/6H2O/6Agua-solo/basicity/water CONF44

Title:	/6H2O/6Agua-solo/basicity/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498948
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 CONF44_orca
O	-0.582614	-0.886983	-1.288486
H	-1.138181	-0.158351	-0.813310
H	-0.742372	-1.754060	-0.765538
H	2.009391	2.554128	0.253442
H	-1.390280	-3.648254	-0.747748
H	0.419957	1.669923	1.555284
O	1.871062	-0.320280	-1.009296
H	2.293482	0.002217	-1.813339
O	-1.981199	0.833443	-0.091484
H	-1.454006	1.098471	0.715329
H	1.947740	0.417556	-0.360858
H	-2.784480	0.412988	0.242674
O	-1.069575	-3.066094	-0.044465
H	-0.237436	-3.479005	0.215950
O	1.973869	1.735079	0.765916
H	2.748543	1.771823	1.343970
O	-0.471658	1.552941	1.934316
H	-0.749953	2.430221	2.294431
H	0.416853	-0.647867	-1.236084

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	1.032159
O1	H3	1.025095
O1	H19	1.029008
H4	O15	0.966816
H5	O13	0.967662
H6	O17	0.975873
O7	H11	0.985268
O7	H8	0.963809
O9	H10	0.999560
O9	H12	0.966284
O13	H14	0.964763
O15	H16	0.967273
O17	H18	0.988307

Solvation input


CPCM Dielectric	-0.13159685Eh
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	-458.16726694	Eh
Nuclear Repulsion	297.05885672	Eh
Electronic Energy	-755.22612367	Eh
One Electron Energy	-1212.23267620	Eh
Two Electron Energy	457.00655253	Eh
Potential Energy	-913.32412616	Eh
Kinetic Energy	455.15685922	Eh
Virial Ratio	2.00661400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.56922	0.13376	1.70298
y	0.82376	-0.41209	0.41167
z	0.25300	-0.35442	-0.10142
μ [Debye]			4.46077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16726694	Eh
Dispersion correction	-0.00559051	Eh
Final Single Point Energy	-458.12745139	Eh
CPCM Dielectric	-0.13159685	Eh
Nuclear Repulsion	297.05885672	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.575728	-0.880973	-1.284198
H	-1.152467	-0.163037	-0.811490
H	-0.739037	-1.762212	-0.791383
H	2.016214	2.565268	0.254758
H	-1.397620	-3.667284	-0.738058
H	0.413806	1.656694	1.582118
O	1.880415	-0.328396	-1.009631
H	2.275290	-0.000136	-1.825110
O	-1.977303	0.841048	-0.097612
H	-1.454586	1.132060	0.701166
H	1.957897	0.413589	-0.368963
H	-2.765206	0.405934	0.247307
O	-1.065832	-3.068069	-0.056812
H	-0.234596	-3.473483	0.219620
O	1.969276	1.742327	0.755585
H	2.737845	1.762815	1.338687
O	-0.485792	1.550288	1.954302
H	-0.742797	2.423761	2.276000
H	0.419356	-0.632305	-1.195603

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	1.035139
O1	H3	1.022799
O1	H19	1.029503
H4	O15	0.964501
H5	O13	0.966042
H6	O17	0.979347
O7	H11	0.983362
O7	H8	0.963684
O9	H10	0.997982
O9	H12	0.963890
O13	H14	0.965261
O15	H16	0.964949
O17	H18	0.965658

Solvation input


CPCM Dielectric	-0.13151665Eh
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	-458.16840390	Eh
Nuclear Repulsion	296.93036679	Eh
Electronic Energy	-755.09877069	Eh
One Electron Energy	-1211.92029069	Eh
Two Electron Energy	456.82152000	Eh
Potential Energy	-913.38250969	Eh
Kinetic Energy	455.21410579	Eh
Virial Ratio	2.00648991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.55576	0.12110	1.67686
y	0.80255	-0.40718	0.39537
z	0.26569	-0.35456	-0.08887
μ [Debye]			4.38493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1684039	Eh
Dispersion correction	-0.0055855	Eh
Final Single Point Energy	-458.12884459	Eh
CPCM Dielectric	-0.13151665	Eh
Nuclear Repulsion	296.93036679	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.573827	-0.874927	-1.274383
H	-1.139821	-0.151765	-0.791849
H	-0.751019	-1.761126	-0.799312
H	2.023280	2.577587	0.259988
H	-1.402674	-3.691697	-0.733155
H	0.401869	1.656364	1.593618
O	1.883983	-0.332700	-1.011163
H	2.249021	0.001008	-1.839396
O	-1.967302	0.857214	-0.105173
H	-1.445666	1.129548	0.697480
H	1.962220	0.414243	-0.377891
H	-2.747521	0.406234	0.235785
O	-1.063354	-3.077441	-0.070181
H	-0.229673	-3.470592	0.215638
O	1.963976	1.749075	0.749224
H	2.728301	1.751638	1.337057
O	-0.494718	1.551600	1.973470
H	-0.743981	2.430660	2.265415
H	0.425978	-0.647066	-1.174617

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	1.037377
O1	H3	1.020999
O1	H19	1.030283
H4	O15	0.964003
H5	O13	0.965393
H6	O17	0.979352
O7	H11	0.982384
O7	H8	0.964668
O9	H10	0.995250
O9	H12	0.963523
O13	H14	0.965031
O15	H16	0.964234
O17	H18	0.959224

Solvation input


CPCM Dielectric	-0.13183226Eh
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	-458.16860262	Eh
Nuclear Repulsion	296.79080154	Eh
Electronic Energy	-754.95940416	Eh
One Electron Energy	-1211.58250151	Eh
Two Electron Energy	456.62309735	Eh
Potential Energy	-913.39477010	Eh
Kinetic Energy	455.22616747	Eh
Virial Ratio	2.00646368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.54598	0.10514	1.65112
y	0.75919	-0.40182	0.35737
z	0.26516	-0.35623	-0.09106
μ [Debye]			4.30023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16860262	Eh
Dispersion correction	-0.00558652	Eh
Final Single Point Energy	-458.1291599	Eh
CPCM Dielectric	-0.13183226	Eh
Nuclear Repulsion	296.79080154	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.570859	-0.874651	-1.270114
H	-1.142990	-0.146578	-0.796657
H	-0.752760	-1.760377	-0.800256
H	2.025804	2.585671	0.265828
H	-1.404014	-3.708677	-0.730145
H	0.394633	1.648925	1.607444
O	1.886003	-0.338054	-1.012039
H	2.227797	-0.001800	-1.849576
O	-1.955695	0.863696	-0.108108
H	-1.440951	1.140473	0.696785
H	1.965466	0.413387	-0.384562
H	-2.733608	0.408141	0.232260
O	-1.059986	-3.086600	-0.078066
H	-0.224564	-3.472014	0.210772
O	1.959869	1.752043	0.745620
H	2.721460	1.743506	1.336652
O	-0.499407	1.552363	1.993421
H	-0.746069	2.445738	2.252780
H	0.428911	-0.647354	-1.161548

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	1.039993
O1	H3	1.019002
O1	H19	1.031014
H4	O15	0.964097
H5	O13	0.964646
H6	O17	0.978575
O7	H11	0.982194
O7	H8	0.965069
O9	H10	0.994696
O9	H12	0.963602
O13	H14	0.964314
O15	H16	0.964060
O17	H18	0.962407

Solvation input


CPCM Dielectric	-0.13188744Eh
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	-458.16864524	Eh
Nuclear Repulsion	296.58126354	Eh
Electronic Energy	-754.74990878	Eh
One Electron Energy	-1211.15118482	Eh
Two Electron Energy	456.40127604	Eh
Potential Energy	-913.39195759	Eh
Kinetic Energy	455.22331236	Eh
Virial Ratio	2.00647008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.51680	0.09540	1.61219
y	0.76968	-0.39433	0.37534
z	0.24182	-0.35875	-0.11693
μ [Debye]			4.21795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16864524	Eh
Dispersion correction	-0.00558246	Eh
Final Single Point Energy	-458.1292792	Eh
CPCM Dielectric	-0.13188744	Eh
Nuclear Repulsion	296.58126354	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.570271	-0.874497	-1.268697
H	-1.136240	-0.144825	-0.787862
H	-0.750920	-1.763129	-0.805279
H	2.025926	2.586545	0.268717
H	-1.403579	-3.715701	-0.728854
H	0.391735	1.651161	1.614317
O	1.885311	-0.339549	-1.015139
H	2.219361	-0.001858	-1.853905
O	-1.950089	0.865452	-0.109563
H	-1.440638	1.144667	0.698034
H	1.964063	0.412154	-0.387737
H	-2.730475	0.412259	0.228430
O	-1.059286	-3.091404	-0.079953
H	-0.223422	-3.474882	0.208906
O	1.958400	1.751106	0.744989
H	2.719274	1.739789	1.336704
O	-0.501919	1.557695	2.000189
H	-0.749110	2.453692	2.252499
H	0.430887	-0.650855	-1.165371

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	1.041127
O1	H3	1.018360
O1	H19	1.031023
H4	O15	0.964030
H5	O13	0.964032
H6	O17	0.977881
O7	H11	0.982289
O7	H8	0.963926
O9	H10	0.994844
O9	H12	0.963652
O13	H14	0.963931
O15	H16	0.963942
O17	H18	0.963107

Solvation input


CPCM Dielectric	-0.13185684Eh
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	-458.16863013	Eh
Nuclear Repulsion	296.48694838	Eh
Electronic Energy	-754.65557851	Eh
One Electron Energy	-1210.95940564	Eh
Two Electron Energy	456.30382714	Eh
Potential Energy	-913.39460087	Eh
Kinetic Energy	455.22597074	Eh
Virial Ratio	2.00646417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.51097	0.09128	1.60225
y	0.76964	-0.38966	0.37999
z	0.23886	-0.35842	-0.11956
μ [Debye]			4.19659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16863013	Eh
Dispersion correction	-0.00557874	Eh
Final Single Point Energy	-458.12931195	Eh
CPCM Dielectric	-0.13185684	Eh
Nuclear Repulsion	296.48694838	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.570306	-0.876298	-1.268196
H	-1.136475	-0.142880	-0.789868
H	-0.750668	-1.763417	-0.805025
H	2.026489	2.584802	0.272356
H	-1.401198	-3.723977	-0.728559
H	0.388467	1.660279	1.621114
O	1.884613	-0.340912	-1.018681
H	2.209350	-0.001654	-1.859524
O	-1.941629	0.867318	-0.110232
H	-1.435128	1.141062	0.700948
H	1.963097	0.410903	-0.391269
H	-2.727134	0.419665	0.223799
O	-1.057386	-3.098598	-0.081165
H	-0.220526	-3.480599	0.205979
O	1.957366	1.747974	0.745703
H	2.717745	1.734579	1.337915
O	-0.504641	1.568023	2.006612
H	-0.754516	2.463575	2.255565
H	0.431465	-0.652038	-1.167096

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	1.042711
O1	H3	1.016877
O1	H19	1.031532
H4	O15	0.963907
H5	O13	0.963548
H6	O17	0.977119
O7	H11	0.982360
O7	H8	0.963103
O9	H10	0.994732
O9	H12	0.963840
O13	H14	0.963697
O15	H16	0.963883
O17	H18	0.962512

Solvation input


CPCM Dielectric	-0.13171894Eh
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	-458.16860842	Eh
Nuclear Repulsion	296.36049071	Eh
Electronic Energy	-754.52909913	Eh
One Electron Energy	-1210.70570855	Eh
Two Electron Energy	456.17660942	Eh
Potential Energy	-913.39937613	Eh
Kinetic Energy	455.23076771	Eh
Virial Ratio	2.00645352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49562	0.08770	1.58332
y	0.77302	-0.38152	0.39150
z	0.23304	-0.35880	-0.12576
μ [Debye]			4.15798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16860842	Eh
Dispersion correction	-0.00557318	Eh
Final Single Point Energy	-458.12933634	Eh
CPCM Dielectric	-0.13171894	Eh
Nuclear Repulsion	296.36049071	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.570142	-0.878314	-1.267105
H	-1.132833	-0.142931	-0.784351
H	-0.751058	-1.765389	-0.807233
H	2.026752	2.579327	0.277673
H	-1.398074	-3.735278	-0.729317
H	0.384745	1.668876	1.629081
O	1.885259	-0.340578	-1.025576
H	2.198950	0.004538	-1.868735
O	-1.934207	0.867344	-0.111042
H	-1.433639	1.153379	0.699929
H	1.962020	0.409104	-0.395555
H	-2.722942	0.424641	0.223275
O	-1.054949	-3.107988	-0.082899
H	-0.216751	-3.488964	0.202473
O	1.955888	1.741064	0.748223
H	2.716325	1.725318	1.340549
O	-0.509944	1.582077	2.011909
H	-0.759761	2.478145	2.257616
H	0.433294	-0.656594	-1.168649

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	1.044251
O1	H3	1.015438
O1	H19	1.032345
H4	O15	0.963911
H5	O13	0.963890
H6	O17	0.977016
O7	H11	0.982264
O7	H8	0.963548
O9	H10	0.995017
O9	H12	0.964291
O13	H14	0.963927
O15	H16	0.964034
O17	H18	0.962143

Solvation input


CPCM Dielectric	-0.13163582Eh
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	-458.16858803	Eh
Nuclear Repulsion	296.16022880	Eh
Electronic Energy	-754.32881684	Eh
One Electron Energy	-1210.31210787	Eh
Two Electron Energy	455.98329103	Eh
Potential Energy	-913.39276203	Eh
Kinetic Energy	455.22417400	Eh
Virial Ratio	2.00646805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.48542	0.08464	1.57007
y	0.78319	-0.37232	0.41087
z	0.23433	-0.35752	-0.12319
μ [Debye]			4.13704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16858803	Eh
Dispersion correction	-0.00556529	Eh
Final Single Point Energy	-458.12935382	Eh
CPCM Dielectric	-0.13163582	Eh
Nuclear Repulsion	296.1602288	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF44_orca
O	-0.570142	-0.878314	-1.267105
H	-1.132833	-0.142931	-0.784351
H	-0.751058	-1.765389	-0.807233
H	2.026752	2.579327	0.277673
H	-1.398074	-3.735278	-0.729317
H	0.384745	1.668876	1.629081
O	1.885259	-0.340578	-1.025576
H	2.198950	0.004538	-1.868735
O	-1.934207	0.867344	-0.111042
H	-1.433639	1.153379	0.699929
H	1.962020	0.409104	-0.395555
H	-2.722942	0.424641	0.223275
O	-1.054949	-3.107988	-0.082899
H	-0.216751	-3.488964	0.202473
O	1.955888	1.741064	0.748223
H	2.716325	1.725318	1.340549
O	-0.509944	1.582077	2.011909
H	-0.759761	2.478145	2.257616
H	0.433294	-0.656594	-1.168649

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	1.044251
O1	H3	1.015438
O1	H19	1.032345
H4	O15	0.963911
H5	O13	0.963890
H6	O17	0.977016
O7	H11	0.982264
O7	H8	0.963548
O9	H10	0.995017
O9	H12	0.964291
O13	H14	0.963927
O15	H16	0.964034
O17	H18	0.962143

Solvation input


CPCM Dielectric	-0.13163476Eh
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	-458.16860599	Eh
Nuclear Repulsion	296.16022880	Eh
Electronic Energy	-754.32883480	Eh
One Electron Energy	-1210.31308907	Eh
Two Electron Energy	455.98425427	Eh
Potential Energy	-913.39391778	Eh
Kinetic Energy	455.22531179	Eh
Virial Ratio	2.00646558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.48542	0.08474	1.57016
y	0.78319	-0.37198	0.41121
z	0.23433	-0.35734	-0.12301
μ [Debye]			4.13746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16860599	Eh
Dispersion correction	-0.00556529	Eh
Final Single Point Energy	-458.12937178	Eh
CPCM Dielectric	-0.13163476	Eh
Nuclear Repulsion	296.1602288	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