/6H2O/6Agua-solo/acidity/gas CONF40

Title:	/6H2O/6Agua-solo/acidity/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498840
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 )
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/gas CONF40_orca
O	0.592476	-0.135864	-1.374837
H	1.489506	0.395609	1.467040
H	0.681816	-0.218395	-2.323863
H	-0.359043	0.943617	-0.712359
H	0.197560	-1.376718	-0.447195
H	1.815157	0.523208	-0.699572
O	-2.769544	-0.470467	-0.670175
H	-2.265327	0.313525	-0.357404
O	0.769636	0.095240	2.045640
H	0.463394	-0.714262	1.599372
H	-2.209130	-0.780245	-1.385210
H	2.049470	1.918876	-0.096333
O	-0.157440	-1.988088	0.268325
H	-1.089611	-1.749549	0.299779
O	-0.939946	1.482987	-0.086772
H	-0.586505	1.223338	0.775900
O	2.473906	1.059511	-0.137045

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	0.956788
H2	O9	0.971191
H4	O15	1.009816
H5	O13	1.005866
H6	O17	1.018827
O7	H8	0.983211
O7	H11	0.959844
O9	H10	0.973772
H12	O17	0.959329
O13	H14	0.962722
O15	H16	0.967751

Total SCF energy

	Value	Units
Total Energy	-457.11703371	Eh
Nuclear Repulsion	294.48489024	Eh
Electronic Energy	-751.60192395	Eh
One Electron Energy	-1227.83845974	Eh
Two Electron Energy	476.23653579	Eh
Potential Energy	-911.59778510	Eh
Kinetic Energy	454.48075139	Eh
Virial Ratio	2.00580065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20497	-0.25676	-0.05178
y	0.33573	-0.05102	0.28472
z	-1.64896	0.66042	-0.98854
μ [Debye]			2.61813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11703371	Eh
Dispersion correction	-0.00631646	Eh
Final Single Point Energy	-457.07398377	Eh
Nuclear Repulsion	294.48489024	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.590609	-0.135704	-1.375317
H	1.487232	0.398064	1.466043
H	0.680353	-0.218991	-2.324237
H	-0.360192	0.944746	-0.711716
H	0.200203	-1.375150	-0.443868
H	1.813969	0.520064	-0.697438
O	-2.769442	-0.469635	-0.674100
H	-2.264943	0.311968	-0.356320
O	0.772131	0.092235	2.047852
H	0.464230	-0.714775	1.598106
H	-2.205246	-0.779601	-1.385568
H	2.047177	1.917260	-0.096543
O	-0.158002	-1.988658	0.268474
H	-1.089612	-1.747933	0.299263
O	-0.940979	1.483607	-0.085931
H	-0.585618	1.225364	0.776423
O	2.474507	1.059464	-0.139830

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	0.956786
H2	O9	0.971289
H4	O15	1.009600
H5	O13	1.006049
H6	O17	1.018916
O7	H8	0.983060
O7	H11	0.959470
O9	H10	0.973827
H12	O17	0.959322
O13	H14	0.962701
O15	H16	0.967794

Total SCF energy

	Value	Units
Total Energy	-457.11699603	Eh
Nuclear Repulsion	294.42435835	Eh
Electronic Energy	-751.54135438	Eh
One Electron Energy	-1227.70101705	Eh
Two Electron Energy	476.15966267	Eh
Potential Energy	-911.59782066	Eh
Kinetic Energy	454.48082463	Eh
Virial Ratio	2.00580040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20560	-0.25763	-0.05203
y	0.34052	-0.05207	0.28845
z	-1.63947	0.65610	-0.98337
μ [Debye]			2.60819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11699603	Eh
Dispersion correction	-0.00631758	Eh
Final Single Point Energy	-457.07398277	Eh
Nuclear Repulsion	294.42435835	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.590089	-0.136122	-1.375132
H	1.488605	0.396677	1.466981
H	0.679449	-0.219545	-2.324075
H	-0.360876	0.944642	-0.710981
H	0.198557	-1.375590	-0.444850
H	1.813566	0.521969	-0.700091
O	-2.767336	-0.470723	-0.673956
H	-2.265624	0.313478	-0.358474
O	0.769708	0.094362	2.045807
H	0.465260	-0.715705	1.599213
H	-2.203430	-0.779026	-1.386283
H	2.048056	1.917611	-0.096750
O	-0.157669	-1.987573	0.269752
H	-1.089876	-1.749082	0.299940
O	-0.940338	1.483874	-0.084386
H	-0.584977	1.224382	0.777582
O	2.473213	1.058700	-0.139003

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	0.956785
H2	O9	0.971209
H4	O15	1.009539
H5	O13	1.006020
H6	O17	1.018840
O7	H8	0.982962
O7	H11	0.959401
O9	H10	0.973829
H12	O17	0.959308
O13	H14	0.962704
O15	H16	0.967784

Total SCF energy

	Value	Units
Total Energy	-457.11706796	Eh
Nuclear Repulsion	294.52267285	Eh
Electronic Energy	-751.63974080	Eh
One Electron Energy	-1227.91078700	Eh
Two Electron Energy	476.27104620	Eh
Potential Energy	-911.59804543	Eh
Kinetic Energy	454.48097747	Eh
Virial Ratio	2.00580022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20836	-0.25776	-0.04940
y	0.33764	-0.05178	0.28586
z	-1.64407	0.65925	-0.98483
μ [Debye]			2.60958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11706796	Eh
Dispersion correction	-0.00631878	Eh
Final Single Point Energy	-457.07398854	Eh
Nuclear Repulsion	294.52267285	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.589162	-0.136630	-1.375157
H	1.490176	0.394074	1.466243
H	0.678538	-0.220250	-2.324064
H	-0.360292	0.946237	-0.709884
H	0.195134	-1.376669	-0.447623
H	1.812734	0.523065	-0.702069
O	-2.768049	-0.468715	-0.679254
H	-2.265392	0.312198	-0.357182
O	0.772653	0.093792	2.047706
H	0.461701	-0.713444	1.600233
H	-2.198346	-0.778593	-1.386663
H	2.047890	1.917976	-0.097815
O	-0.155687	-1.986462	0.271448
H	-1.088693	-1.751236	0.303513
O	-0.940048	1.485156	-0.083571
H	-0.587019	1.223360	0.778677
O	2.471916	1.058467	-0.139242

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	0.956768
H2	O9	0.971137
H4	O15	1.009365
H5	O13	1.005975
H6	O17	1.018799
O7	H8	0.982965
O7	H11	0.959694
O9	H10	0.973937
H12	O17	0.959307
O13	H14	0.962735
O15	H16	0.967801

Total SCF energy

	Value	Units
Total Energy	-457.11701509	Eh
Nuclear Repulsion	294.48095388	Eh
Electronic Energy	-751.59796896	Eh
One Electron Energy	-1227.82378966	Eh
Two Electron Energy	476.22582070	Eh
Potential Energy	-911.59866608	Eh
Kinetic Energy	454.48165099	Eh
Virial Ratio	2.00579861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20293	-0.25434	-0.05141
y	0.33028	-0.05018	0.28010
z	-1.64133	0.65789	-0.98344
μ [Debye]			2.60240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11701509	Eh
Dispersion correction	-0.0063181	Eh
Final Single Point Energy	-457.07398427	Eh
Nuclear Repulsion	294.48095388	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.587310	-0.136661	-1.375257
H	1.490106	0.394539	1.466347
H	0.677001	-0.220761	-2.324099
H	-0.361186	0.947260	-0.708844
H	0.197038	-1.375755	-0.445036
H	1.811565	0.521070	-0.700773
O	-2.764922	-0.470903	-0.678947
H	-2.266801	0.314217	-0.360457
O	0.772075	0.093800	2.047001
H	0.463379	-0.714566	1.599983
H	-2.195806	-0.777661	-1.388185
H	2.046346	1.917160	-0.098601
O	-0.156495	-1.986928	0.271694
H	-1.089050	-1.749976	0.302944
O	-0.940038	1.485721	-0.081546
H	-0.585980	1.223361	0.780105
O	2.471838	1.058415	-0.141024

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	0.956775
H2	O9	0.971170
H4	O15	1.009214
H5	O13	1.006091
H6	O17	1.018832
O7	H8	0.982840
O7	H11	0.959694
O9	H10	0.973948
H12	O17	0.959315
O13	H14	0.962695
O15	H16	0.967798

Total SCF energy

	Value	Units
Total Energy	-457.11706689	Eh
Nuclear Repulsion	294.52800981	Eh
Electronic Energy	-751.64507669	Eh
One Electron Energy	-1227.91949108	Eh
Two Electron Energy	476.27441438	Eh
Potential Energy	-911.59740014	Eh
Kinetic Energy	454.48033325	Eh
Virial Ratio	2.00580165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20336	-0.25634	-0.05299
y	0.33544	-0.05129	0.28415
z	-1.64130	0.65844	-0.98286
μ [Debye]			2.60402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11706689	Eh
Dispersion correction	-0.00632016	Eh
Final Single Point Energy	-457.07398927	Eh
Nuclear Repulsion	294.52800981	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.583847	-0.137387	-1.375414
H	1.489364	0.396663	1.467761
H	0.673735	-0.222523	-2.324168
H	-0.364690	0.947638	-0.707265
H	0.199134	-1.374641	-0.440989
H	1.809291	0.521138	-0.703121
O	-2.764962	-0.468337	-0.686758
H	-2.266144	0.312580	-0.359670
O	0.769403	0.094285	2.045226
H	0.468879	-0.718140	1.599997
H	-2.187748	-0.776793	-1.388695
H	2.045695	1.915963	-0.099031
O	-0.157055	-1.987058	0.273649
H	-1.089658	-1.750113	0.302371
O	-0.939817	1.487450	-0.078210
H	-0.583101	1.224833	0.782280
O	2.470207	1.056777	-0.142653

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	0.956798
H2	O9	0.971207
H4	O15	1.008900
H5	O13	1.006297
H6	O17	1.018746
O7	H8	0.982668
O7	H11	0.959707
O9	H10	0.973950
H12	O17	0.959330
O13	H14	0.962661
O15	H16	0.967810

Total SCF energy

	Value	Units
Total Energy	-457.11710604	Eh
Nuclear Repulsion	294.56769395	Eh
Electronic Energy	-751.68479998	Eh
One Electron Energy	-1227.99691064	Eh
Two Electron Energy	476.31211066	Eh
Potential Energy	-911.59716151	Eh
Kinetic Energy	454.48005547	Eh
Virial Ratio	2.00580235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22275	-0.25769	-0.03494
y	0.33000	-0.05058	0.27942
z	-1.62682	0.65793	-0.96889
μ [Debye]			2.56464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11710604	Eh
Dispersion correction	-0.00632257	Eh
Final Single Point Energy	-457.07398828	Eh
Nuclear Repulsion	294.56769395	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.582139	-0.137802	-1.375529
H	1.489289	0.396061	1.466645
H	0.672233	-0.223113	-2.324251
H	-0.364238	0.949825	-0.705733
H	0.196655	-1.375157	-0.442552
H	1.808050	0.520606	-0.703611
O	-2.761669	-0.470351	-0.688085
H	-2.267963	0.314381	-0.362889
O	0.773002	0.092512	2.048009
H	0.466461	-0.716461	1.600561
H	-2.183232	-0.775419	-1.390479
H	2.044827	1.915549	-0.100093
O	-0.155859	-1.986164	0.275123
H	-1.089127	-1.751915	0.304776
O	-0.939874	1.488515	-0.076558
H	-0.583709	1.224878	0.783847
O	2.469395	1.056399	-0.143866

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	0.956801
H2	O9	0.971181
H4	O15	1.008665
H5	O13	1.006307
H6	O17	1.018708
O7	H8	0.982498
O7	H11	0.959694
O9	H10	0.973968
H12	O17	0.959329
O13	H14	0.962674
O15	H16	0.967809

Total SCF energy

	Value	Units
Total Energy	-457.11709329	Eh
Nuclear Repulsion	294.56201370	Eh
Electronic Energy	-751.67910700	Eh
One Electron Energy	-1227.98535449	Eh
Two Electron Energy	476.30624749	Eh
Potential Energy	-911.59763980	Eh
Kinetic Energy	454.48054651	Eh
Virial Ratio	2.00580123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20963	-0.25660	-0.04697
y	0.33625	-0.05195	0.28430
z	-1.63456	0.65762	-0.97694
μ [Debye]			2.58896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11709329	Eh
Dispersion correction	-0.0063226	Eh
Final Single Point Energy	-457.0739921	Eh
Nuclear Repulsion	294.5620137	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF40_orca
O	0.582139	-0.137802	-1.375529
H	1.489289	0.396061	1.466645
H	0.672233	-0.223113	-2.324251
H	-0.364238	0.949825	-0.705733
H	0.196655	-1.375157	-0.442552
H	1.808050	0.520606	-0.703611
O	-2.761669	-0.470351	-0.688085
H	-2.267963	0.314381	-0.362889
O	0.773002	0.092512	2.048009
H	0.466461	-0.716461	1.600561
H	-2.183232	-0.775419	-1.390479
H	2.044827	1.915549	-0.100093
O	-0.155859	-1.986164	0.275123
H	-1.089127	-1.751915	0.304776
O	-0.939874	1.488515	-0.076558
H	-0.583709	1.224878	0.783847
O	2.469395	1.056399	-0.143866

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	0.956801
H2	O9	0.971181
H4	O15	1.008665
H5	O13	1.006307
H6	O17	1.018708
O7	H8	0.982498
O7	H11	0.959694
O9	H10	0.973968
H12	O17	0.959329
O13	H14	0.962674
O15	H16	0.967809

Total SCF energy

	Value	Units
Total Energy	-457.11709589	Eh
Nuclear Repulsion	294.56201370	Eh
Electronic Energy	-751.67910960	Eh
One Electron Energy	-1227.98548358	Eh
Two Electron Energy	476.30637398	Eh
Potential Energy	-911.59780273	Eh
Kinetic Energy	454.48070684	Eh
Virial Ratio	2.00580088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20963	-0.25648	-0.04685
y	0.33625	-0.05202	0.28423
z	-1.63456	0.65767	-0.97689
μ [Debye]			2.58877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11709589	Eh
Dispersion correction	-0.0063226	Eh
Final Single Point Energy	-457.07399469	Eh
Nuclear Repulsion	294.5620137	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges