/9H2O/9Agua-solo/basicity/gas CONF169

Title:	/9H2O/9Agua-solo/basicity/gas CONF169_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497550
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.434498	0.016819	0.930369
H	-2.724066	0.433205	0.072944
H	-3.222889	-0.324918	1.359228
H	0.701606	1.348571	1.341412
H	0.076709	-2.162984	0.051119
H	1.295791	-3.588665	1.984698
O	-2.999249	0.944036	-1.444100
H	-3.150036	1.870551	-1.641924
O	1.538525	1.379186	0.735645
H	2.054975	0.507345	0.793738
H	-2.267140	0.650339	-2.012919
H	1.290297	1.608902	-0.237156
O	-0.327591	-1.365914	-0.306714
H	-1.091632	-1.133409	0.245033
O	-0.467403	1.262886	2.217843
H	-1.270238	0.860587	1.809517
O	1.536974	-3.251957	1.116814
H	1.953591	-3.987108	0.657115
O	2.888577	-0.771320	0.885505
H	3.657887	-0.754447	1.460519
H	2.447706	-1.629222	1.007217
O	-0.603084	-0.057333	-2.546375
H	-0.533847	-0.533716	-3.378075
H	-0.452715	-0.703613	-1.810383
O	0.868258	1.968316	-1.604289
H	1.530008	2.345264	-2.189623
H	0.394789	1.255964	-2.089561
H	-0.731341	2.068963	2.668513

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	H2	0.996195
O1	H3	0.960346
H4	O9	1.033598
H5	O13	0.962717
H6	O17	0.961647
O7	H11	0.972521
O7	H8	0.959323
O9	H10	1.014989
O9	H12	1.029917
O13	H14	0.970691
O15	H16	0.986468
O15	H28	0.960483
O17	H18	0.961946
O19	H21	0.972202
O19	H20	0.960606
O22	H23	0.960968
O22	H24	0.990945
O25	H26	0.960530
O25	H27	0.983416

Total SCF energy

	Value	Units
Total Energy	-686.92918455	Eh
Nuclear Repulsion	606.78165594	Eh
Electronic Energy	-1293.71084049	Eh
One Electron Energy	-2143.66878624	Eh
Two Electron Energy	849.95794576	Eh
Potential Energy	-1369.67122538	Eh
Kinetic Energy	682.74204083	Eh
Virial Ratio	2.00613283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03443	0.68126	0.64683
y	-1.76337	0.38920	-1.37417
z	0.10234	0.30832	0.41066
μ [Debye]			3.99910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92918455	Eh
Dispersion correction	-0.00992127	Eh
Final Single Point Energy	-686.86526744	Eh
Nuclear Repulsion	606.78165594	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.434761	0.016915	0.930481
H	-2.724593	0.432691	0.072804
H	-3.222804	-0.326882	1.358476
H	0.703802	1.349465	1.343187
H	0.078020	-2.160510	0.052247
H	1.296934	-3.589335	1.983332
O	-2.998753	0.943799	-1.444325
H	-3.149516	1.870333	-1.641658
O	1.539480	1.378200	0.735601
H	2.055459	0.506178	0.793209
H	-2.267122	0.649583	-2.013744
H	1.289097	1.605924	-0.237211
O	-0.324613	-1.362240	-0.304207
H	-1.091364	-1.132099	0.244905
O	-0.467866	1.263620	2.217123
H	-1.269705	0.858975	1.809614
O	1.537553	-3.252351	1.115719
H	1.953142	-3.986780	0.654852
O	2.889743	-0.772393	0.884921
H	3.656881	-0.755058	1.461516
H	2.445476	-1.627867	1.011082
O	-0.602007	-0.057338	-2.546336
H	-0.535382	-0.535073	-3.376659
H	-0.458283	-0.703541	-1.809211
O	0.869453	1.969471	-1.604928
H	1.531682	2.344231	-2.189988
H	0.393348	1.258906	-2.090794
H	-0.733333	2.069510	2.666120

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	H2	0.996234
O1	H3	0.960410
H4	O9	1.033607
H5	O13	0.962501
H6	O17	0.961357
O7	H11	0.972669
O7	H8	0.959237
O9	H10	1.014877
O9	H12	1.030006
O13	H14	0.970771
O15	H16	0.986279
O15	H28	0.959963
O17	H18	0.961508
O19	H21	0.972176
O19	H20	0.959824
O22	H23	0.960263
O22	H24	0.990751
O25	H26	0.959837
O25	H27	0.983689

Total SCF energy

	Value	Units
Total Energy	-686.92919357	Eh
Nuclear Repulsion	606.82334738	Eh
Electronic Energy	-1293.75254094	Eh
One Electron Energy	-2143.74507415	Eh
Two Electron Energy	849.99253321	Eh
Potential Energy	-1369.67673216	Eh
Kinetic Energy	682.74753859	Eh
Virial Ratio	2.00612475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05429	0.68522	0.63093
y	-1.77099	0.38988	-1.38111
z	0.10403	0.30780	0.41183
μ [Debye]			3.99891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92919357	Eh
Dispersion correction	-0.00992403	Eh
Final Single Point Energy	-686.86527668	Eh
Nuclear Repulsion	606.82334738	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.435786	0.016139	0.930590
H	-2.725278	0.432774	0.073164
H	-3.223820	-0.329588	1.357148
H	0.703268	1.347156	1.341709
H	0.078745	-2.157676	0.054085
H	1.298003	-3.592014	1.981827
O	-2.999300	0.943464	-1.444228
H	-3.150405	1.870117	-1.640368
O	1.540082	1.377007	0.736098
H	2.055665	0.504620	0.790874
H	-2.267968	0.649639	-2.014339
H	1.291099	1.607576	-0.236441
O	-0.322486	-1.358452	-0.301406
H	-1.089764	-1.128414	0.247076
O	-0.469012	1.264112	2.216460
H	-1.270122	0.857847	1.809604
O	1.536560	-3.252413	1.114964
H	1.952898	-3.984036	0.650983
O	2.891107	-0.773531	0.884848
H	3.655475	-0.755801	1.464163
H	2.444886	-1.627729	1.012546
O	-0.604990	-0.057573	-2.545800
H	-0.538974	-0.536839	-3.374656
H	-0.452723	-0.700184	-1.807645
O	0.870422	1.969464	-1.605841
H	1.532920	2.342162	-2.191082
H	0.394860	1.257654	-2.090703
H	-0.735382	2.070861	2.662523

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	H2	0.996278
O1	H3	0.960456
H4	O9	1.033399
H5	O13	0.962351
H6	O17	0.961088
O7	H11	0.972731
O7	H8	0.959161
O9	H10	1.014833
O9	H12	1.030042
O13	H14	0.970807
O15	H16	0.986083
O15	H28	0.959567
O17	H18	0.961191
O19	H21	0.972149
O19	H20	0.959259
O22	H23	0.959717
O22	H24	0.990458
O25	H26	0.959330
O25	H27	0.983831

Total SCF energy

	Value	Units
Total Energy	-686.92922502	Eh
Nuclear Repulsion	606.86968597	Eh
Electronic Energy	-1293.79891099	Eh
One Electron Energy	-2143.82822464	Eh
Two Electron Energy	850.02931365	Eh
Potential Energy	-1369.68128790	Eh
Kinetic Energy	682.75206288	Eh
Virial Ratio	2.00611812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05008	0.68579	0.63570
y	-1.77236	0.38996	-1.38241
z	0.09984	0.30866	0.40850
μ [Debye]			4.00448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92922502	Eh
Dispersion correction	-0.00992809	Eh
Final Single Point Energy	-686.86528291	Eh
Nuclear Repulsion	606.86968597	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.436810	0.014759	0.930320
H	-2.726514	0.431234	0.072865
H	-3.224537	-0.332019	1.356526
H	0.702778	1.346552	1.340893
H	0.079917	-2.154933	0.055598
H	1.297963	-3.595249	1.980531
O	-2.999928	0.943074	-1.444127
H	-3.151031	1.869894	-1.639575
O	1.540193	1.376121	0.736448
H	2.055977	0.503857	0.792274
H	-2.267637	0.649856	-2.013319
H	1.292060	1.605920	-0.236188
O	-0.319136	-1.353593	-0.297888
H	-1.088287	-1.125334	0.248812
O	-0.470297	1.264826	2.215339
H	-1.271338	0.858836	1.808141
O	1.535487	-3.252064	1.114702
H	1.952849	-3.981227	0.647429
O	2.892075	-0.774023	0.884828
H	3.655087	-0.756161	1.466511
H	2.446575	-1.628912	1.010222
O	-0.605702	-0.057638	-2.545057
H	-0.540861	-0.538208	-3.373572
H	-0.454803	-0.699598	-1.806097
O	0.872044	1.968919	-1.606314
H	1.535464	2.340457	-2.191753
H	0.395168	1.258497	-2.091430
H	-0.736759	2.072512	2.660069

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	H2	0.996298
O1	H3	0.960427
H4	O9	1.033195
H5	O13	0.962466
H6	O17	0.961173
O7	H11	0.972731
O7	H8	0.959181
O9	H10	1.014886
O9	H12	1.029756
O13	H14	0.970864
O15	H16	0.986055
O15	H28	0.959762
O17	H18	0.961360
O19	H21	0.972126
O19	H20	0.959615
O22	H23	0.959994
O22	H24	0.990427
O25	H26	0.959638
O25	H27	0.983589

Total SCF energy

	Value	Units
Total Energy	-686.92926898	Eh
Nuclear Repulsion	606.93956192	Eh
Electronic Energy	-1293.86883090	Eh
One Electron Energy	-2143.97057500	Eh
Two Electron Energy	850.10174410	Eh
Potential Energy	-1369.67979642	Eh
Kinetic Energy	682.75052744	Eh
Virial Ratio	2.00612045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05349	0.68706	0.63357
y	-1.77792	0.39012	-1.38779
z	0.09326	0.31059	0.40386
μ [Debye]			4.01128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92926898	Eh
Dispersion correction	-0.00993185	Eh
Final Single Point Energy	-686.86528946	Eh
Nuclear Repulsion	606.93956192	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.438805	0.012668	0.929467
H	-2.729592	0.428671	0.072169
H	-3.225557	-0.336065	1.355821
H	0.703522	1.346880	1.340513
H	0.082073	-2.149222	0.059779
H	1.298302	-3.598814	1.975838
O	-3.001414	0.942554	-1.443827
H	-3.152271	1.869555	-1.638744
O	1.541092	1.374737	0.736490
H	2.056605	0.502285	0.794004
H	-2.268234	0.649619	-2.012094
H	1.293373	1.602703	-0.236069
O	-0.314964	-1.346242	-0.292584
H	-1.085552	-1.119063	0.252725
O	-0.472383	1.267057	2.212455
H	-1.273354	0.858742	1.807428
O	1.536370	-3.252862	1.111049
H	1.952885	-3.980930	0.641145
O	2.893415	-0.775072	0.885120
H	3.654708	-0.756492	1.469742
H	2.446223	-1.628906	1.012015
O	-0.607748	-0.057609	-2.543529
H	-0.544490	-0.539925	-3.371577
H	-0.456259	-0.698389	-1.803565
O	0.875043	1.967921	-1.607304
H	1.539982	2.337669	-2.192772
H	0.396850	1.259034	-2.092588
H	-0.739778	2.075883	2.655147

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	H2	0.996281
O1	H3	0.960402
H4	O9	1.033026
H5	O13	0.962588
H6	O17	0.961363
O7	H11	0.972775
O7	H8	0.959209
O9	H10	1.015004
O9	H12	1.029176
O13	H14	0.970968
O15	H16	0.986064
O15	H28	0.960039
O17	H18	0.961446
O19	H21	0.972171
O19	H20	0.960050
O22	H23	0.960361
O22	H24	0.990502
O25	H26	0.960016
O25	H27	0.983204

Total SCF energy

	Value	Units
Total Energy	-686.92933417	Eh
Nuclear Repulsion	607.02693949	Eh
Electronic Energy	-1293.95627366	Eh
One Electron Energy	-2144.14637699	Eh
Two Electron Energy	850.19010333	Eh
Potential Energy	-1369.67613487	Eh
Kinetic Energy	682.74680070	Eh
Virial Ratio	2.00612604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06035	0.69020	0.62985
y	-1.78502	0.39068	-1.39434
z	0.09567	0.31084	0.40651
μ [Debye]			4.02387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92933417	Eh
Dispersion correction	-0.00993719	Eh
Final Single Point Energy	-686.86529479	Eh
Nuclear Repulsion	607.02693949	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.440467	0.010707	0.929271
H	-2.731834	0.426991	0.072178
H	-3.226441	-0.340217	1.355289
H	0.702689	1.345586	1.338715
H	0.083418	-2.144304	0.062771
H	1.299229	-3.603194	1.971034
O	-3.003322	0.941327	-1.443295
H	-3.154119	1.868418	-1.637808
O	1.541791	1.373608	0.737038
H	2.056839	0.500684	0.794228
H	-2.269280	0.648853	-2.010866
H	1.296369	1.602922	-0.235463
O	-0.310443	-1.338595	-0.287057
H	-1.085015	-1.114872	0.254457
O	-0.474521	1.269347	2.210129
H	-1.275655	0.860751	1.805996
O	1.536749	-3.253658	1.107548
H	1.952486	-3.980061	0.634369
O	2.894291	-0.775468	0.887605
H	3.654315	-0.756734	1.473706
H	2.447448	-1.629715	1.013013
O	-0.609740	-0.057553	-2.541932
H	-0.547952	-0.541841	-3.368866
H	-0.457294	-0.696671	-1.800640
O	0.878954	1.966978	-1.608311
H	1.544707	2.334240	-2.194266
H	0.398487	1.259342	-2.092910
H	-0.741610	2.079544	2.650399

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	H2	0.996391
O1	H3	0.960414
H4	O9	1.032905
H5	O13	0.962639
H6	O17	0.961353
O7	H11	0.972880
O7	H8	0.959204
O9	H10	1.015156
O9	H12	1.028871
O13	H14	0.971211
O15	H16	0.985946
O15	H28	0.959997
O17	H18	0.961456
O19	H21	0.972180
O19	H20	0.959949
O22	H23	0.960298
O22	H24	0.990568
O25	H26	0.959923
O25	H27	0.983073

Total SCF energy

	Value	Units
Total Energy	-686.92938321	Eh
Nuclear Repulsion	607.10495530	Eh
Electronic Energy	-1294.03433851	Eh
One Electron Energy	-2144.30427648	Eh
Two Electron Energy	850.26993797	Eh
Potential Energy	-1369.67666379	Eh
Kinetic Energy	682.74728059	Eh
Virial Ratio	2.00612540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06723	0.69286	0.62563
y	-1.79411	0.39122	-1.40289
z	0.08632	0.31289	0.39921
μ [Debye]			4.03409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92938321	Eh
Dispersion correction	-0.00994151	Eh
Final Single Point Energy	-686.86529936	Eh
Nuclear Repulsion	607.1049553	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF169_orca
O	-2.440467	0.010707	0.929271
H	-2.731834	0.426991	0.072178
H	-3.226441	-0.340217	1.355289
H	0.702689	1.345586	1.338715
H	0.083418	-2.144304	0.062771
H	1.299229	-3.603194	1.971034
O	-3.003322	0.941327	-1.443295
H	-3.154119	1.868418	-1.637808
O	1.541791	1.373608	0.737038
H	2.056839	0.500684	0.794228
H	-2.269280	0.648853	-2.010866
H	1.296369	1.602922	-0.235463
O	-0.310443	-1.338595	-0.287057
H	-1.085015	-1.114872	0.254457
O	-0.474521	1.269347	2.210129
H	-1.275655	0.860751	1.805996
O	1.536749	-3.253658	1.107548
H	1.952486	-3.980061	0.634369
O	2.894291	-0.775468	0.887605
H	3.654315	-0.756734	1.473706
H	2.447448	-1.629715	1.013013
O	-0.609740	-0.057553	-2.541932
H	-0.547952	-0.541841	-3.368866
H	-0.457294	-0.696671	-1.800640
O	0.878954	1.966978	-1.608311
H	1.544707	2.334240	-2.194266
H	0.398487	1.259342	-2.092910
H	-0.741610	2.079544	2.650399

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	H2	0.996391
O1	H3	0.960414
H4	O9	1.032905
H5	O13	0.962639
H6	O17	0.961353
O7	H11	0.972880
O7	H8	0.959204
O9	H10	1.015156
O9	H12	1.028871
O13	H14	0.971211
O15	H16	0.985946
O15	H28	0.959997
O17	H18	0.961456
O19	H21	0.972180
O19	H20	0.959949
O22	H23	0.960298
O22	H24	0.990568
O25	H26	0.959923
O25	H27	0.983073

Total SCF energy

	Value	Units
Total Energy	-686.92938573	Eh
Nuclear Repulsion	607.10495530	Eh
Electronic Energy	-1294.03434103	Eh
One Electron Energy	-2144.30442440	Eh
Two Electron Energy	850.27008336	Eh
Potential Energy	-1369.67683518	Eh
Kinetic Energy	682.74744945	Eh
Virial Ratio	2.00612516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06723	0.69292	0.62569
y	-1.79411	0.39126	-1.40285
z	0.08632	0.31297	0.39929
μ [Debye]			4.03410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92938573	Eh
Dispersion correction	-0.00994151	Eh
Final Single Point Energy	-686.86530188	Eh
Nuclear Repulsion	607.1049553	Eh

Report data

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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