/6H2O/6Agua-solo/basicity/water CONF6

Title:	/6H2O/6Agua-solo/basicity/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498958
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.553751	0.949375	-1.090390
H	-0.796502	1.890663	-0.800723
H	0.439671	0.792747	-0.876019
H	2.137082	-1.231938	2.066401
H	0.398500	-2.348342	1.035598
H	-0.301505	3.845872	-0.590962
O	1.902445	0.600150	-0.577397
H	2.329915	0.286757	-1.382103
O	-1.986480	-0.680227	0.154376
H	-1.441604	-1.459639	0.445312
H	1.974936	-0.147062	0.055225
H	-2.629501	-1.036052	-0.468828
O	-0.496216	-2.730461	0.938957
H	-0.772363	-2.930648	1.838975
O	1.985310	-1.516381	1.157644
H	2.717390	-2.111344	0.959412
O	-1.109895	3.367866	-0.380514
H	-1.763404	3.716581	-0.996928
H	-1.140702	0.264679	-0.568055

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	H19	1.042187
O1	H2	1.014326
O1	H3	1.028287
H4	O15	0.964252
H5	O13	0.977687
H6	O17	0.962431
O7	H11	0.981729
O7	H8	0.963586
O9	H10	0.994493
O9	H12	0.963572
O13	H14	0.962478
O15	H16	0.963960
O17	H18	0.963661

Solvation input


CPCM Dielectric	-0.13046232Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16840858	Eh
Nuclear Repulsion	292.63088955	Eh
Electronic Energy	-750.79929814	Eh
One Electron Energy	-1203.32340813	Eh
Two Electron Energy	452.52410999	Eh
Potential Energy	-913.39384115	Eh
Kinetic Energy	455.22543257	Eh
Virial Ratio	2.00646488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41199	0.07407	1.48606
y	-0.36843	0.51446	0.14603
z	0.22940	-0.24894	-0.01954
μ [Debye]			3.79578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16840858	Eh
Dispersion correction	-0.00546592	Eh
Final Single Point Energy	-458.12912071	Eh
CPCM Dielectric	-0.13046232	Eh
Nuclear Repulsion	292.63088955	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.553043	0.946918	-1.091815
H	-0.790922	1.889557	-0.803248
H	0.441844	0.788331	-0.882215
H	2.139411	-1.230610	2.066311
H	0.397420	-2.346798	1.035701
H	-0.307020	3.864150	-0.581828
O	1.899927	0.596344	-0.578136
H	2.329715	0.284441	-1.382251
O	-1.987097	-0.679092	0.152221
H	-1.443044	-1.457063	0.448940
H	1.973033	-0.150534	0.055014
H	-2.625742	-1.037999	-0.474006
O	-0.497668	-2.727983	0.939026
H	-0.772651	-2.932330	1.838581
O	1.985755	-1.516036	1.158292
H	2.717725	-2.110711	0.958791
O	-1.107530	3.363221	-0.385145
H	-1.765385	3.711924	-0.997694
H	-1.139143	0.266177	-0.562520

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	H19	1.042629
O1	H2	1.014113
O1	H3	1.029020
H4	O15	0.964146
H5	O13	0.977666
H6	O17	0.964588
O7	H11	0.981861
O7	H8	0.963640
O9	H10	0.994623
O9	H12	0.963764
O13	H14	0.962586
O15	H16	0.963960
O17	H18	0.964149

Solvation input


CPCM Dielectric	-0.13014955Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16854258	Eh
Nuclear Repulsion	292.73628372	Eh
Electronic Energy	-750.90482630	Eh
One Electron Energy	-1203.55840556	Eh
Two Electron Energy	452.65357926	Eh
Potential Energy	-913.39335462	Eh
Kinetic Energy	455.22481205	Eh
Virial Ratio	2.00646654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41664	0.07792	1.49456
y	-0.35085	0.51172	0.16087
z	0.24598	-0.24535	0.00063
μ [Debye]			3.82081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16854258	Eh
Dispersion correction	-0.00546669	Eh
Final Single Point Energy	-458.12925087	Eh
CPCM Dielectric	-0.13014955	Eh
Nuclear Repulsion	292.73628372	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.547468	0.945371	-1.095638
H	-0.785240	1.888550	-0.807925
H	0.447174	0.786542	-0.879347
H	2.142815	-1.228141	2.066088
H	0.395521	-2.344272	1.036833
H	-0.317761	3.884436	-0.569875
O	1.899464	0.588762	-0.580632
H	2.329136	0.276919	-1.384836
O	-1.985313	-0.674489	0.148273
H	-1.441951	-1.451858	0.448649
H	1.972298	-0.157421	0.053814
H	-2.620984	-1.036335	-0.479528
O	-0.500294	-2.723355	0.939485
H	-0.774215	-2.933754	1.838036
O	1.986706	-1.515672	1.159203
H	2.718555	-2.110079	0.958509
O	-1.107563	3.356877	-0.390219
H	-1.769557	3.703735	-0.999832
H	-1.137133	0.263465	-0.569751

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	H19	1.043675
O1	H2	1.014348
O1	H3	1.030204
H4	O15	0.964098
H5	O13	0.977581
H6	O17	0.966634
O7	H11	0.982148
O7	H8	0.963643
O9	H10	0.994872
O9	H12	0.963921
O13	H14	0.962650
O15	H16	0.963951
O17	H18	0.964456

Solvation input


CPCM Dielectric	-0.12983297Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16858318	Eh
Nuclear Repulsion	292.89148797	Eh
Electronic Energy	-751.06007115	Eh
One Electron Energy	-1203.89381605	Eh
Two Electron Energy	452.83374490	Eh
Potential Energy	-913.39151126	Eh
Kinetic Energy	455.22292808	Eh
Virial Ratio	2.00647080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41019	0.08228	1.49247
y	-0.33766	0.50590	0.16824
z	0.26374	-0.23922	0.02452
μ [Debye]			3.81809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16858318	Eh
Dispersion correction	-0.00546866	Eh
Final Single Point Energy	-458.1292826	Eh
CPCM Dielectric	-0.12983297	Eh
Nuclear Repulsion	292.89148797	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.545541	0.946201	-1.096869
H	-0.779139	1.890529	-0.808108
H	0.450351	0.783506	-0.884611
H	2.145185	-1.226856	2.065819
H	0.394485	-2.342752	1.038285
H	-0.324350	3.889223	-0.567425
O	1.898749	0.584571	-0.581625
H	2.329740	0.272271	-1.384946
O	-1.984350	-0.672840	0.145488
H	-1.441024	-1.450178	0.446433
H	1.971176	-0.160764	0.054256
H	-2.618015	-1.035065	-0.484147
O	-0.501530	-2.720893	0.940053
H	-0.775830	-2.933211	1.837980
O	1.987510	-1.515763	1.159607
H	2.719207	-2.110140	0.958263
O	-1.109230	3.355762	-0.390125
H	-1.773088	3.698540	-0.999915
H	-1.135784	0.265818	-0.568546

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	H19	1.044238
O1	H2	1.014744
O1	H3	1.031176
H4	O15	0.964131
H5	O13	0.977488
H6	O17	0.965429
O7	H11	0.982402
O7	H8	0.963644
O9	H10	0.995000
O9	H12	0.963939
O13	H14	0.962597
O15	H16	0.963952
O17	H18	0.964390

Solvation input


CPCM Dielectric	-0.12975451Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16856912	Eh
Nuclear Repulsion	292.95602031	Eh
Electronic Energy	-751.12458943	Eh
One Electron Energy	-1204.02546464	Eh
Two Electron Energy	452.90087521	Eh
Potential Energy	-913.39239312	Eh
Kinetic Energy	455.22382400	Eh
Virial Ratio	2.00646879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41357	0.08494	1.49850
y	-0.33756	0.50375	0.16619
z	0.26460	-0.23741	0.02719
μ [Debye]			3.83287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16856912	Eh
Dispersion correction	-0.00546974	Eh
Final Single Point Energy	-458.12926794	Eh
CPCM Dielectric	-0.12975451	Eh
Nuclear Repulsion	292.95602031	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.541437	0.947956	-1.098544
H	-0.779907	1.892462	-0.813504
H	0.454108	0.787005	-0.880765
H	2.145158	-1.227007	2.066190
H	0.394073	-2.341812	1.037575
H	-0.327646	3.879345	-0.569277
O	1.901639	0.581539	-0.581794
H	2.328313	0.267896	-1.386881
O	-1.982315	-0.671458	0.141252
H	-1.440584	-1.449311	0.444217
H	1.973321	-0.164635	0.053500
H	-2.617645	-1.033705	-0.486511
O	-0.502182	-2.719467	0.940352
H	-0.777069	-2.928181	1.838787
O	1.988789	-1.516063	1.159769
H	2.720553	-2.110754	0.959628
O	-1.114266	3.355890	-0.387187
H	-1.776850	3.699441	-0.997420
H	-1.132925	0.267414	-0.571668

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	H19	1.044315
O1	H2	1.014991
O1	H3	1.031718
H4	O15	0.964160
H5	O13	0.977419
H6	O17	0.962254
O7	H11	0.982605
O7	H8	0.963633
O9	H10	0.995146
O9	H12	0.963822
O13	H14	0.962450
O15	H16	0.963946
O17	H18	0.964069

Solvation input


CPCM Dielectric	-0.12988121Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16858914	Eh
Nuclear Repulsion	292.96335330	Eh
Electronic Energy	-751.13194244	Eh
One Electron Energy	-1204.03087070	Eh
Two Electron Energy	452.89892826	Eh
Potential Energy	-913.39814224	Eh
Kinetic Energy	455.22955310	Eh
Virial Ratio	2.00645616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40530	0.08680	1.49210
y	-0.34227	0.50100	0.15873
z	0.26158	-0.23594	0.02565
μ [Debye]			3.81456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16858914	Eh
Dispersion correction	-0.00547047	Eh
Final Single Point Energy	-458.12929354	Eh
CPCM Dielectric	-0.12988121	Eh
Nuclear Repulsion	292.9633533	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.538855	0.948273	-1.100660
H	-0.777433	1.891834	-0.813024
H	0.456645	0.785930	-0.882280
H	2.146411	-1.226629	2.066079
H	0.393511	-2.340790	1.038218
H	-0.332004	3.884268	-0.565308
O	1.902460	0.578739	-0.582840
H	2.329254	0.264204	-1.387525
O	-1.981207	-0.669469	0.138988
H	-1.440219	-1.447221	0.443747
H	1.973639	-0.166845	0.053406
H	-2.616362	-1.032449	-0.488539
O	-0.503048	-2.717500	0.940561
H	-0.778250	-2.926874	1.838778
O	1.989415	-1.516395	1.159990
H	2.720972	-2.111325	0.959780
O	-1.116523	3.354255	-0.388301
H	-1.779672	3.696841	-0.998463
H	-1.131263	0.266379	-0.576347

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	H19	1.044428
O1	H2	1.014870
O1	H3	1.032020
H4	O15	0.964163
H5	O13	0.977377
H6	O17	0.963180
O7	H11	0.982736
O7	H8	0.963641
O9	H10	0.995211
O9	H12	0.963829
O13	H14	0.962480
O15	H16	0.963951
O17	H18	0.964069

Solvation input


CPCM Dielectric	-0.12979259Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16853971	Eh
Nuclear Repulsion	292.98908477	Eh
Electronic Energy	-751.15762448	Eh
One Electron Energy	-1204.08719107	Eh
Two Electron Energy	452.92956659	Eh
Potential Energy	-913.39517271	Eh
Kinetic Energy	455.22663301	Eh
Virial Ratio	2.00646251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40362	0.08833	1.49195
y	-0.34207	0.49985	0.15777
z	0.26809	-0.23478	0.03331
μ [Debye]			3.81432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16853971	Eh
Dispersion correction	-0.00547061	Eh
Final Single Point Energy	-458.12924076	Eh
CPCM Dielectric	-0.12979259	Eh
Nuclear Repulsion	292.98908477	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.537882	0.947776	-1.101424
H	-0.775562	1.891466	-0.814552
H	0.458056	0.783982	-0.885814
H	2.147410	-1.226720	2.066154
H	0.392962	-2.339828	1.039639
H	-0.334497	3.888512	-0.567782
O	1.902974	0.576508	-0.584029
H	2.331411	0.261076	-1.387529
O	-1.980776	-0.669395	0.137834
H	-1.438276	-1.447710	0.437661
H	1.973793	-0.168141	0.053523
H	-2.614177	-1.029424	-0.493216
O	-0.503525	-2.716496	0.941444
H	-0.780268	-2.923508	1.839823
O	1.990003	-1.517228	1.160377
H	2.721441	-2.112391	0.960349
O	-1.117124	3.353328	-0.387920
H	-1.785036	3.693805	-0.994447
H	-1.129742	0.268482	-0.573641

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	H19	1.044171
O1	H2	1.014563
O1	H3	1.032089
H4	O15	0.964160
H5	O13	0.977348
H6	O17	0.965027
O7	H11	0.982848
O7	H8	0.963674
O9	H10	0.994976
O9	H12	0.963868
O13	H14	0.962562
O15	H16	0.963967
O17	H18	0.964316

Solvation input


CPCM Dielectric	-0.12983116Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16856797	Eh
Nuclear Repulsion	292.98894418	Eh
Electronic Energy	-751.15751214	Eh
One Electron Energy	-1204.09025832	Eh
Two Electron Energy	452.93274617	Eh
Potential Energy	-913.39207628	Eh
Kinetic Energy	455.22350831	Eh
Virial Ratio	2.00646948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.40295	0.08997	1.49292
y	-0.33410	0.49966	0.16556
z	0.26381	-0.23478	0.02902
μ [Debye]			3.81867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16856797	Eh
Dispersion correction	-0.0054708	Eh
Final Single Point Energy	-458.12925921	Eh
CPCM Dielectric	-0.12983116	Eh
Nuclear Repulsion	292.98894418	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF6_orca
O	-0.537882	0.947776	-1.101424
H	-0.775562	1.891466	-0.814552
H	0.458056	0.783982	-0.885814
H	2.147410	-1.226720	2.066154
H	0.392962	-2.339828	1.039639
H	-0.334497	3.888512	-0.567782
O	1.902974	0.576508	-0.584029
H	2.331411	0.261076	-1.387529
O	-1.980776	-0.669395	0.137834
H	-1.438276	-1.447710	0.437661
H	1.973793	-0.168141	0.053523
H	-2.614177	-1.029424	-0.493216
O	-0.503525	-2.716496	0.941444
H	-0.780268	-2.923508	1.839823
O	1.990003	-1.517228	1.160377
H	2.721441	-2.112391	0.960349
O	-1.117124	3.353328	-0.387920
H	-1.785036	3.693805	-0.994447
H	-1.129742	0.268482	-0.573641

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	H19	1.044171
O1	H2	1.014563
O1	H3	1.032089
H4	O15	0.964160
H5	O13	0.977348
H6	O17	0.965027
O7	H11	0.982848
O7	H8	0.963674
O9	H10	0.994976
O9	H12	0.963868
O13	H14	0.962562
O15	H16	0.963967
O17	H18	0.964316

Solvation input


CPCM Dielectric	-0.12982605Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-458.16863617	Eh
Nuclear Repulsion	292.98894418	Eh
Electronic Energy	-751.15758034	Eh
One Electron Energy	-1204.09077289	Eh
Two Electron Energy	452.93319255	Eh
Potential Energy	-913.39293374	Eh
Kinetic Energy	455.22429757	Eh
Virial Ratio	2.00646789

Population analysis

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16863617	Eh
Dispersion correction	-0.0054708	Eh
Final Single Point Energy	-458.12932741	Eh
CPCM Dielectric	-0.12982605	Eh
Nuclear Repulsion	292.98894418	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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