/6H2O/6Agua-solo/basicity/water CONF38

Title:	/6H2O/6Agua-solo/basicity/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498944
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 )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905154	-0.884029	-1.506053
H	-1.374523	-0.297442	-0.796161
H	-0.960284	-1.859431	-1.217637
H	2.584654	1.377434	2.913828
H	-0.323352	-3.816263	-1.199044
H	0.659444	2.712628	0.340444
O	1.448961	0.015247	-1.301043
H	1.666227	0.505375	-2.102112
O	-1.868274	0.667634	0.242084
H	-1.035963	1.151725	0.454202
H	1.263190	0.703596	-0.620849
H	-2.071498	0.159243	1.035511
O	-1.059243	-3.341954	-0.794541
H	-1.845843	-3.719986	-1.204860
O	1.638099	1.517498	3.028029
H	1.577695	2.370732	3.470383
O	0.585718	1.782584	0.578369
H	0.976299	1.702585	1.482917
H	0.082860	-0.581051	-1.483062

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	1.033681
O1	H2	1.033604
O1	H3	1.018642
H4	O15	0.963653
H5	O13	0.964431
H6	O17	0.962822
O7	H11	0.985393
O7	H8	0.963920
O9	H10	0.985941
O9	H12	0.963996
O13	H14	0.964370
O15	H16	0.962982
O17	H18	0.988514

Solvation input


CPCM Dielectric	-0.12932690Eh
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	-458.16737561	Eh
Nuclear Repulsion	290.88117216	Eh
Electronic Energy	-749.04854778	Eh
One Electron Energy	-1199.80213269	Eh
Two Electron Energy	450.75358492	Eh
Potential Energy	-913.37685973	Eh
Kinetic Energy	455.20948412	Eh
Virial Ratio	2.00649787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27440	-0.24553	1.02886
y	0.77163	-0.49451	0.27713
z	0.44428	-0.40310	0.04118
μ [Debye]			2.71039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16737561	Eh
Dispersion correction	-0.00550398	Eh
Final Single Point Energy	-458.12714374	Eh
CPCM Dielectric	-0.1293269	Eh
Nuclear Repulsion	290.88117216	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905520	-0.883883	-1.505780
H	-1.375531	-0.296615	-0.796526
H	-0.960645	-1.859347	-1.217206
H	2.588288	1.382817	2.910612
H	-0.322158	-3.815451	-1.193532
H	0.657842	2.710603	0.341808
O	1.448674	0.014202	-1.298965
H	1.668205	0.503789	-2.099824
O	-1.869676	0.667509	0.241233
H	-1.037401	1.150931	0.455229
H	1.262281	0.702947	-0.619327
H	-2.074907	0.159124	1.034111
O	-1.061856	-3.341480	-0.796034
H	-1.844128	-3.719741	-1.213773
O	1.642370	1.516758	3.030713
H	1.578600	2.373181	3.466311
O	0.584112	1.780642	0.580730
H	0.978069	1.700677	1.483889
H	0.082398	-0.580535	-1.483270

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	1.033687
O1	H2	1.033845
O1	H3	1.018746
H4	O15	0.962873
H5	O13	0.964265
H6	O17	0.962989
O7	H11	0.985403
O7	H8	0.963984
O9	H10	0.985988
O9	H12	0.963966
O13	H14	0.964125
O15	H16	0.962950
O17	H18	0.988581

Solvation input


CPCM Dielectric	-0.12945881Eh
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	-458.16735225	Eh
Nuclear Repulsion	290.86816512	Eh
Electronic Energy	-749.03551737	Eh
One Electron Energy	-1199.77126292	Eh
Two Electron Energy	450.73574555	Eh
Potential Energy	-913.37824620	Eh
Kinetic Energy	455.21089395	Eh
Virial Ratio	2.00649470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27963	-0.24578	1.03385
y	0.78008	-0.49337	0.28671
z	0.43108	-0.40457	0.02650
μ [Debye]			2.72784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16735225	Eh
Dispersion correction	-0.00550402	Eh
Final Single Point Energy	-458.12712573	Eh
CPCM Dielectric	-0.12945881	Eh
Nuclear Repulsion	290.86816512	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905241	-0.883839	-1.505503
H	-1.375663	-0.296674	-0.796258
H	-0.960944	-1.859479	-1.217458
H	2.589535	1.382336	2.911633
H	-0.322956	-3.815724	-1.199244
H	0.657111	2.709932	0.341319
O	1.449288	0.013416	-1.298083
H	1.667958	0.504118	-2.098475
O	-1.870917	0.667497	0.240217
H	-1.038738	1.151360	0.453760
H	1.263321	0.701108	-0.617241
H	-2.075765	0.159438	1.033389
O	-1.059940	-3.341626	-0.797193
H	-1.844839	-3.719381	-1.210398
O	1.643855	1.519314	3.029342
H	1.581449	2.374466	3.467440
O	0.583462	1.780045	0.580526
H	0.975192	1.700964	1.484587
H	0.082848	-0.581140	-1.481942

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	1.033684
O1	H2	1.033967
O1	H3	1.018796
H4	O15	0.962772
H5	O13	0.964137
H6	O17	0.962982
O7	H11	0.985419
O7	H8	0.963967
O9	H10	0.986025
O9	H12	0.963955
O13	H14	0.964108
O15	H16	0.962865
O17	H18	0.988450

Solvation input


CPCM Dielectric	-0.12935340Eh
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	-458.16737738	Eh
Nuclear Repulsion	290.87302007	Eh
Electronic Energy	-749.04039744	Eh
One Electron Energy	-1199.78250413	Eh
Two Electron Energy	450.74210668	Eh
Potential Energy	-913.37940623	Eh
Kinetic Energy	455.21202886	Eh
Virial Ratio	2.00649225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27335	-0.24642	1.02693
y	0.77731	-0.49375	0.28356
z	0.43786	-0.40322	0.03463
μ [Debye]			2.70937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16737738	Eh
Dispersion correction	-0.00550403	Eh
Final Single Point Energy	-458.12715194	Eh
CPCM Dielectric	-0.1293534	Eh
Nuclear Repulsion	290.87302007	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905303	-0.883541	-1.505339
H	-1.376085	-0.296867	-0.795725
H	-0.961346	-1.859568	-1.218411
H	2.592872	1.385041	2.910745
H	-0.322400	-3.815330	-1.198240
H	0.655696	2.709063	0.342410
O	1.449587	0.012478	-1.295878
H	1.669215	0.502030	-2.096681
O	-1.872445	0.667576	0.239281
H	-1.040155	1.150758	0.453941
H	1.262666	0.701123	-0.616299
H	-2.078507	0.159427	1.032100
O	-1.061038	-3.341472	-0.798708
H	-1.844466	-3.719571	-1.214630
O	1.646821	1.521093	3.028808
H	1.583516	2.375986	3.467273
O	0.582078	1.779252	0.581635
H	0.975401	1.700062	1.484837
H	0.082911	-0.581407	-1.480694

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	1.033663
O1	H2	1.034105
O1	H3	1.018871
H4	O15	0.963048
H5	O13	0.964237
H6	O17	0.962911
O7	H11	0.985393
O7	H8	0.963941
O9	H10	0.986028
O9	H12	0.963970
O13	H14	0.964214
O15	H16	0.962861
O17	H18	0.988306

Solvation input


CPCM Dielectric	-0.12936819Eh
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	-458.16733857	Eh
Nuclear Repulsion	290.86568551	Eh
Electronic Energy	-749.03302408	Eh
One Electron Energy	-1199.76864634	Eh
Two Electron Energy	450.73562226	Eh
Potential Energy	-913.37827915	Eh
Kinetic Energy	455.21094058	Eh
Virial Ratio	2.00649457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27546	-0.24660	1.02886
y	0.77580	-0.49383	0.28197
z	0.43658	-0.40313	0.03344
μ [Debye]			2.71293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16733857	Eh
Dispersion correction	-0.0055038	Eh
Final Single Point Energy	-458.12711105	Eh
CPCM Dielectric	-0.12936819	Eh
Nuclear Repulsion	290.86568551	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905772	-0.883643	-1.505719
H	-1.378561	-0.295176	-0.798385
H	-0.962407	-1.859472	-1.217733
H	2.600025	1.392655	2.906702
H	-0.322002	-3.814664	-1.201244
H	0.653311	2.705101	0.344073
O	1.450130	0.009331	-1.291068
H	1.671250	0.501147	-2.090039
O	-1.875953	0.667004	0.237005
H	-1.044145	1.150124	0.453737
H	1.263384	0.696001	-0.609362
H	-2.083687	0.158483	1.029174
O	-1.061866	-3.341884	-0.802511
H	-1.844223	-3.719233	-1.221363
O	1.653898	1.525005	3.030534
H	1.589490	2.382822	3.463215
O	0.579170	1.775896	0.585388
H	0.974535	1.698471	1.487772
H	0.082444	-0.581824	-1.479726

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	1.033606
O1	H2	1.034478
O1	H3	1.019012
H4	O15	0.963331
H5	O13	0.964317
H6	O17	0.962887
O7	H11	0.985451
O7	H8	0.963915
O9	H10	0.986044
O9	H12	0.963991
O13	H14	0.964319
O15	H16	0.962918
O17	H18	0.988233

Solvation input


CPCM Dielectric	-0.12944436Eh
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	-458.16734670	Eh
Nuclear Repulsion	290.82033758	Eh
Electronic Energy	-748.98768427	Eh
One Electron Energy	-1199.67614975	Eh
Two Electron Energy	450.68846547	Eh
Potential Energy	-913.37686549	Eh
Kinetic Energy	455.20951879	Eh
Virial Ratio	2.00649773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27571	-0.24785	1.02785
y	0.78541	-0.49307	0.29234
z	0.42659	-0.40432	0.02227
μ [Debye]			2.71680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1673467	Eh
Dispersion correction	-0.00550361	Eh
Final Single Point Energy	-458.12712113	Eh
CPCM Dielectric	-0.12944436	Eh
Nuclear Repulsion	290.82033758	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF38_orca
O	-0.905772	-0.883643	-1.505719
H	-1.378561	-0.295176	-0.798385
H	-0.962407	-1.859472	-1.217733
H	2.600025	1.392655	2.906702
H	-0.322002	-3.814664	-1.201244
H	0.653311	2.705101	0.344073
O	1.450130	0.009331	-1.291068
H	1.671250	0.501147	-2.090039
O	-1.875953	0.667004	0.237005
H	-1.044145	1.150124	0.453737
H	1.263384	0.696001	-0.609362
H	-2.083687	0.158483	1.029174
O	-1.061866	-3.341884	-0.802511
H	-1.844223	-3.719233	-1.221363
O	1.653898	1.525005	3.030534
H	1.589490	2.382822	3.463215
O	0.579170	1.775896	0.585388
H	0.974535	1.698471	1.487772
H	0.082444	-0.581824	-1.479726

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	1.033606
O1	H2	1.034478
O1	H3	1.019012
H4	O15	0.963331
H5	O13	0.964317
H6	O17	0.962887
O7	H11	0.985451
O7	H8	0.963915
O9	H10	0.986044
O9	H12	0.963991
O13	H14	0.964319
O15	H16	0.962918
O17	H18	0.988233

Solvation input


CPCM Dielectric	-0.12943737Eh
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	-458.16736749	Eh
Nuclear Repulsion	290.82033758	Eh
Electronic Energy	-748.98770507	Eh
One Electron Energy	-1199.67624392	Eh
Two Electron Energy	450.68853886	Eh
Potential Energy	-913.37695417	Eh
Kinetic Energy	455.20958668	Eh
Virial Ratio	2.00649762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27571	-0.24826	1.02744
y	0.78541	-0.49334	0.29207
z	0.42659	-0.40400	0.02259
μ [Debye]			2.71563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16736749	Eh
Dispersion correction	-0.00550361	Eh
Final Single Point Energy	-458.12714193	Eh
CPCM Dielectric	-0.12943737	Eh
Nuclear Repulsion	290.82033758	Eh

Report data

This HTML file

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