/6H2O/6Agua-solo/basicity/water CONF8

Title:	/6H2O/6Agua-solo/basicity/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499006
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 CONF8_orca
O	-0.348642	1.175917	-1.171457
H	-1.022969	0.443878	-0.803233
H	0.608710	0.801738	-1.019708
H	1.101544	-2.112614	0.667516
H	-0.570516	-1.901021	2.416270
H	-0.579987	3.564861	0.926973
O	2.003641	0.359876	-0.833658
H	2.364377	0.306128	-1.675041
O	-2.021479	-0.476189	-0.134289
H	-1.525257	-1.060919	0.480185
H	2.063542	-0.537519	-0.423810
H	-2.451041	-1.079394	-0.751129
O	-0.537707	-2.154233	1.479792
H	-0.875312	-3.058383	1.457675
O	1.983048	-2.146476	0.252058
H	2.586510	-2.167152	0.996694
O	-0.758470	3.458831	-0.016268
H	-1.681745	3.659816	-0.130610
H	-0.503522	2.032346	-0.696973

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	H3	1.039019
O1	H19	0.991259
O1	H2	1.061220
H4	O15	0.975090
H5	O13	0.970662
H6	O17	0.965817
O7	H8	0.917030
O7	H11	0.988373
O9	H10	0.982712
O9	H12	0.963780
O13	H14	0.965377
O15	H16	0.958685
O17	H18	0.951791

Solvation input


CPCM Dielectric	-0.13047486Eh
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	-458.16211524	Eh
Nuclear Repulsion	290.91048532	Eh
Electronic Energy	-749.07260056	Eh
One Electron Energy	-1199.73116980	Eh
Two Electron Energy	450.65856924	Eh
Potential Energy	-913.42908231	Eh
Kinetic Energy	455.26696707	Eh
Virial Ratio	2.00635923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97298	-0.39729	-1.37028
y	-1.30296	0.41292	-0.89003
z	1.94877	-0.12234	1.82643
μ [Debye]			6.22904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16211524	Eh
Dispersion correction	-0.00538297	Eh
Final Single Point Energy	-458.12378493	Eh
CPCM Dielectric	-0.13047486	Eh
Nuclear Repulsion	290.91048532	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.362688	1.153245	-1.158526
H	-1.028680	0.455750	-0.765409
H	0.602622	0.803374	-1.001622
H	1.102713	-2.136208	0.688472
H	-0.559181	-1.898011	2.405833
H	-0.579290	3.531597	0.913561
O	1.994984	0.355363	-0.822780
H	2.389601	0.300572	-1.695611
O	-2.009430	-0.469615	-0.131131
H	-1.521538	-1.071057	0.471825
H	2.036224	-0.549946	-0.433215
H	-2.429558	-1.053877	-0.773433
O	-0.543811	-2.148024	1.473907
H	-0.881798	-3.050874	1.456526
O	1.977586	-2.122747	0.254917
H	2.599900	-2.157181	0.988197
O	-0.757060	3.468021	-0.032006
H	-1.692794	3.668782	-0.127667
H	-0.503067	2.030304	-0.690880

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	H3	1.038678
O1	H19	1.003809
O1	H2	1.041434
H4	O15	0.976501
H5	O13	0.965002
H6	O17	0.964231
O7	H8	0.959457
O7	H11	0.986431
O9	H10	0.981492
O9	H12	0.964584
O13	H14	0.964197
O15	H16	0.962372
O17	H18	0.961797

Solvation input


CPCM Dielectric	-0.13064984Eh
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	-458.16703308	Eh
Nuclear Repulsion	291.62552842	Eh
Electronic Energy	-749.79256150	Eh
One Electron Energy	-1201.24056252	Eh
Two Electron Energy	451.44800101	Eh
Potential Energy	-913.36954384	Eh
Kinetic Energy	455.20251076	Eh
Virial Ratio	2.00651254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91863	-0.39999	-1.31862
y	-1.35133	0.40063	-0.95071
z	1.92732	-0.09997	1.82736
μ [Debye]			6.21668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16703308	Eh
Dispersion correction	-0.00540631	Eh
Final Single Point Energy	-458.1283989	Eh
CPCM Dielectric	-0.13064984	Eh
Nuclear Repulsion	291.62552842	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.370414	1.144591	-1.144904
H	-1.034081	0.465738	-0.733950
H	0.601827	0.806732	-0.998581
H	1.104725	-2.143298	0.708444
H	-0.545422	-1.892158	2.392171
H	-0.576752	3.489110	0.899590
O	1.988549	0.356803	-0.815400
H	2.389324	0.287755	-1.691277
O	-2.007265	-0.466333	-0.121862
H	-1.520577	-1.080641	0.469877
H	2.009396	-0.554448	-0.431254
H	-2.408262	-1.033428	-0.792926
O	-0.545472	-2.149015	1.462961
H	-0.892839	-3.048215	1.455764
O	1.969943	-2.106904	0.254637
H	2.612902	-2.137476	0.971769
O	-0.751431	3.471275	-0.050422
H	-1.692953	3.665455	-0.128847
H	-0.496468	2.033922	-0.684840

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	H3	1.039621
O1	H19	1.009187
O1	H2	1.034494
H4	O15	0.977685
H5	O13	0.964057
H6	O17	0.966102
O7	H8	0.965686
O7	H11	0.989132
O9	H10	0.982036
O9	H12	0.965775
O13	H14	0.963990
O15	H16	0.963644
O17	H18	0.964531

Solvation input


CPCM Dielectric	-0.13142607Eh
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	-458.16796336	Eh
Nuclear Repulsion	292.36737749	Eh
Electronic Energy	-750.53534084	Eh
One Electron Energy	-1202.70784549	Eh
Two Electron Energy	452.17250465	Eh
Potential Energy	-913.35881059	Eh
Kinetic Energy	455.19084723	Eh
Virial Ratio	2.00654037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87771	-0.40099	-1.27870
y	-1.38835	0.38873	-0.99962
z	1.92567	-0.07651	1.84916
μ [Debye]			6.25391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16796336	Eh
Dispersion correction	-0.00543437	Eh
Final Single Point Energy	-458.12907694	Eh
CPCM Dielectric	-0.13142607	Eh
Nuclear Repulsion	292.36737749	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.373395	1.139481	-1.131846
H	-1.037879	0.471354	-0.708751
H	0.603437	0.815557	-0.975027
H	1.102145	-2.149507	0.712070
H	-0.528140	-1.886071	2.375645
H	-0.571153	3.443830	0.884334
O	1.985385	0.359937	-0.807155
H	2.378149	0.270032	-1.686128
O	-2.009352	-0.465690	-0.110241
H	-1.520453	-1.089041	0.471625
H	1.989006	-0.554425	-0.421746
H	-2.388431	-1.017650	-0.806809
O	-0.544120	-2.154117	1.449506
H	-0.903968	-3.048749	1.456300
O	1.963069	-2.089130	0.251682
H	2.616495	-2.108276	0.959142
O	-0.740159	3.469620	-0.067799
H	-1.683837	3.661009	-0.134511
H	-0.502057	2.041288	-0.689381

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	H3	1.041019
O1	H19	1.012712
O1	H2	1.032929
H4	O15	0.978158
H5	O13	0.964281
H6	O17	0.967360
O7	H8	0.966923
O7	H11	0.992276
O9	H10	0.982933
O9	H12	0.966213
O13	H14	0.964315
O15	H16	0.963240
O17	H18	0.965199

Solvation input


CPCM Dielectric	-0.13245407Eh
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	-458.16846171	Eh
Nuclear Repulsion	293.14569231	Eh
Electronic Energy	-751.31415402	Eh
One Electron Energy	-1204.23167627	Eh
Two Electron Energy	452.91752225	Eh
Potential Energy	-913.36576156	Eh
Kinetic Energy	455.19729985	Eh
Virial Ratio	2.00652720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87122	-0.40231	-1.27353
y	-1.41365	0.37921	-1.03444
z	1.92789	-0.05223	1.87566
μ [Debye]			6.33416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16846171	Eh
Dispersion correction	-0.005467	Eh
Final Single Point Energy	-458.12932413	Eh
CPCM Dielectric	-0.13245407	Eh
Nuclear Repulsion	293.14569231	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.376677	1.136869	-1.128227
H	-1.039965	0.471652	-0.695827
H	0.602108	0.811447	-0.983995
H	1.097752	-2.149313	0.704679
H	-0.517301	-1.884307	2.364359
H	-0.566172	3.425895	0.876050
O	1.980540	0.365022	-0.797219
H	2.372757	0.265398	-1.673900
O	-2.013654	-0.466542	-0.100313
H	-1.520365	-1.092510	0.475710
H	1.980189	-0.549498	-0.408189
H	-2.380221	-1.011209	-0.807532
O	-0.541783	-2.160230	1.440557
H	-0.909482	-3.051653	1.456906
O	1.958679	-2.078304	0.247597
H	2.612530	-2.087587	0.953739
O	-0.732473	3.461291	-0.072923
H	-1.673807	3.659735	-0.140600
H	-0.497907	2.043305	-0.689969

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	H3	1.041500
O1	H19	1.014097
O1	H2	1.034135
H4	O15	0.977324
H5	O13	0.964439
H6	O17	0.964084
O7	H8	0.965572
O7	H11	0.993827
O9	H10	0.983348
O9	H12	0.964983
O13	H14	0.964419
O15	H16	0.962416
O17	H18	0.964401

Solvation input


CPCM Dielectric	-0.13275894Eh
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	-458.16866302	Eh
Nuclear Repulsion	293.68936450	Eh
Electronic Energy	-751.85802753	Eh
One Electron Energy	-1205.28790989	Eh
Two Electron Energy	453.42988236	Eh
Potential Energy	-913.38511364	Eh
Kinetic Energy	455.21645062	Eh
Virial Ratio	2.00648529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85347	-0.40011	-1.25358
y	-1.40843	0.37359	-1.03485
z	1.91398	-0.03810	1.87588
μ [Debye]			6.30925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16866302	Eh
Dispersion correction	-0.00548725	Eh
Final Single Point Energy	-458.12941462	Eh
CPCM Dielectric	-0.13275894	Eh
Nuclear Repulsion	293.6893645	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.377359	1.136445	-1.128004
H	-1.042603	0.469797	-0.699632
H	0.600213	0.811197	-0.972415
H	1.094273	-2.146443	0.698070
H	-0.513089	-1.885857	2.359417
H	-0.561452	3.410192	0.873410
O	1.978413	0.367342	-0.792472
H	2.367473	0.268924	-1.668392
O	-2.015317	-0.468253	-0.095761
H	-1.519083	-1.093231	0.478779
H	1.981485	-0.548471	-0.404736
H	-2.379236	-1.011284	-0.802822
O	-0.540270	-2.164920	1.436927
H	-0.910057	-3.055021	1.457380
O	1.956697	-2.071988	0.245740
H	2.607626	-2.076823	0.954100
O	-0.724090	3.458353	-0.075877
H	-1.662894	3.664662	-0.147356
H	-0.505975	2.044833	-0.695482

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	H3	1.041941
O1	H19	1.014291
O1	H2	1.034636
H4	O15	0.976689
H5	O13	0.964159
H6	O17	0.964322
O7	H8	0.963478
O7	H11	0.994516
O9	H10	0.983332
O9	H12	0.962941
O13	H14	0.964075
O15	H16	0.962032
O17	H18	0.963860

Solvation input


CPCM Dielectric	-0.13294168Eh
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	-458.16873611	Eh
Nuclear Repulsion	293.93471570	Eh
Electronic Energy	-752.10345182	Eh
One Electron Energy	-1205.76260487	Eh
Two Electron Energy	453.65915305	Eh
Potential Energy	-913.40323744	Eh
Kinetic Energy	455.23450133	Eh
Virial Ratio	2.00644555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86245	-0.39941	-1.26186
y	-1.40550	0.37286	-1.03264
z	1.91114	-0.03254	1.87859
μ [Debye]			6.32277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16873611	Eh
Dispersion correction	-0.00549691	Eh
Final Single Point Energy	-458.12944606	Eh
CPCM Dielectric	-0.13294168	Eh
Nuclear Repulsion	293.9347157	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.378885	1.136701	-1.129743
H	-1.041152	0.468655	-0.698614
H	0.598941	0.809716	-0.978562
H	1.094235	-2.145155	0.698837
H	-0.514341	-1.888513	2.361184
H	-0.558656	3.412206	0.873126
O	1.977322	0.369407	-0.792939
H	2.370071	0.271590	-1.667324
O	-2.017030	-0.469071	-0.095061
H	-1.521919	-1.095146	0.479250
H	1.981484	-0.545377	-0.402680
H	-2.381614	-1.011727	-0.803149
O	-0.540679	-2.165536	1.438198
H	-0.907778	-3.056530	1.456870
O	1.956762	-2.070413	0.245582
H	2.607535	-2.079705	0.954454
O	-0.722750	3.459257	-0.075893
H	-1.661988	3.664587	-0.147143
H	-0.504803	2.044512	-0.695521

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	H3	1.042074
O1	H19	1.014162
O1	H2	1.034773
H4	O15	0.977230
H5	O13	0.964022
H6	O17	0.964250
O7	H8	0.963519
O7	H11	0.994560
O9	H10	0.983330
O9	H12	0.963735
O13	H14	0.963836
O15	H16	0.962336
O17	H18	0.964057

Solvation input


CPCM Dielectric	-0.13289750Eh
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	-458.16873283	Eh
Nuclear Repulsion	293.85359709	Eh
Electronic Energy	-752.02232992	Eh
One Electron Energy	-1205.60381980	Eh
Two Electron Energy	453.58148989	Eh
Potential Energy	-913.39458561	Eh
Kinetic Energy	455.22585279	Eh
Virial Ratio	2.00646466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85374	-0.39796	-1.25170
y	-1.41428	0.37329	-1.04100
z	1.91220	-0.03435	1.87786
μ [Debye]			6.31716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16873283	Eh
Dispersion correction	-0.00549402	Eh
Final Single Point Energy	-458.12945422	Eh
CPCM Dielectric	-0.1328975	Eh
Nuclear Repulsion	293.85359709	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF8_orca
O	-0.378885	1.136701	-1.129743
H	-1.041152	0.468655	-0.698614
H	0.598941	0.809716	-0.978562
H	1.094235	-2.145155	0.698837
H	-0.514341	-1.888513	2.361184
H	-0.558656	3.412206	0.873126
O	1.977322	0.369407	-0.792939
H	2.370071	0.271590	-1.667324
O	-2.017030	-0.469071	-0.095061
H	-1.521919	-1.095146	0.479250
H	1.981484	-0.545377	-0.402680
H	-2.381614	-1.011727	-0.803149
O	-0.540679	-2.165536	1.438198
H	-0.907778	-3.056530	1.456870
O	1.956762	-2.070413	0.245582
H	2.607535	-2.079705	0.954454
O	-0.722750	3.459257	-0.075893
H	-1.661988	3.664587	-0.147143
H	-0.504803	2.044512	-0.695521

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	H3	1.042074
O1	H19	1.014162
O1	H2	1.034773
H4	O15	0.977230
H5	O13	0.964022
H6	O17	0.964250
O7	H8	0.963519
O7	H11	0.994560
O9	H10	0.983330
O9	H12	0.963735
O13	H14	0.963836
O15	H16	0.962336
O17	H18	0.964057

Solvation input


CPCM Dielectric	-0.13289778Eh
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	-458.16875398	Eh
Nuclear Repulsion	293.85359709	Eh
Electronic Energy	-752.02235107	Eh
One Electron Energy	-1205.60514138	Eh
Two Electron Energy	453.58279031	Eh
Potential Energy	-913.39598202	Eh
Kinetic Energy	455.22722805	Eh
Virial Ratio	2.00646167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85374	-0.39785	-1.25159
y	-1.41428	0.37333	-1.04095
z	1.91220	-0.03431	1.87789
μ [Debye]			6.31705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16875398	Eh
Dispersion correction	-0.00549402	Eh
Final Single Point Energy	-458.12947537	Eh
CPCM Dielectric	-0.13289778	Eh
Nuclear Repulsion	293.85359709	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