/6H2O/6Agua-solo/gas CONF3

Title:	/6H2O/6Agua-solo/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499052
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 CONF3_orca
O	-2.195452	1.264153	1.155373
H	-1.954978	0.312515	1.177244
H	-2.105362	1.570132	2.059389
H	-0.167290	2.767212	-0.816586
H	-0.787927	-1.002530	-1.233704
H	1.256070	0.655938	0.827070
O	-1.047334	-1.168293	1.032016
H	-1.175409	-1.967485	1.544286
O	2.211935	-1.397924	-1.168037
H	1.348588	-1.163372	-1.574529
H	-0.100772	-0.891047	1.157848
H	2.881015	-0.974633	-1.708016
O	-0.260764	-0.531362	-1.888813
H	-0.220344	0.375253	-1.538802
O	-0.106133	1.902975	-0.406540
H	-0.913608	1.796946	0.147900
O	1.423689	-0.234833	1.157894
H	1.867415	-0.688596	0.408222

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	0.981795
O1	H3	0.958637
H4	O15	0.958532
H5	O13	0.963882
H6	O17	0.964890
O7	H8	0.957879
O7	H11	0.994323
O9	H12	0.958343
O9	H10	0.982659
O13	H14	0.972673
O15	H16	0.985222
O17	H18	0.982243

Total SCF energy

	Value	Units
Total Energy	-457.68051717	Eh
Nuclear Repulsion	300.29749130	Eh
Electronic Energy	-757.97800847	Eh
One Electron Energy	-1229.01071281	Eh
Two Electron Energy	471.03270434	Eh
Potential Energy	-912.62854609	Eh
Kinetic Energy	454.94802892	Eh
Virial Ratio	2.00600615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10362	-0.03833	-0.14195
y	0.93300	-0.11103	0.82196
z	0.57144	-0.03888	0.53257
μ [Debye]			2.51548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68051717	Eh
Dispersion correction	-0.00609332	Eh
Final Single Point Energy	-457.63827096	Eh
Nuclear Repulsion	300.2974913	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.196974	1.265554	1.155376
H	-1.955740	0.314204	1.176641
H	-2.107051	1.570841	2.059786
H	-0.169548	2.766010	-0.818143
H	-0.785643	-1.001946	-1.233371
H	1.257235	0.656863	0.828263
O	-1.048216	-1.166797	1.036719
H	-1.175487	-1.968351	1.545915
O	2.211642	-1.398535	-1.167614
H	1.348074	-1.163476	-1.573866
H	-0.096719	-0.898317	1.148281
H	2.880259	-0.975455	-1.707442
O	-0.261305	-0.530129	-1.890389
H	-0.218157	0.375834	-1.539137
O	-0.107768	1.902389	-0.408334
H	-0.911355	1.798450	0.152052
O	1.423981	-0.233751	1.158888
H	1.866109	-0.688342	0.408589

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	0.981689
O1	H3	0.958772
H4	O15	0.957915
H5	O13	0.963958
H6	O17	0.964526
O7	H8	0.958106
O7	H11	0.994924
O9	H12	0.957841
O9	H10	0.982875
O13	H14	0.972630
O15	H16	0.985184
O17	H18	0.982384

Total SCF energy

	Value	Units
Total Energy	-457.68046776	Eh
Nuclear Repulsion	300.22422876	Eh
Electronic Energy	-757.90469652	Eh
One Electron Energy	-1228.85675088	Eh
Two Electron Energy	470.95205437	Eh
Potential Energy	-912.62880133	Eh
Kinetic Energy	454.94833358	Eh
Virial Ratio	2.00600537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09218	-0.03896	-0.13114
y	0.92296	-0.10714	0.81582
z	0.56457	-0.03764	0.52692
μ [Debye]			2.49098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68046776	Eh
Dispersion correction	-0.00609183	Eh
Final Single Point Energy	-457.63826858	Eh
Nuclear Repulsion	300.22422876	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.196918	1.264873	1.155429
H	-1.955104	0.313642	1.176727
H	-2.107157	1.570165	2.059868
H	-0.169773	2.765307	-0.818773
H	-0.786680	-1.001135	-1.233316
H	1.258286	0.656201	0.828951
O	-1.046861	-1.168297	1.032752
H	-1.175167	-1.967964	1.544681
O	2.211394	-1.399260	-1.168047
H	1.348214	-1.163465	-1.574625
H	-0.099043	-0.892324	1.155199
H	2.880459	-0.976131	-1.707262
O	-0.260842	-0.529581	-1.889321
H	-0.218927	0.376682	-1.538578
O	-0.107074	1.902710	-0.406980
H	-0.912979	1.797199	0.149712
O	1.424558	-0.235001	1.158237
H	1.866952	-0.688574	0.407561

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	0.981717
O1	H3	0.958786
H4	O15	0.957903
H5	O13	0.963956
H6	O17	0.964529
O7	H8	0.958124
O7	H11	0.994743
O9	H12	0.957830
O9	H10	0.982845
O13	H14	0.972672
O15	H16	0.985150
O17	H18	0.982321

Total SCF energy

	Value	Units
Total Energy	-457.68050469	Eh
Nuclear Repulsion	300.26318350	Eh
Electronic Energy	-757.94368819	Eh
One Electron Energy	-1228.93835431	Eh
Two Electron Energy	470.99466612	Eh
Potential Energy	-912.62920802	Eh
Kinetic Energy	454.94870334	Eh
Virial Ratio	2.00600464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09941	-0.03823	-0.13765
y	0.93117	-0.10915	0.82202
z	0.57100	-0.03844	0.53256
μ [Debye]			2.51404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68050469	Eh
Dispersion correction	-0.00609264	Eh
Final Single Point Energy	-457.63828149	Eh
Nuclear Repulsion	300.2631835	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.196814	1.265023	1.155624
H	-1.956228	0.313545	1.177078
H	-2.107940	1.569980	2.060212
H	-0.170678	2.765216	-0.820065
H	-0.786767	-1.000811	-1.234066
H	1.259473	0.655963	0.829159
O	-1.046477	-1.167364	1.033543
H	-1.174898	-1.967894	1.543888
O	2.211004	-1.399386	-1.167751
H	1.348064	-1.163726	-1.574804
H	-0.098194	-0.892863	1.155024
H	2.880523	-0.976807	-1.707180
O	-0.260219	-0.528683	-1.889071
H	-0.219144	0.377376	-1.537573
O	-0.107123	1.903167	-0.406744
H	-0.913759	1.797195	0.148752
O	1.425071	-0.235482	1.158350
H	1.867443	-0.689401	0.407841

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	0.981658
O1	H3	0.958737
H4	O15	0.958124
H5	O13	0.963945
H6	O17	0.964605
O7	H8	0.958015
O7	H11	0.994660
O9	H12	0.958025
O9	H10	0.982799
O13	H14	0.972718
O15	H16	0.985123
O17	H18	0.982344

Total SCF energy

	Value	Units
Total Energy	-457.68049483	Eh
Nuclear Repulsion	300.26682344	Eh
Electronic Energy	-757.94731827	Eh
One Electron Energy	-1228.94916276	Eh
Two Electron Energy	471.00184449	Eh
Potential Energy	-912.62929168	Eh
Kinetic Energy	454.94879684	Eh
Virial Ratio	2.00600441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10237	-0.03757	-0.13994
y	0.92660	-0.10851	0.81809
z	0.56631	-0.03824	0.52806
μ [Debye]			2.50042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68049483	Eh
Dispersion correction	-0.00609198	Eh
Final Single Point Energy	-457.63827567	Eh
Nuclear Repulsion	300.26682344	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.197515	1.264762	1.155399
H	-1.956226	0.313502	1.177022
H	-2.108777	1.569888	2.059921
H	-0.171769	2.765842	-0.820365
H	-0.786285	-1.000032	-1.233270
H	1.260565	0.655369	0.829872
O	-1.045858	-1.167351	1.032944
H	-1.174595	-1.967402	1.543843
O	2.210589	-1.400020	-1.167819
H	1.347812	-1.163474	-1.574687
H	-0.097771	-0.892556	1.155149
H	2.880452	-0.977345	-1.706919
O	-0.260432	-0.528277	-1.889080
H	-0.218432	0.377810	-1.537623
O	-0.108609	1.902960	-0.408514
H	-0.913294	1.798009	0.149995
O	1.425845	-0.236323	1.158597
H	1.867635	-0.690310	0.407754

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	0.981623
O1	H3	0.958716
H4	O15	0.958215
H5	O13	0.963930
H6	O17	0.964620
O7	H8	0.957952
O7	H11	0.994643
O9	H12	0.958123
O9	H10	0.982792
O13	H14	0.972769
O15	H16	0.985122
O17	H18	0.982368

Total SCF energy

	Value	Units
Total Energy	-457.68048826	Eh
Nuclear Repulsion	300.25772620	Eh
Electronic Energy	-757.93821446	Eh
One Electron Energy	-1228.93019958	Eh
Two Electron Energy	470.99198512	Eh
Potential Energy	-912.62892910	Eh
Kinetic Energy	454.94844084	Eh
Virial Ratio	2.00600518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09882	-0.03747	-0.13629
y	0.93041	-0.10859	0.82182
z	0.57236	-0.03816	0.53420
μ [Debye]			2.51540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68048826	Eh
Dispersion correction	-0.00609161	Eh
Final Single Point Energy	-457.63827217	Eh
Nuclear Repulsion	300.2577262	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.198506	1.264707	1.155453
H	-1.955229	0.313901	1.176584
H	-2.108038	1.570163	2.059743
H	-0.171949	2.765230	-0.820487
H	-0.786075	-0.999230	-1.232879
H	1.260051	0.654975	0.829859
O	-1.045853	-1.167996	1.032577
H	-1.174215	-1.967492	1.544609
O	2.210754	-1.400519	-1.167944
H	1.347567	-1.163552	-1.573897
H	-0.097860	-0.892350	1.154613
H	2.880010	-0.977462	-1.707150
O	-0.260349	-0.527655	-1.888924
H	-0.217724	0.378411	-1.537424
O	-0.108156	1.903388	-0.406999
H	-0.914837	1.797219	0.148396
O	1.426199	-0.236422	1.158657
H	1.867547	-0.690265	0.407432

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	0.981663
O1	H3	0.958764
H4	O15	0.958026
H5	O13	0.963932
H6	O17	0.964522
O7	H8	0.958044
O7	H11	0.994768
O9	H12	0.957927
O9	H10	0.982875
O13	H14	0.972792
O15	H16	0.985124
O17	H18	0.982395

Total SCF energy

	Value	Units
Total Energy	-457.68050008	Eh
Nuclear Repulsion	300.24302384	Eh
Electronic Energy	-757.92352391	Eh
One Electron Energy	-1228.89545427	Eh
Two Electron Energy	470.97193036	Eh
Potential Energy	-912.62890129	Eh
Kinetic Energy	454.94840122	Eh
Virial Ratio	2.00600529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09900	-0.03765	-0.13664
y	0.93103	-0.10892	0.82211
z	0.56913	-0.03815	0.53098
μ [Debye]			2.51173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68050008	Eh
Dispersion correction	-0.00609229	Eh
Final Single Point Energy	-457.63828295	Eh
Nuclear Repulsion	300.24302384	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.197748	1.264946	1.155368
H	-1.956139	0.313715	1.176628
H	-2.108985	1.569870	2.060018
H	-0.172349	2.765453	-0.820799
H	-0.786653	-0.999512	-1.233756
H	1.261041	0.655182	0.830031
O	-1.045844	-1.167508	1.033167
H	-1.174126	-1.968012	1.543706
O	2.210677	-1.400325	-1.167610
H	1.347736	-1.163848	-1.574363
H	-0.097765	-0.892277	1.155331
H	2.880215	-0.978144	-1.707083
O	-0.259664	-0.527641	-1.888598
H	-0.218980	0.378627	-1.537401
O	-0.108397	1.903451	-0.407797
H	-0.914010	1.797751	0.149224
O	1.426223	-0.236471	1.158563
H	1.868104	-0.690207	0.407590

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	0.981666
O1	H3	0.958775
H4	O15	0.957971
H5	O13	0.963949
H6	O17	0.964502
O7	H8	0.958078
O7	H11	0.994751
O9	H12	0.957888
O9	H10	0.982872
O13	H14	0.972788
O15	H16	0.985118
O17	H18	0.982393

Total SCF energy

	Value	Units
Total Energy	-457.68049379	Eh
Nuclear Repulsion	300.25230485	Eh
Electronic Energy	-757.93279864	Eh
One Electron Energy	-1228.91989183	Eh
Two Electron Energy	470.98709319	Eh
Potential Energy	-912.62953314	Eh
Kinetic Energy	454.94903935	Eh
Virial Ratio	2.00600387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10188	-0.03737	-0.13926
y	0.92866	-0.10860	0.82006
z	0.56845	-0.03807	0.53039
μ [Debye]			2.50751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68049379	Eh
Dispersion correction	-0.0060913	Eh
Final Single Point Energy	-457.63828315	Eh
Nuclear Repulsion	300.25230485	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF3_orca
O	-2.197748	1.264946	1.155368
H	-1.956139	0.313715	1.176628
H	-2.108985	1.569870	2.060018
H	-0.172349	2.765453	-0.820799
H	-0.786653	-0.999512	-1.233756
H	1.261041	0.655182	0.830031
O	-1.045844	-1.167508	1.033167
H	-1.174126	-1.968012	1.543706
O	2.210677	-1.400325	-1.167610
H	1.347736	-1.163848	-1.574363
H	-0.097765	-0.892277	1.155331
H	2.880215	-0.978144	-1.707083
O	-0.259664	-0.527641	-1.888598
H	-0.218980	0.378627	-1.537401
O	-0.108397	1.903451	-0.407797
H	-0.914010	1.797751	0.149224
O	1.426223	-0.236471	1.158563
H	1.868104	-0.690207	0.407590

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	0.981666
O1	H3	0.958775
H4	O15	0.957971
H5	O13	0.963949
H6	O17	0.964502
O7	H8	0.958078
O7	H11	0.994751
O9	H12	0.957888
O9	H10	0.982872
O13	H14	0.972788
O15	H16	0.985118
O17	H18	0.982393

Total SCF energy

	Value	Units
Total Energy	-457.68049012	Eh
Nuclear Repulsion	300.25230485	Eh
Electronic Energy	-757.93279497	Eh
One Electron Energy	-1228.91958276	Eh
Two Electron Energy	470.98678779	Eh
Potential Energy	-912.62933780	Eh
Kinetic Energy	454.94884767	Eh
Virial Ratio	2.00600428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10188	-0.03724	-0.13912
y	0.92866	-0.10849	0.82018
z	0.56845	-0.03806	0.53039
μ [Debye]			2.50770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68049012	Eh
Dispersion correction	-0.0060913	Eh
Final Single Point Energy	-457.63827948	Eh
Nuclear Repulsion	300.25230485	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