/6H2O/6Agua-solo/gas CONF13

Title:	/6H2O/6Agua-solo/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499016
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.624606	-1.355621	0.613269
H	-2.529836	-1.668240	0.619479
H	-1.650457	-0.425895	0.894979
H	-1.148944	2.216939	-1.876610
H	-0.687895	-1.092235	-1.139219
H	0.510300	0.320003	1.708159
O	-1.024174	1.304988	1.175748
H	-1.284815	2.058938	1.702475
O	2.307107	-0.819837	-0.608795
H	1.999359	-0.669121	0.308812
H	-0.835382	1.633761	0.252847
H	2.824896	-0.042503	-0.833167
O	-0.133386	-0.674064	-1.814142
H	0.785949	-0.825441	-1.505178
O	-0.465465	1.867676	-1.303439
H	-0.317626	0.923456	-1.596490
O	1.157606	-0.389854	1.855990
H	0.618699	-1.179658	1.945470

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	0.957711
O1	H3	0.971812
H4	O15	0.957942
H5	O13	0.968436
H6	O17	0.971986
O7	H11	0.997738
O7	H8	0.955937
O9	H10	0.979503
O9	H12	0.960571
O13	H14	0.981606
O15	H16	0.999643
O17	H18	0.960322

Total SCF energy

	Value	Units
Total Energy	-457.67819669	Eh
Nuclear Repulsion	300.11945453	Eh
Electronic Energy	-757.79765122	Eh
One Electron Energy	-1228.73047087	Eh
Two Electron Energy	470.93281965	Eh
Potential Energy	-912.64482601	Eh
Kinetic Energy	454.96662932	Eh
Virial Ratio	2.00595993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78950	0.24048	-1.54903
y	1.15151	-0.13333	1.01818
z	0.53629	0.00430	0.54059
μ [Debye]			4.90799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67819669	Eh
Dispersion correction	-0.00596993	Eh
Final Single Point Energy	-457.63665329	Eh
Nuclear Repulsion	300.11945453	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.623155	-1.352314	0.611312
H	-2.527020	-1.668678	0.620596
H	-1.652043	-0.423741	0.894945
H	-1.148567	2.218162	-1.877434
H	-0.687349	-1.091548	-1.135989
H	0.510380	0.319087	1.710122
O	-1.019182	1.306134	1.176255
H	-1.291275	2.057892	1.703841
O	2.306200	-0.818523	-0.609044
H	2.000453	-0.671878	0.310164
H	-0.839628	1.635071	0.251525
H	2.827734	-0.044906	-0.829698
O	-0.134366	-0.674165	-1.813464
H	0.785669	-0.827918	-1.507484
O	-0.465425	1.867935	-1.303830
H	-0.320097	0.922893	-1.596587
O	1.159255	-0.390006	1.852925
H	0.619744	-1.180204	1.942029

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	0.957677
O1	H3	0.971355
H4	O15	0.958313
H5	O13	0.969005
H6	O17	0.971722
O7	H11	0.997780
O7	H8	0.957874
O9	H10	0.979760
O9	H12	0.958733
O13	H14	0.981697
O15	H16	0.999966
O17	H18	0.960950

Total SCF energy

	Value	Units
Total Energy	-457.67828792	Eh
Nuclear Repulsion	300.21734877	Eh
Electronic Energy	-757.89563669	Eh
One Electron Energy	-1228.93995542	Eh
Two Electron Energy	471.04431873	Eh
Potential Energy	-912.64281701	Eh
Kinetic Energy	454.96452908	Eh
Virial Ratio	2.00596477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80510	0.24234	-1.56276
y	1.13710	-0.13006	1.00704
z	0.54746	0.00370	0.55116
μ [Debye]			4.92881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67828792	Eh
Dispersion correction	-0.00597069	Eh
Final Single Point Energy	-457.63667262	Eh
Nuclear Repulsion	300.21734877	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.620724	-1.349327	0.609249
H	-2.522945	-1.670143	0.621454
H	-1.653444	-0.420864	0.891478
H	-1.154279	2.214197	-1.878991
H	-0.686256	-1.088863	-1.129448
H	0.512550	0.318414	1.706120
O	-1.019042	1.307136	1.176995
H	-1.303357	2.055960	1.705618
O	2.306043	-0.819826	-0.606197
H	1.997740	-0.668694	0.311765
H	-0.824752	1.639962	0.256460
H	2.833348	-0.052557	-0.827688
O	-0.136719	-0.674363	-1.812548
H	0.784716	-0.826311	-1.509530
O	-0.469712	1.867674	-1.304241
H	-0.319693	0.922482	-1.596114
O	1.160393	-0.391161	1.851245
H	0.617455	-1.180425	1.934544

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	0.957640
O1	H3	0.970962
H4	O15	0.958670
H5	O13	0.969756
H6	O17	0.971730
O7	H11	0.997951
O7	H8	0.959695
O9	H10	0.980074
O9	H12	0.956980
O13	H14	0.981810
O15	H16	1.000542
O17	H18	0.961591

Total SCF energy

	Value	Units
Total Energy	-457.67837926	Eh
Nuclear Repulsion	300.30066083	Eh
Electronic Energy	-757.97904008	Eh
One Electron Energy	-1229.10578895	Eh
Two Electron Energy	471.12674886	Eh
Potential Energy	-912.63885905	Eh
Kinetic Energy	454.96047979	Eh
Virial Ratio	2.00597392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79740	0.23553	-1.56186
y	1.13442	-0.13006	1.00436
z	0.54658	0.00798	0.55456
μ [Debye]			4.92590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67837926	Eh
Dispersion correction	-0.00597594	Eh
Final Single Point Energy	-457.63666977	Eh
Nuclear Repulsion	300.30066083	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.619648	-1.349423	0.609988
H	-2.522060	-1.669743	0.620966
H	-1.652024	-0.420093	0.890288
H	-1.153044	2.214682	-1.878820
H	-0.686928	-1.088444	-1.129736
H	0.514004	0.319294	1.707002
O	-1.017633	1.307521	1.177999
H	-1.302641	2.055752	1.705435
O	2.306422	-0.820875	-0.605831
H	1.997293	-0.667718	0.311508
H	-0.832293	1.638646	0.255029
H	2.835146	-0.053958	-0.828461
O	-0.136743	-0.674193	-1.812262
H	0.784283	-0.825904	-1.508293
O	-0.469292	1.867567	-1.303712
H	-0.320093	0.922349	-1.595629
O	1.160409	-0.391985	1.851162
H	0.616164	-1.180183	1.933537

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	0.957639
O1	H3	0.971221
H4	O15	0.958517
H5	O13	0.969613
H6	O17	0.971874
O7	H11	0.997932
O7	H8	0.958785
O9	H10	0.980066
O9	H12	0.957745
O13	H14	0.981683
O15	H16	1.000456
O17	H18	0.961376

Total SCF energy

	Value	Units
Total Energy	-457.67840283	Eh
Nuclear Repulsion	300.31482409	Eh
Electronic Energy	-757.99322692	Eh
One Electron Energy	-1229.13203205	Eh
Two Electron Energy	471.13880513	Eh
Potential Energy	-912.64039780	Eh
Kinetic Energy	454.96199498	Eh
Virial Ratio	2.00597063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80558	0.23707	-1.56851
y	1.13822	-0.13071	1.00751
z	0.53949	0.00924	0.54873
μ [Debye]			4.93946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67840283	Eh
Dispersion correction	-0.00597667	Eh
Final Single Point Energy	-457.63668403	Eh
Nuclear Repulsion	300.31482409	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.617349	-1.347695	0.606833
H	-2.519329	-1.669293	0.620863
H	-1.648262	-0.420134	0.894748
H	-1.153336	2.215941	-1.877580
H	-0.687898	-1.089259	-1.131606
H	0.514013	0.322439	1.712123
O	-1.019353	1.308039	1.177479
H	-1.303898	2.054789	1.704106
O	2.305831	-0.822254	-0.606980
H	1.999210	-0.672240	0.311834
H	-0.836787	1.639302	0.254087
H	2.839989	-0.056615	-0.827071
O	-0.136544	-0.672906	-1.811408
H	0.783741	-0.827286	-1.507379
O	-0.469564	1.868031	-1.303494
H	-0.323145	0.922549	-1.595160
O	1.159513	-0.391466	1.848138
H	0.614489	-1.178649	1.930629

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	0.957700
O1	H3	0.971710
H4	O15	0.958207
H5	O13	0.969264
H6	O17	0.972024
O7	H11	0.997857
O7	H8	0.957046
O9	H10	0.980173
O9	H12	0.959150
O13	H14	0.981423
O15	H16	1.000222
O17	H18	0.960996

Total SCF energy

	Value	Units
Total Energy	-457.67844747	Eh
Nuclear Repulsion	300.40985137	Eh
Electronic Energy	-758.08829884	Eh
One Electron Energy	-1229.33282648	Eh
Two Electron Energy	471.24452764	Eh
Potential Energy	-912.64249887	Eh
Kinetic Energy	454.96405140	Eh
Virial Ratio	2.00596618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80313	0.23785	-1.56528
y	1.13038	-0.12960	1.00078
z	0.55640	0.00697	0.56336
μ [Debye]			4.93466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67844747	Eh
Dispersion correction	-0.00597695	Eh
Final Single Point Energy	-457.63668201	Eh
Nuclear Repulsion	300.40985137	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.615850	-1.347437	0.609382
H	-2.517683	-1.669336	0.621139
H	-1.648556	-0.417743	0.889771
H	-1.154790	2.214665	-1.877838
H	-0.687294	-1.087517	-1.129077
H	0.516354	0.322221	1.709190
O	-1.018309	1.308410	1.178775
H	-1.308389	2.054540	1.704596
O	2.306245	-0.824138	-0.605793
H	1.998215	-0.670566	0.312020
H	-0.837624	1.639192	0.254738
H	2.841568	-0.060530	-0.827527
O	-0.137087	-0.672651	-1.811025
H	0.783816	-0.825896	-1.508055
O	-0.470852	1.868256	-1.302842
H	-0.321755	0.922923	-1.594301
O	1.160086	-0.392258	1.849312
H	0.613224	-1.178842	1.927690

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	0.957632
O1	H3	0.971606
H4	O15	0.958327
H5	O13	0.969482
H6	O17	0.971857
O7	H11	0.997952
O7	H8	0.957781
O9	H10	0.980228
O9	H12	0.958558
O13	H14	0.981497
O15	H16	1.000416
O17	H18	0.961205

Total SCF energy

	Value	Units
Total Energy	-457.67847292	Eh
Nuclear Repulsion	300.40287491	Eh
Electronic Energy	-758.08134783	Eh
One Electron Energy	-1229.31184536	Eh
Two Electron Energy	471.23049753	Eh
Potential Energy	-912.64207402	Eh
Kinetic Energy	454.96360109	Eh
Virial Ratio	2.00596723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80737	0.23742	-1.56995
y	1.13430	-0.12998	1.00432
z	0.53831	0.01006	0.54837
μ [Debye]			4.93797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67847292	Eh
Dispersion correction	-0.00597905	Eh
Final Single Point Energy	-457.63668919	Eh
Nuclear Repulsion	300.40287491	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.615270	-1.346461	0.607666
H	-2.516857	-1.668936	0.622253
H	-1.647240	-0.418056	0.892257
H	-1.155965	2.214661	-1.877990
H	-0.686780	-1.087017	-1.129301
H	0.517054	0.322448	1.709408
O	-1.019591	1.308474	1.178454
H	-1.310848	2.054467	1.704497
O	2.307019	-0.825768	-0.605642
H	1.997973	-0.670065	0.311396
H	-0.837167	1.639727	0.254941
H	2.843192	-0.063420	-0.827880
O	-0.136409	-0.672104	-1.811204
H	0.784442	-0.825031	-1.507843
O	-0.471972	1.868532	-1.302738
H	-0.322027	0.923310	-1.594326
O	1.159910	-0.392828	1.848859
H	0.611853	-1.178640	1.927344

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	0.957634
O1	H3	0.971571
H4	O15	0.958419
H5	O13	0.969563
H6	O17	0.971767
O7	H11	0.997940
O7	H8	0.958153
O9	H10	0.980159
O9	H12	0.958147
O13	H14	0.981520
O15	H16	1.000476
O17	H18	0.961263

Total SCF energy

	Value	Units
Total Energy	-457.67848370	Eh
Nuclear Repulsion	300.40485089	Eh
Electronic Energy	-758.08333459	Eh
One Electron Energy	-1229.31662147	Eh
Two Electron Energy	471.23328688	Eh
Potential Energy	-912.64187485	Eh
Kinetic Energy	454.96339115	Eh
Virial Ratio	2.00596772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80601	0.23755	-1.56846
y	1.13514	-0.13050	1.00464
z	0.54434	0.00941	0.55375
μ [Debye]			4.93920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6784837	Eh
Dispersion correction	-0.00597891	Eh
Final Single Point Energy	-457.63669092	Eh
Nuclear Repulsion	300.40485089	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF13_orca
O	-1.615270	-1.346461	0.607666
H	-2.516857	-1.668936	0.622253
H	-1.647240	-0.418056	0.892257
H	-1.155965	2.214661	-1.877990
H	-0.686780	-1.087017	-1.129301
H	0.517054	0.322448	1.709408
O	-1.019591	1.308474	1.178454
H	-1.310848	2.054467	1.704497
O	2.307019	-0.825768	-0.605642
H	1.997973	-0.670065	0.311396
H	-0.837167	1.639727	0.254941
H	2.843192	-0.063420	-0.827880
O	-0.136409	-0.672104	-1.811204
H	0.784442	-0.825031	-1.507843
O	-0.471972	1.868532	-1.302738
H	-0.322027	0.923310	-1.594326
O	1.159910	-0.392828	1.848859
H	0.611853	-1.178640	1.927344

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	0.957634
O1	H3	0.971571
H4	O15	0.958419
H5	O13	0.969563
H6	O17	0.971767
O7	H11	0.997940
O7	H8	0.958153
O9	H10	0.980159
O9	H12	0.958147
O13	H14	0.981520
O15	H16	1.000476
O17	H18	0.961263

Total SCF energy

	Value	Units
Total Energy	-457.67848323	Eh
Nuclear Repulsion	300.40485089	Eh
Electronic Energy	-758.08333412	Eh
One Electron Energy	-1229.31658605	Eh
Two Electron Energy	471.23325193	Eh
Potential Energy	-912.64184362	Eh
Kinetic Energy	454.96336039	Eh
Virial Ratio	2.00596778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80601	0.23751	-1.56850
y	1.13514	-0.13052	1.00462
z	0.54434	0.00939	0.55372
μ [Debye]			4.93924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67848323	Eh
Dispersion correction	-0.00597891	Eh
Final Single Point Energy	-457.63669045	Eh
Nuclear Repulsion	300.40485089	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