/7H2O/7H2O-solo/gas CONF13

Title:	/7H2O/7H2O-solo/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496185
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.617211	1.192543	0.534072
H	-2.894264	1.436967	-0.350124
H	-1.754262	1.627330	0.664269
H	1.884635	0.880943	-1.430820
O	0.014903	2.071608	0.700747
H	0.395738	1.825117	-0.177322
O	-0.117432	-1.319158	-1.595038
H	-0.488592	-1.902579	-2.258622
H	0.294652	2.969647	0.884625
H	-0.722693	-1.359041	-0.780850
O	1.004587	1.217235	-1.627479
H	0.490370	0.406835	-1.804956
O	2.327217	-1.284183	-0.351625
H	1.519292	-1.512307	-0.850438
H	2.855779	-2.081907	-0.306797
O	-1.485834	-1.349796	0.557747
H	-0.768609	-1.185323	1.206687
H	-2.040131	-0.545936	0.594204
O	0.751103	-0.525348	1.952557
H	0.612279	0.415975	1.787092
H	1.426962	-0.791060	1.310493

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.975024
O1	H2	0.958282
H4	O11	0.962420
O5	H9	0.958407
O5	H6	0.988331
O7	H10	1.015300
O7	H8	0.958375
O11	H12	0.976046
O13	H15	0.957993
O13	H14	0.976523
O16	H18	0.977121
O16	H17	0.981115
O19	H21	0.969347
O19	H20	0.965785

Total SCF energy

	Value	Units
Total Energy	-533.96812556	Eh
Nuclear Repulsion	396.58949064	Eh
Electronic Energy	-930.55761620	Eh
One Electron Energy	-1526.25560370	Eh
Two Electron Energy	595.69798750	Eh
Potential Energy	-1064.73033172	Eh
Kinetic Energy	530.76220616	Eh
Virial Ratio	2.00604022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87938	-0.11128	0.76810
y	0.14888	0.08210	0.23098
z	-1.54363	0.12888	-1.41475
μ [Debye]			4.13372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96812556	Eh
Dispersion correction	-0.00763435	Eh
Final Single Point Energy	-533.91646529	Eh
Nuclear Repulsion	396.58949064	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.612973	1.192062	0.538944
H	-2.899673	1.442421	-0.340702
H	-1.749951	1.627627	0.662500
H	1.885414	0.879937	-1.430177
O	0.016535	2.069569	0.699870
H	0.393204	1.822865	-0.180625
O	-0.117784	-1.318900	-1.596181
H	-0.487581	-1.902687	-2.260053
H	0.294564	2.968686	0.880666
H	-0.720443	-1.364634	-0.780155
O	1.005538	1.217679	-1.624840
H	0.491792	0.407699	-1.805511
O	2.322942	-1.285380	-0.345063
H	1.521419	-1.512773	-0.853752
H	2.858164	-2.078954	-0.306792
O	-1.486407	-1.351222	0.555398
H	-0.770465	-1.185801	1.205468
H	-2.039474	-0.546388	0.590640
O	0.748845	-0.523837	1.952014
H	0.609217	0.417632	1.787016
H	1.425608	-0.788033	1.309753

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974572
O1	H2	0.958464
H4	O11	0.962364
O5	H9	0.958331
O5	H6	0.988946
O7	H10	1.015474
O7	H8	0.958271
O11	H12	0.976035
O13	H15	0.957960
O13	H14	0.976172
O16	H18	0.977181
O16	H17	0.981085
O19	H21	0.969694
O19	H20	0.965963

Total SCF energy

	Value	Units
Total Energy	-533.96822934	Eh
Nuclear Repulsion	396.76888300	Eh
Electronic Energy	-930.73711234	Eh
One Electron Energy	-1526.62636243	Eh
Two Electron Energy	595.88925009	Eh
Potential Energy	-1064.73277433	Eh
Kinetic Energy	530.76454499	Eh
Virial Ratio	2.00603598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88097	-0.10805	0.77293
y	0.15620	0.08089	0.23709
z	-1.56651	0.13038	-1.43613
μ [Debye]			4.18903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96822934	Eh
Dispersion correction	-0.00763797	Eh
Final Single Point Energy	-533.91648156	Eh
Nuclear Repulsion	396.768883	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.607544	1.189903	0.547086
H	-2.908282	1.452007	-0.324890
H	-1.743524	1.625164	0.662960
H	1.884853	0.877957	-1.427576
O	0.015852	2.068973	0.694217
H	0.399187	1.818083	-0.183198
O	-0.114998	-1.321628	-1.598979
H	-0.487234	-1.904388	-2.262236
H	0.294215	2.968150	0.873744
H	-0.721026	-1.359599	-0.784542
O	1.006025	1.217678	-1.623488
H	0.491898	0.408028	-1.804566
O	2.320773	-1.283677	-0.340922
H	1.519652	-1.517369	-0.846326
H	2.863015	-2.072456	-0.303358
O	-1.486090	-1.354355	0.549719
H	-0.771494	-1.189246	1.201418
H	-2.038116	-0.548714	0.587111
O	0.745376	-0.521248	1.950813
H	0.604701	0.420032	1.784437
H	1.421251	-0.785714	1.306981

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974376
O1	H2	0.958897
H4	O11	0.962357
O5	H9	0.958246
O5	H6	0.989823
O7	H10	1.015884
O7	H8	0.958164
O11	H12	0.976037
O13	H15	0.957919
O13	H14	0.975623
O16	H18	0.977337
O16	H17	0.981132
O19	H21	0.970190
O19	H20	0.966167

Total SCF energy

	Value	Units
Total Energy	-533.96834859	Eh
Nuclear Repulsion	396.97633859	Eh
Electronic Energy	-930.94468718	Eh
One Electron Energy	-1527.04168073	Eh
Two Electron Energy	596.09699355	Eh
Potential Energy	-1064.73298670	Eh
Kinetic Energy	530.76463812	Eh
Virial Ratio	2.00603603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87424	-0.10263	0.77160
y	0.16701	0.07703	0.24404
z	-1.56228	0.12535	-1.43694
μ [Debye]			4.19182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96834859	Eh
Dispersion correction	-0.00764592	Eh
Final Single Point Energy	-533.91649139	Eh
Nuclear Repulsion	396.97633859	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.606171	1.189472	0.552460
H	-2.911277	1.457617	-0.315715
H	-1.739828	1.622100	0.667735
H	1.885224	0.874067	-1.423173
O	0.016431	2.069599	0.690191
H	0.398170	1.818801	-0.188200
O	-0.114706	-1.321175	-1.600846
H	-0.485119	-1.903961	-2.265267
H	0.294934	2.968838	0.869613
H	-0.719957	-1.364701	-0.785841
O	1.008111	1.215700	-1.624194
H	0.492266	0.407133	-1.805868
O	2.321490	-1.279101	-0.342473
H	1.518069	-1.517262	-0.842898
H	2.863411	-2.067628	-0.298260
O	-1.486966	-1.354559	0.546834
H	-0.772635	-1.190766	1.199248
H	-2.038176	-0.548268	0.584881
O	0.742650	-0.521102	1.949926
H	0.603225	0.420036	1.782333
H	1.419349	-0.787252	1.307916

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.975195
O1	H2	0.958498
H4	O11	0.962523
O5	H9	0.958325
O5	H6	0.990048
O7	H10	1.016099
O7	H8	0.958280
O11	H12	0.976157
O13	H15	0.957814
O13	H14	0.976028
O16	H18	0.977438
O16	H17	0.981194
O19	H21	0.970018
O19	H20	0.966058

Total SCF energy

	Value	Units
Total Energy	-533.96842230	Eh
Nuclear Repulsion	397.04138536	Eh
Electronic Energy	-931.00980766	Eh
One Electron Energy	-1527.17388507	Eh
Two Electron Energy	596.16407742	Eh
Potential Energy	-1064.73185977	Eh
Kinetic Energy	530.76343747	Eh
Virial Ratio	2.00603844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87063	-0.10068	0.76996
y	0.15905	0.07814	0.23720
z	-1.54593	0.12193	-1.42401
μ [Debye]			4.15868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9684223	Eh
Dispersion correction	-0.00764827	Eh
Final Single Point Energy	-533.91649699	Eh
Nuclear Repulsion	397.04138536	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.604423	1.188766	0.558770
H	-2.914461	1.460732	-0.305816
H	-1.736777	1.621048	0.672760
H	1.886235	0.869081	-1.419548
O	0.017261	2.070483	0.686296
H	0.396949	1.819817	-0.193092
O	-0.112776	-1.323292	-1.600950
H	-0.483556	-1.904637	-2.266653
H	0.295649	2.969902	0.865522
H	-0.722820	-1.361666	-0.789187
O	1.010500	1.211728	-1.625759
H	0.493692	0.403890	-1.808704
O	2.321507	-1.276008	-0.339338
H	1.522832	-1.512401	-0.849374
H	2.864000	-2.064097	-0.294320
O	-1.488398	-1.354833	0.544281
H	-0.774450	-1.191512	1.197239
H	-2.040623	-0.549117	0.583236
O	0.739306	-0.521907	1.949836
H	0.600097	0.419045	1.781982
H	1.418751	-0.787422	1.311211

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.976049
O1	H2	0.957913
H4	O11	0.962726
O5	H9	0.958424
O5	H6	0.990111
O7	H10	1.016162
O7	H8	0.958436
O11	H12	0.976300
O13	H15	0.957815
O13	H14	0.976678
O16	H18	0.977573
O16	H17	0.981198
O19	H21	0.969529
O19	H20	0.965891

Total SCF energy

	Value	Units
Total Energy	-533.96848549	Eh
Nuclear Repulsion	397.08258865	Eh
Electronic Energy	-931.05107413	Eh
One Electron Energy	-1527.26428694	Eh
Two Electron Energy	596.21321281	Eh
Potential Energy	-1064.72996165	Eh
Kinetic Energy	530.76147616	Eh
Virial Ratio	2.00604228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86529	-0.09887	0.76642
y	0.16879	0.07547	0.24427
z	-1.54904	0.12317	-1.42587
μ [Debye]			4.16124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96848549	Eh
Dispersion correction	-0.00764794	Eh
Final Single Point Energy	-533.91650047	Eh
Nuclear Repulsion	397.08258865	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.603099	1.188795	0.560030
H	-2.917503	1.460655	-0.303444
H	-1.737064	1.623924	0.670085
H	1.886578	0.869454	-1.421082
O	0.016627	2.070778	0.686417
H	0.399759	1.818067	-0.190844
O	-0.112735	-1.322944	-1.601358
H	-0.482484	-1.905149	-2.266734
H	0.295289	2.970115	0.865165
H	-0.720867	-1.364043	-0.788359
O	1.010667	1.211971	-1.626067
H	0.494349	0.403921	-1.808994
O	2.321378	-1.276327	-0.339372
H	1.521532	-1.513259	-0.846626
H	2.864917	-2.063947	-0.296947
O	-1.488824	-1.354893	0.543893
H	-0.774669	-1.191322	1.196488
H	-2.040605	-0.548914	0.582368
O	0.739360	-0.522086	1.950629
H	0.598562	0.418818	1.783551
H	1.417325	-0.786013	1.309591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.975431
O1	H2	0.958303
H4	O11	0.962578
O5	H9	0.958337
O5	H6	0.990071
O7	H10	1.016111
O7	H8	0.958333
O11	H12	0.976213
O13	H15	0.957904
O13	H14	0.976318
O16	H18	0.977520
O16	H17	0.981149
O19	H21	0.969651
O19	H20	0.965940

Total SCF energy

	Value	Units
Total Energy	-533.96847803	Eh
Nuclear Repulsion	397.06983563	Eh
Electronic Energy	-931.03831366	Eh
One Electron Energy	-1527.23690803	Eh
Two Electron Energy	596.19859437	Eh
Potential Energy	-1064.73171242	Eh
Kinetic Energy	530.76323438	Eh
Virial Ratio	2.00603893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86430	-0.09909	0.76521
y	0.16790	0.07590	0.24380
z	-1.55163	0.12339	-1.42824
μ [Debye]			4.16487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96847803	Eh
Dispersion correction	-0.00764727	Eh
Final Single Point Energy	-533.91650528	Eh
Nuclear Repulsion	397.06983563	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF13_orca
O	-2.603099	1.188795	0.560030
H	-2.917503	1.460655	-0.303444
H	-1.737064	1.623924	0.670085
H	1.886578	0.869454	-1.421082
O	0.016627	2.070778	0.686417
H	0.399759	1.818067	-0.190844
O	-0.112735	-1.322944	-1.601358
H	-0.482484	-1.905149	-2.266734
H	0.295289	2.970115	0.865165
H	-0.720867	-1.364043	-0.788359
O	1.010667	1.211971	-1.626067
H	0.494349	0.403921	-1.808994
O	2.321378	-1.276327	-0.339372
H	1.521532	-1.513259	-0.846626
H	2.864917	-2.063947	-0.296947
O	-1.488824	-1.354893	0.543893
H	-0.774669	-1.191322	1.196488
H	-2.040605	-0.548914	0.582368
O	0.739360	-0.522086	1.950629
H	0.598562	0.418818	1.783551
H	1.417325	-0.786013	1.309591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.975431
O1	H2	0.958303
H4	O11	0.962578
O5	H9	0.958337
O5	H6	0.990071
O7	H10	1.016111
O7	H8	0.958333
O11	H12	0.976213
O13	H15	0.957904
O13	H14	0.976318
O16	H18	0.977520
O16	H17	0.981149
O19	H21	0.969651
O19	H20	0.965940

Total SCF energy

	Value	Units
Total Energy	-533.96847814	Eh
Nuclear Repulsion	397.06983563	Eh
Electronic Energy	-931.03831377	Eh
One Electron Energy	-1527.23694112	Eh
Two Electron Energy	596.19862735	Eh
Potential Energy	-1064.73172113	Eh
Kinetic Energy	530.76324298	Eh
Virial Ratio	2.00603892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86430	-0.09912	0.76518
y	0.16790	0.07590	0.24381
z	-1.55163	0.12340	-1.42822
μ [Debye]			4.16480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96847814	Eh
Dispersion correction	-0.00764727	Eh
Final Single Point Energy	-533.91650539	Eh
Nuclear Repulsion	397.06983563	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