/6H2O/6Agua-solo/gas CONF2_orca

Title:	/6H2O/6Agua-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499030
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.678476	-0.993900	0.035042
H	-3.231918	-0.993784	0.817536
H	-1.847613	-1.446796	0.292617
H	0.803717	1.064580	2.548374
H	0.122580	-1.033584	1.177097
H	0.703657	-0.016007	-2.707013
O	-1.266907	1.253532	-0.626135
H	-1.920305	0.546976	-0.436600
O	2.636380	0.852932	-0.074273
H	3.258538	0.131818	0.035456
H	-0.842931	1.421526	0.225606
H	2.063184	0.587785	-0.827410
O	-0.144585	-1.810715	0.657879
H	0.245062	-1.650830	-0.209873
O	0.607827	0.742906	1.667820
H	1.424398	0.865310	1.128856
O	0.733728	-0.039753	-1.748895
H	-0.053343	0.480287	-1.425941

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	H2	0.958434
O1	H3	0.980710
H4	O15	0.957717
H5	O13	0.972058
H6	O17	0.958884
O7	H8	0.980854
O7	H11	0.966147
O9	H12	0.982890
O9	H10	0.958711
O13	H14	0.964563
O15	H16	0.986029
O17	H18	0.997107

Total SCF energy

	Value	Units
Total Energy	-457.68089073	Eh
Nuclear Repulsion	300.84397419	Eh
Electronic Energy	-758.52486493	Eh
One Electron Energy	-1230.07460801	Eh
Two Electron Energy	471.54974308	Eh
Potential Energy	-912.62667247	Eh
Kinetic Energy	454.94578174	Eh
Virial Ratio	2.00601194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78998	-0.05748	0.73251
y	-0.04388	0.03457	-0.00931
z	0.66242	-0.09851	0.56391
μ [Debye]			2.34982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68089073	Eh
Dispersion correction	-0.00612473	Eh
Final Single Point Energy	-457.63828152	Eh
Nuclear Repulsion	300.84397419	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.680266	-0.996629	0.033759
H	-3.233430	-0.992411	0.815614
H	-1.846736	-1.441798	0.296950
H	0.804375	1.063641	2.549148
H	0.117794	-1.030663	1.175483
H	0.703470	-0.013278	-2.707139
O	-1.267585	1.251519	-0.626714
H	-1.920572	0.544492	-0.437634
O	2.638331	0.855820	-0.075971
H	3.262065	0.135790	0.034329
H	-0.845020	1.419912	0.225013
H	2.061603	0.586968	-0.825007
O	-0.143348	-1.810597	0.657438
H	0.244807	-1.650313	-0.210246
O	0.607085	0.750541	1.665490
H	1.432008	0.852354	1.134686
O	0.733026	-0.040596	-1.749847
H	-0.054615	0.477534	-1.425219

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	H2	0.957761
O1	H3	0.980927
H4	O15	0.958022
H5	O13	0.972041
H6	O17	0.958138
O7	H8	0.980832
O7	H11	0.965586
O9	H12	0.982828
O9	H10	0.958986
O13	H14	0.963966
O15	H16	0.986213
O17	H18	0.997106

Total SCF energy

	Value	Units
Total Energy	-457.68084271	Eh
Nuclear Repulsion	300.77476358	Eh
Electronic Energy	-758.45560629	Eh
One Electron Energy	-1229.92174749	Eh
Two Electron Energy	471.46614120	Eh
Potential Energy	-912.62904726	Eh
Kinetic Energy	454.94820455	Eh
Virial Ratio	2.00600648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79179	-0.05813	0.73366
y	-0.05651	0.03748	-0.01903
z	0.68060	-0.10313	0.57747
μ [Debye]			2.37369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68084271	Eh
Dispersion correction	-0.00612436	Eh
Final Single Point Energy	-457.63826208	Eh
Nuclear Repulsion	300.77476358	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.680808	-0.996151	0.034016
H	-3.233147	-0.992778	0.816392
H	-1.847998	-1.443881	0.295018
H	0.807719	1.063898	2.550477
H	0.118376	-1.032148	1.175764
H	0.704448	-0.012766	-2.706282
O	-1.268241	1.251005	-0.627946
H	-1.921457	0.544486	-0.438063
O	2.639053	0.854070	-0.074791
H	3.263168	0.134100	0.033686
H	-0.846173	1.421135	0.223618
H	2.062080	0.587037	-0.824288
O	-0.144756	-1.810719	0.656965
H	0.243898	-1.650973	-0.210553
O	0.610172	0.745223	1.668935
H	1.427790	0.863734	1.131030
O	0.732874	-0.041253	-1.749039
H	-0.054005	0.478264	-1.424806

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	H2	0.957707
O1	H3	0.980896
H4	O15	0.957964
H5	O13	0.971887
H6	O17	0.958089
O7	H8	0.980773
O7	H11	0.965529
O9	H12	0.982828
O9	H10	0.958980
O13	H14	0.963929
O15	H16	0.985843
O17	H18	0.997098

Total SCF energy

	Value	Units
Total Energy	-457.68082262	Eh
Nuclear Repulsion	300.74108789	Eh
Electronic Energy	-758.42191051	Eh
One Electron Energy	-1229.85831453	Eh
Two Electron Energy	471.43640402	Eh
Potential Energy	-912.63004610	Eh
Kinetic Energy	454.94922348	Eh
Virial Ratio	2.00600418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78917	-0.05855	0.73062
y	-0.03683	0.03327	-0.00356
z	0.67064	-0.10097	0.56967
μ [Debye]			2.35489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68082262	Eh
Dispersion correction	-0.00612191	Eh
Final Single Point Energy	-457.6382818	Eh
Nuclear Repulsion	300.74108789	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.681329	-0.993883	0.034820
H	-3.232662	-0.993462	0.818358
H	-1.850447	-1.448077	0.290478
H	0.807836	1.062929	2.551110
H	0.123276	-1.032414	1.176468
H	0.705854	-0.012382	-2.705936
O	-1.268336	1.251187	-0.628173
H	-1.922495	0.545275	-0.439091
O	2.638758	0.854105	-0.075187
H	3.264695	0.135927	0.033392
H	-0.847282	1.421838	0.224033
H	2.064367	0.586467	-0.826261
O	-0.148229	-1.808280	0.658053
H	0.242779	-1.653362	-0.209625
O	0.609596	0.746918	1.668862
H	1.428419	0.862970	1.132253
O	0.733286	-0.040675	-1.748285
H	-0.055092	0.477203	-1.425137

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	H2	0.958071
O1	H3	0.980825
H4	O15	0.957875
H5	O13	0.971822
H6	O17	0.958461
O7	H8	0.980810
O7	H11	0.965745
O9	H12	0.982684
O9	H10	0.958836
O13	H14	0.964236
O15	H16	0.985844
O17	H18	0.997077

Total SCF energy

	Value	Units
Total Energy	-457.68081764	Eh
Nuclear Repulsion	300.75288170	Eh
Electronic Energy	-758.43369934	Eh
One Electron Energy	-1229.89657730	Eh
Two Electron Energy	471.46287796	Eh
Potential Energy	-912.62918238	Eh
Kinetic Energy	454.94836474	Eh
Virial Ratio	2.00600607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80053	-0.06165	0.73888
y	-0.05480	0.03577	-0.01903
z	0.66577	-0.09869	0.56709
μ [Debye]			2.36796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68081764	Eh
Dispersion correction	-0.00611937	Eh
Final Single Point Energy	-457.63827836	Eh
Nuclear Repulsion	300.7528817	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.681914	-0.996011	0.034028
H	-3.234064	-0.992685	0.816916
H	-1.849592	-1.445152	0.294010
H	0.809169	1.062618	2.551522
H	0.119450	-1.031896	1.175941
H	0.706021	-0.011807	-2.705727
O	-1.269267	1.250238	-0.628805
H	-1.922597	0.543797	-0.438749
O	2.639555	0.854483	-0.075503
H	3.265515	0.136273	0.032801
H	-0.847877	1.421857	0.222970
H	2.063721	0.586372	-0.825349
O	-0.146662	-1.809569	0.657372
H	0.242854	-1.651808	-0.210336
O	0.610692	0.746359	1.669399
H	1.429135	0.862882	1.132371
O	0.733036	-0.041563	-1.748170
H	-0.054179	0.477898	-1.424566

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	H2	0.958016
O1	H3	0.980856
H4	O15	0.957890
H5	O13	0.971856
H6	O17	0.958400
O7	H8	0.980826
O7	H11	0.965683
O9	H12	0.982719
O9	H10	0.958844
O13	H14	0.964121
O15	H16	0.985812
O17	H18	0.997129

Total SCF energy

	Value	Units
Total Energy	-457.68080646	Eh
Nuclear Repulsion	300.70575093	Eh
Electronic Energy	-758.38655739	Eh
One Electron Energy	-1229.79420186	Eh
Two Electron Energy	471.40764447	Eh
Potential Energy	-912.62920160	Eh
Kinetic Energy	454.94839514	Eh
Virial Ratio	2.00600598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79630	-0.06090	0.73540
y	-0.04122	0.03382	-0.00740
z	0.67019	-0.10061	0.56958
μ [Debye]			2.36439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68080646	Eh
Dispersion correction	-0.00611922	Eh
Final Single Point Energy	-457.63828345	Eh
Nuclear Repulsion	300.70575093	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.682717	-0.995622	0.034194
H	-3.234553	-0.992776	0.817157
H	-1.850266	-1.444883	0.293714
H	0.810505	1.061676	2.551983
H	0.118869	-1.031686	1.175846
H	0.706493	-0.011360	-2.705778
O	-1.269383	1.249842	-0.629191
H	-1.922850	0.543414	-0.439406
O	2.640633	0.855274	-0.075454
H	3.266909	0.137189	0.032174
H	-0.848568	1.421674	0.222688
H	2.063591	0.586997	-0.824337
O	-0.147582	-1.809426	0.657573
H	0.242287	-1.652359	-0.210033
O	0.611363	0.746334	1.669632
H	1.429450	0.863248	1.132254
O	0.733870	-0.041015	-1.748349
H	-0.055053	0.475763	-1.424549

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	H2	0.957895
O1	H3	0.980898
H4	O15	0.957936
H5	O13	0.971845
H6	O17	0.958279
O7	H8	0.980856
O7	H11	0.965562
O9	H12	0.982739
O9	H10	0.958880
O13	H14	0.964058
O15	H16	0.985754
O17	H18	0.997149

Total SCF energy

	Value	Units
Total Energy	-457.68078958	Eh
Nuclear Repulsion	300.67038454	Eh
Electronic Energy	-758.35117412	Eh
One Electron Energy	-1229.72170447	Eh
Two Electron Energy	471.37053035	Eh
Potential Energy	-912.62938622	Eh
Kinetic Energy	454.94859664	Eh
Virial Ratio	2.00600550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79444	-0.06121	0.73323
y	-0.04485	0.03388	-0.01096
z	0.66997	-0.10037	0.56960
μ [Debye]			2.36017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68078958	Eh
Dispersion correction	-0.006118	Eh
Final Single Point Energy	-457.63828635	Eh
Nuclear Repulsion	300.67038454	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF2_orca
O	-2.682717	-0.995622	0.034194
H	-3.234553	-0.992776	0.817157
H	-1.850266	-1.444883	0.293714
H	0.810505	1.061676	2.551983
H	0.118869	-1.031686	1.175846
H	0.706493	-0.011360	-2.705778
O	-1.269383	1.249842	-0.629191
H	-1.922850	0.543414	-0.439406
O	2.640633	0.855274	-0.075454
H	3.266909	0.137189	0.032174
H	-0.848568	1.421674	0.222688
H	2.063591	0.586997	-0.824337
O	-0.147582	-1.809426	0.657573
H	0.242287	-1.652359	-0.210033
O	0.611363	0.746334	1.669632
H	1.429450	0.863248	1.132254
O	0.733870	-0.041015	-1.748349
H	-0.055053	0.475763	-1.424549

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	H2	0.957895
O1	H3	0.980898
H4	O15	0.957936
H5	O13	0.971845
H6	O17	0.958279
O7	H8	0.980856
O7	H11	0.965562
O9	H12	0.982739
O9	H10	0.958880
O13	H14	0.964058
O15	H16	0.985754
O17	H18	0.997149

Total SCF energy

	Value	Units
Total Energy	-457.68078506	Eh
Nuclear Repulsion	300.67038454	Eh
Electronic Energy	-758.35116960	Eh
One Electron Energy	-1229.72181155	Eh
Two Electron Energy	471.37064195	Eh
Potential Energy	-912.62929984	Eh
Kinetic Energy	454.94851478	Eh
Virial Ratio	2.00600567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79444	-0.06115	0.73330
y	-0.04485	0.03404	-0.01081
z	0.66997	-0.10036	0.56961
μ [Debye]			2.36031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68078506	Eh
Dispersion correction	-0.006118	Eh
Final Single Point Energy	-457.63828183	Eh
Nuclear Repulsion	300.67038454	Eh

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