/6H2O/6Agua-solo/acidity/water CONF43_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498908
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 CONF43_orca
O	0.227414	-0.599576	-0.727257
H	1.469284	3.176443	0.910789
H	0.784742	-0.674009	-1.507916
H	-0.417820	0.995836	-0.791692
H	-1.320053	-0.959338	-1.312914
H	1.178351	-0.167475	0.414657
O	0.044187	-3.053614	0.266166
H	0.146167	-2.136253	-0.101972
O	0.947523	2.683994	1.557273
H	1.273169	1.757935	1.462800
H	-0.880363	-3.258331	0.108757
H	1.465157	-0.372304	1.938699
O	-2.241850	-1.131340	-1.630468
H	-2.694006	-0.298955	-1.469116
O	-0.787397	1.910295	-0.740470
H	-0.375587	2.269902	0.056541
O	1.776598	0.130484	1.181201

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	0.962072
H2	O9	0.965755
H4	O15	0.987647
H5	O13	0.990018
H6	O17	1.016990
O7	H8	0.993719
O7	H11	0.959937
O9	H10	0.986182
H12	O17	0.961038
O13	H14	0.960908
O15	H16	0.966505

Solvation input


CPCM Dielectric	-0.12958511Eh
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	-457.21943153	Eh
Nuclear Repulsion	274.13152928	Eh
Electronic Energy	-731.35096080	Eh
One Electron Energy	-1187.41106102	Eh
Two Electron Energy	456.06010021	Eh
Potential Energy	-911.69821859	Eh
Kinetic Energy	454.47878706	Eh
Virial Ratio	2.00603030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58016	0.17844	0.75860
y	0.37221	0.30547	0.67768
z	-0.10070	0.44031	0.33961
μ [Debye]			2.72584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21943153	Eh
Dispersion correction	-0.00531383	Eh
Final Single Point Energy	-457.18189261	Eh
CPCM Dielectric	-0.12958511	Eh
Nuclear Repulsion	274.13152928	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF43_orca
O	0.221406	-0.598997	-0.722992
H	1.483063	3.181142	0.929730
H	0.778939	-0.671398	-1.504000
H	-0.423872	0.991667	-0.789366
H	-1.319470	-0.958963	-1.311020
H	1.174992	-0.162285	0.415972
O	0.044342	-3.049101	0.271747
H	0.145972	-2.140156	-0.116892
O	0.940400	2.682685	1.549179
H	1.268747	1.757447	1.456999
H	-0.877977	-3.261630	0.110389
H	1.465997	-0.371903	1.938455
O	-2.237802	-1.130559	-1.638874
H	-2.698524	-0.306998	-1.458931
O	-0.779629	1.911614	-0.746913
H	-0.368592	2.269938	0.051062
O	1.777522	0.131181	1.180517

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	0.962319
H2	O9	0.962632
H4	O15	0.987253
H5	O13	0.990084
H6	O17	1.016707
O7	H8	0.993755
O7	H11	0.960144
O9	H10	0.986090
H12	O17	0.961567
O13	H14	0.960675
O15	H16	0.966494

Solvation input


CPCM Dielectric	-0.12980383Eh
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	-457.21962931	Eh
Nuclear Repulsion	274.33164447	Eh
Electronic Energy	-731.55127378	Eh
One Electron Energy	-1187.82199394	Eh
Two Electron Energy	456.27072015	Eh
Potential Energy	-911.70720667	Eh
Kinetic Energy	454.48757736	Eh
Virial Ratio	2.00601128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58072	0.18656	0.76728
y	0.35654	0.30887	0.66541
z	-0.06790	0.44286	0.37496
μ [Debye]			2.75181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21962931	Eh
Dispersion correction	-0.00531744	Eh
Final Single Point Energy	-457.18197867	Eh
CPCM Dielectric	-0.12980383	Eh
Nuclear Repulsion	274.33164447	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF43_orca
O	0.209325	-0.599572	-0.719292
H	1.504857	3.190137	0.962344
H	0.768967	-0.671450	-1.499191
H	-0.420460	0.989924	-0.789802
H	-1.317376	-0.955384	-1.317839
H	1.166954	-0.160256	0.418744
O	0.052259	-3.054923	0.251933
H	0.139705	-2.130757	-0.102327
O	0.928234	2.680519	1.538195
H	1.259934	1.756436	1.448329
H	-0.874990	-3.263823	0.113998
H	1.469767	-0.369848	1.938200
O	-2.234803	-1.134230	-1.645257
H	-2.708414	-0.322712	-1.444413
O	-0.775320	1.909727	-0.751266
H	-0.349662	2.277053	0.035448
O	1.776536	0.132844	1.177201

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	0.962605
H2	O9	0.961150
H4	O15	0.986635
H5	O13	0.990384
H6	O17	1.016245
O7	H8	0.993594
O7	H11	0.960446
O9	H10	0.985916
H12	O17	0.962250
O13	H14	0.960837
O15	H16	0.966971

Solvation input


CPCM Dielectric	-0.13040020Eh
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	-457.21990150	Eh
Nuclear Repulsion	274.58298488	Eh
Electronic Energy	-731.80288638	Eh
One Electron Energy	-1188.34432289	Eh
Two Electron Energy	456.54143651	Eh
Potential Energy	-911.71590917	Eh
Kinetic Energy	454.49600766	Eh
Virial Ratio	2.00599322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60454	0.20349	0.80803
y	0.38620	0.31234	0.69854
z	0.03001	0.44897	0.47898
μ [Debye]			2.97541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2199015	Eh
Dispersion correction	-0.00532218	Eh
Final Single Point Energy	-457.18205966	Eh
CPCM Dielectric	-0.1304002	Eh
Nuclear Repulsion	274.58298488	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF43_orca
O	0.199024	-0.599202	-0.716965
H	1.522001	3.200067	0.991375
H	0.760643	-0.668198	-1.495648
H	-0.420673	0.991368	-0.792158
H	-1.319015	-0.957512	-1.319695
H	1.161319	-0.165085	0.422376
O	0.055677	-3.054718	0.250257
H	0.138272	-2.131928	-0.110058
O	0.917976	2.678983	1.532695
H	1.253980	1.756315	1.444245
H	-0.870669	-3.269299	0.116084
H	1.474740	-0.366611	1.939430
O	-2.235281	-1.139307	-1.652041
H	-2.718563	-0.337784	-1.432602
O	-0.769491	1.914265	-0.756943
H	-0.328297	2.287247	0.019769
O	1.773867	0.135073	1.174841

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	0.962561
H2	O9	0.964055
H4	O15	0.987245
H5	O13	0.991487
H6	O17	1.015635
O7	H8	0.994078
O7	H11	0.960294
O9	H10	0.985920
H12	O17	0.962164
O13	H14	0.961329
O15	H16	0.968013

Solvation input


CPCM Dielectric	-0.13094487Eh
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	-457.22005421	Eh
Nuclear Repulsion	274.61135685	Eh
Electronic Energy	-731.83141107	Eh
One Electron Energy	-1188.43116957	Eh
Two Electron Energy	456.59975850	Eh
Potential Energy	-911.71104215	Eh
Kinetic Energy	454.49098794	Eh
Virial Ratio	2.00600467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.63896	0.21357	0.85253
y	0.38445	0.31493	0.69938
z	0.07680	0.45727	0.53407
μ [Debye]			3.11428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22005421	Eh
Dispersion correction	-0.00531888	Eh
Final Single Point Energy	-457.18210134	Eh
CPCM Dielectric	-0.13094487	Eh
Nuclear Repulsion	274.61135685	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF43_orca
O	0.196394	-0.599114	-0.717050
H	1.515251	3.199738	0.989869
H	0.758137	-0.667064	-1.495513
H	-0.423774	0.994101	-0.794686
H	-1.322295	-0.961437	-1.317815
H	1.161346	-0.163847	0.421559
O	0.056428	-3.054920	0.253037
H	0.139822	-2.135200	-0.116048
O	0.923903	2.681381	1.541537
H	1.255397	1.757336	1.449020
H	-0.868332	-3.272508	0.115354
H	1.472991	-0.366732	1.938645
O	-2.239504	-1.144346	-1.649006
H	-2.721475	-0.341978	-1.435421
O	-0.758311	1.923718	-0.763498
H	-0.322459	2.288656	0.019652
O	1.771987	0.135881	1.175309

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	0.962381
H2	O9	0.960585
H4	O15	0.988471
H5	O13	0.992177
H6	O17	1.015312
O7	H8	0.994517
O7	H11	0.959939
O9	H10	0.986056
H12	O17	0.961613
O13	H14	0.960057
O15	H16	0.967714

Solvation input


CPCM Dielectric	-0.13073539Eh
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	-457.21996145	Eh
Nuclear Repulsion	274.41191807	Eh
Electronic Energy	-731.63187952	Eh
One Electron Energy	-1188.00958815	Eh
Two Electron Energy	456.37770863	Eh
Potential Energy	-911.71484388	Eh
Kinetic Energy	454.49488243	Eh
Virial Ratio	2.00599584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61724	0.21229	0.82953
y	0.36658	0.31453	0.68111
z	0.05659	0.45633	0.51291
μ [Debye]			3.02367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21996145	Eh
Dispersion correction	-0.00531315	Eh
Final Single Point Energy	-457.18211703	Eh
CPCM Dielectric	-0.13073539	Eh
Nuclear Repulsion	274.41191807	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF43_orca
O	0.196394	-0.599114	-0.717050
H	1.515251	3.199738	0.989869
H	0.758137	-0.667064	-1.495513
H	-0.423774	0.994101	-0.794686
H	-1.322295	-0.961437	-1.317815
H	1.161346	-0.163847	0.421559
O	0.056428	-3.054920	0.253037
H	0.139822	-2.135200	-0.116048
O	0.923903	2.681381	1.541537
H	1.255397	1.757336	1.449020
H	-0.868332	-3.272508	0.115354
H	1.472991	-0.366732	1.938645
O	-2.239504	-1.144346	-1.649006
H	-2.721475	-0.341978	-1.435421
O	-0.758311	1.923718	-0.763498
H	-0.322459	2.288656	0.019652
O	1.771987	0.135881	1.175309

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	0.962381
H2	O9	0.960585
H4	O15	0.988471
H5	O13	0.992177
H6	O17	1.015312
O7	H8	0.994517
O7	H11	0.959939
O9	H10	0.986056
H12	O17	0.961613
O13	H14	0.960057
O15	H16	0.967714

Solvation input


CPCM Dielectric	-0.13073860Eh
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	-457.21994599	Eh
Nuclear Repulsion	274.41191807	Eh
Electronic Energy	-731.63186406	Eh
One Electron Energy	-1188.00900998	Eh
Two Electron Energy	456.37714592	Eh
Potential Energy	-911.71372528	Eh
Kinetic Energy	454.49377929	Eh
Virial Ratio	2.00599825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61724	0.21234	0.82958
y	0.36658	0.31495	0.68152
z	0.05659	0.45627	0.51286
μ [Debye]			3.02430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21994599	Eh
Dispersion correction	-0.00531315	Eh
Final Single Point Energy	-457.18210157	Eh
CPCM Dielectric	-0.1307386	Eh
Nuclear Repulsion	274.41191807	Eh

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