.718379	-0.946266
O	2.180830	-0.131074	0.645016

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	0.960036
H2	O9	0.975863
H4	O15	1.019886
H5	O13	1.023088
H6	O17	1.020525
O7	H11	0.977866
O7	H8	0.979927
O9	H10	0.971161
H12	O17	0.962055
O13	H14	0.961395
O15	H16	0.962071

Solvation input


CPCM Dielectric	-0.12673081Eh
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	-457.22904629	Eh
Nuclear Repulsion	293.58942237	Eh
Electronic Energy	-750.81846866	Eh
One Electron Energy	-1226.70248239	Eh
Two Electron Energy	475.88401372	Eh
Potential Energy	-911.69826496	Eh
Kinetic Energy	454.46921867	Eh
Virial Ratio	2.00607264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49419	-0.13285	0.36134
y	-0.49073	-0.12895	-0.61968
z	-2.33329	0.24714	-2.08616
μ [Debye]			5.60731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22904629	Eh
Dispersion correction	-0.00601857	Eh
Final Single Point Energy	-457.18680653	Eh
CPCM Dielectric	-0.12673081	Eh
Nuclear Repulsion	293.58942237	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF27_orca
O	0.734180	0.245764	-1.410697
H	-0.860260	1.488850	1.009241
H	1.169949	0.344815	-2.260274
H	-0.195805	1.383783	-1.048738
H	-0.248004	-0.904571	-1.353195
H	1.662760	0.039101	-0.219170
O	-0.058224	-1.614687	1.464341
H	-0.456984	-1.700702	0.573612
O	-0.867963	1.130157	1.917286
H	-0.654606	0.189551	1.804128
H	0.810293	-1.209803	1.270136
H	1.946708	0.622399	1.201533
O	-0.919419	-1.657380	-1.184646
H	-0.475556	-2.452324	-1.493260
O	-0.860813	2.083235	-0.712909
H	-1.720463	1.742000	-0.989694
O	2.181440	-0.125615	0.643969

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	0.959941
H2	O9	0.976353
H4	O15	1.021885
H5	O13	1.022706
H6	O17	1.020377
O7	H11	0.977736
O7	H8	0.979697
O9	H10	0.971116
H12	O17	0.962030
O13	H14	0.961350
O15	H16	0.965427

Solvation input


CPCM Dielectric	-0.12695030Eh
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	-457.22904379	Eh
Nuclear Repulsion	293.50059181	Eh
Electronic Energy	-750.72963560	Eh
One Electron Energy	-1226.54109031	Eh
Two Electron Energy	475.81145471	Eh
Potential Energy	-911.69068691	Eh
Kinetic Energy	454.46164312	Eh
Virial Ratio	2.00608940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49949	-0.13001	0.36949
y	-0.47858	-0.12865	-0.60723
z	-2.37003	0.24443	-2.12561
μ [Debye]			5.69695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22904379	Eh
Dispersion correction	-0.00601428	Eh
Final Single Point Energy	-457.18683361	Eh
CPCM Dielectric	-0.1269503	Eh
Nuclear Repulsion	293.50059181	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF27_orca
O	0.734593	0.245876	-1.410135
H	-0.859165	1.492716	1.008298
H	1.171178	0.344274	-2.259430
H	-0.197299	1.382881	-1.052023
H	-0.249308	-0.903298	-1.353702
H	1.662626	0.039929	-0.218098
O	-0.058184	-1.615294	1.464647
H	-0.457600	-1.700832	0.574156
O	-0.866128	1.130625	1.915103
H	-0.657687	0.189570	1.798007
H	0.810501	-1.211197	1.269913
H	1.946978	0.622302	1.202730
O	-0.919075	-1.657443	-1.184362
H	-0.474498	-2.451615	-1.494017
O	-0.860564	2.084345	-0.717780
H	-1.720055	1.737551	-0.976605
O	2.180918	-0.125820	0.644957

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	0.959995
H2	O9	0.976450
H4	O15	1.021612
H5	O13	1.022741
H6	O17	1.020276
O7	H11	0.977665
O7	H8	0.979706
O9	H10	0.970950
H12	O17	0.962042
O13	H14	0.961376
O15	H16	0.962279

Solvation input


CPCM Dielectric	-0.12681310Eh
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	-457.22904468	Eh
Nuclear Repulsion	293.52741882	Eh
Electronic Energy	-750.75646350	Eh
One Electron Energy	-1226.58423753	Eh
Two Electron Energy	475.82777403	Eh
Potential Energy	-911.69626538	Eh
Kinetic Energy	454.46722069	Eh
Virial Ratio	2.00607706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49388	-0.13009	0.36378
y	-0.48052	-0.13030	-0.61082
z	-2.35834	0.24633	-2.11200
μ [Debye]			5.66428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22904468	Eh
Dispersion correction	-0.00601599	Eh
Final Single Point Energy	-457.18685002	Eh
CPCM Dielectric	-0.1268131	Eh
Nuclear Repulsion	293.52741882	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF27_orca
O	0.734593	0.245876	-1.410135
H	-0.859165	1.492716	1.008298
H	1.171178	0.344274	-2.259430
H	-0.197299	1.382881	-1.052023
H	-0.249308	-0.903298	-1.353702
H	1.662626	0.039929	-0.218098
O	-0.058184	-1.615294	1.464647
H	-0.457600	-1.700832	0.574156
O	-0.866128	1.130625	1.915103
H	-0.657687	0.189570	1.798007
H	0.810501	-1.211197	1.269913
H	1.946978	0.622302	1.202730
O	-0.919075	-1.657443	-1.184362
H	-0.474498	-2.451615	-1.494017
O	-0.860564	2.084345	-0.717780
H	-1.720055	1.737551	-0.976605
O	2.180918	-0.125820	0.644957

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	0.959995
H2	O9	0.976450
H4	O15	1.021612
H5	O13	1.022741
H6	O17	1.020276
O7	H11	0.977665
O7	H8	0.979706
O9	H10	0.970950
H12	O17	0.962042
O13	H14	0.961376
O15	H16	0.962279

Solvation input


CPCM Dielectric	-0.12681425Eh
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	-457.22902815	Eh
Nuclear Repulsion	293.52741882	Eh
Electronic Energy	-750.75644697	Eh
One Electron Energy	-1226.58333955	Eh
Two Electron Energy	475.82689258	Eh
Potential Energy	-911.69512769	Eh
Kinetic Energy	454.46609954	Eh
Virial Ratio	2.00607950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49388	-0.13034	0.36353
y	-0.48052	-0.13031	-0.61083
z	-2.35834	0.24633	-2.11201
μ [Debye]			5.66420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22902815	Eh
Dispersion correction	-0.00601599	Eh
Final Single Point Energy	-457.18683349	Eh
CPCM Dielectric	-0.12681425	Eh
Nuclear Repulsion	293.52741882	Eh

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