/6H2O/6Agua-solo/basicity/water CONF45

Title:	/6H2O/6Agua-solo/basicity/water CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498950
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 CONF45_orca
O	-0.058028	0.897666	-1.381208
H	-0.747069	0.162062	-1.228079
H	0.713120	0.510209	-1.909740
H	-1.602670	-2.280697	2.050915
H	0.163572	-0.757450	2.149047
H	0.735150	1.196338	1.472911
O	1.948486	-0.129515	-2.633839
H	1.786277	-1.070245	-2.758263
O	-1.696878	-0.963298	-0.905437
H	-2.588242	-0.657577	-1.083210
H	1.979662	0.231518	-3.525304
H	-1.664559	-1.112478	0.057614
O	0.922395	-0.183770	2.363767
H	0.833528	-0.084201	3.343085
O	-1.491488	-1.362256	1.780229
H	-2.171257	-0.878303	2.257961
O	0.762377	1.886846	0.752910
H	1.687560	2.076134	0.618602
H	0.284962	1.233790	-0.462224

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	1.036896
O1	H2	1.019480
O1	H3	1.011997
H4	O15	0.963933
H5	O13	0.975205
H6	O17	0.997970
O7	H11	0.962303
O7	H8	0.962687
O9	H12	0.975073
O9	H10	0.958957
O13	H14	0.988370
O15	H16	0.961522
O17	H18	0.953851

Solvation input


CPCM Dielectric	-0.13145050Eh
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	-458.16561926	Eh
Nuclear Repulsion	297.20019787	Eh
Electronic Energy	-755.36581713	Eh
One Electron Energy	-1212.36034387	Eh
Two Electron Energy	456.99452674	Eh
Potential Energy	-913.42772638	Eh
Kinetic Energy	455.26210712	Eh
Virial Ratio	2.00637767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17777	-0.09949	-1.27725
y	-1.44031	0.02756	-1.41275
z	0.85304	-0.51949	0.33355
μ [Debye]			4.91461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16561926	Eh
Dispersion correction	-0.00560367	Eh
Final Single Point Energy	-458.12610146	Eh
CPCM Dielectric	-0.1314505	Eh
Nuclear Repulsion	297.20019787	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.057788	0.899014	-1.388304
H	-0.741322	0.156303	-1.205376
H	0.721776	0.495517	-1.894801
H	-1.615817	-2.295379	2.046215
H	0.124791	-0.714906	2.173852
H	0.797245	1.151047	1.452439
O	1.949949	-0.125469	-2.638827
H	1.782900	-1.067012	-2.759660
O	-1.706693	-0.965528	-0.917450
H	-2.601797	-0.652718	-1.084633
H	1.978498	0.232430	-3.533101
H	-1.669853	-1.139513	0.047452
O	0.937741	-0.211044	2.390358
H	0.841011	-0.050715	3.340683
O	-1.500010	-1.379099	1.771614
H	-2.169574	-0.885673	2.258569
O	0.759580	1.876836	0.768553
H	1.681066	2.113687	0.611845
H	0.285127	1.276972	-0.479554

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	1.042243
O1	H2	1.025817
O1	H3	1.013444
H4	O15	0.963528
H5	O13	0.980632
H6	O17	0.997942
O7	H11	0.963656
O7	H8	0.963851
O9	H12	0.981154
O9	H10	0.962814
O13	H14	0.968597
O15	H16	0.963800
O17	H18	0.964257

Solvation input


CPCM Dielectric	-0.13191066Eh
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	-458.16792966	Eh
Nuclear Repulsion	296.21696508	Eh
Electronic Energy	-754.38489474	Eh
One Electron Energy	-1210.39241482	Eh
Two Electron Energy	456.00752008	Eh
Potential Energy	-913.37959873	Eh
Kinetic Energy	455.21166907	Eh
Virial Ratio	2.00649425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16716	-0.11322	-1.28038
y	-1.30724	0.02407	-1.28317
z	0.82829	-0.51343	0.31486
μ [Debye]			4.67651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16792966	Eh
Dispersion correction	-0.00557557	Eh
Final Single Point Energy	-458.12861932	Eh
CPCM Dielectric	-0.13191066	Eh
Nuclear Repulsion	296.21696508	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.057664	0.896146	-1.388825
H	-0.730588	0.141048	-1.196708
H	0.734043	0.496639	-1.882274
H	-1.617527	-2.305229	2.038204
H	0.100465	-0.703544	2.204003
H	0.828816	1.124216	1.432840
O	1.948874	-0.124541	-2.639870
H	1.775498	-1.065258	-2.760864
O	-1.711455	-0.964604	-0.921834
H	-2.603973	-0.638920	-1.085486
H	1.971313	0.233994	-3.534591
H	-1.677854	-1.150963	0.042816
O	0.930702	-0.220659	2.399589
H	0.860127	-0.016958	3.338996
O	-1.501423	-1.388352	1.764725
H	-2.172992	-0.895904	2.250597
O	0.763476	1.867641	0.771179
H	1.679151	2.134409	0.611497
H	0.277881	1.295617	-0.484171

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	1.044302
O1	H2	1.029519
O1	H3	1.014839
H4	O15	0.963812
H5	O13	0.980166
H6	O17	0.997369
O7	H11	0.964145
O7	H8	0.964182
O9	H12	0.983061
O9	H10	0.964075
O13	H14	0.963826
O15	H16	0.964148
O17	H18	0.967018

Solvation input


CPCM Dielectric	-0.13174696Eh
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	-458.16837313	Eh
Nuclear Repulsion	296.10381234	Eh
Electronic Energy	-754.27218547	Eh
One Electron Energy	-1210.18703806	Eh
Two Electron Energy	455.91485259	Eh
Potential Energy	-913.36543402	Eh
Kinetic Energy	455.19706089	Eh
Virial Ratio	2.00652753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14031	-0.11959	-1.25990
y	-1.23128	0.01925	-1.21203
z	0.83080	-0.50718	0.32363
μ [Debye]			4.51918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16837313	Eh
Dispersion correction	-0.00556777	Eh
Final Single Point Energy	-458.12907912	Eh
CPCM Dielectric	-0.13174696	Eh
Nuclear Repulsion	296.10381234	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.055460	0.893693	-1.386343
H	-0.734892	0.145053	-1.181490
H	0.730420	0.482515	-1.880153
H	-1.614880	-2.313719	2.029990
H	0.086756	-0.697764	2.225730
H	0.838883	1.103303	1.416453
O	1.947508	-0.122218	-2.639990
H	1.773026	-1.062401	-2.763603
O	-1.709829	-0.961157	-0.923097
H	-2.599744	-0.627773	-1.086338
H	1.961902	0.239516	-3.533749
H	-1.681294	-1.155497	0.040608
O	0.927176	-0.227839	2.402228
H	0.869879	0.027196	3.332066
O	-1.501398	-1.394799	1.761550
H	-2.182390	-0.909420	2.241276
O	0.768679	1.857187	0.771235
H	1.679561	2.141624	0.622154
H	0.293029	1.297320	-0.488797

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	1.044006
O1	H2	1.031530
O1	H3	1.015147
H4	O15	0.964029
H5	O13	0.978921
H6	O17	0.994774
O7	H11	0.964294
O7	H8	0.964193
O9	H12	0.983519
O9	H10	0.964231
O13	H14	0.965880
O15	H16	0.964095
O17	H18	0.965834

Solvation input


CPCM Dielectric	-0.13186475Eh
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	-458.16856367	Eh
Nuclear Repulsion	296.29549975	Eh
Electronic Energy	-754.46406342	Eh
One Electron Energy	-1210.58012521	Eh
Two Electron Energy	456.11606179	Eh
Potential Energy	-913.37714762	Eh
Kinetic Energy	455.20858395	Eh
Virial Ratio	2.00650247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15114	-0.12296	-1.27410
y	-1.17702	0.01390	-1.16312
z	0.82911	-0.50292	0.32619
μ [Debye]			4.46270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16856367	Eh
Dispersion correction	-0.00557066	Eh
Final Single Point Energy	-458.12924931	Eh
CPCM Dielectric	-0.13186475	Eh
Nuclear Repulsion	296.29549975	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.055639	0.890612	-1.384183
H	-0.730030	0.135040	-1.187146
H	0.735863	0.490314	-1.878119
H	-1.610528	-2.317984	2.026002
H	0.086341	-0.692926	2.223880
H	0.846112	1.099627	1.414723
O	1.946097	-0.123209	-2.639381
H	1.768502	-1.062561	-2.764713
O	-1.708847	-0.959020	-0.919899
H	-2.596079	-0.619461	-1.083755
H	1.956625	0.240817	-3.532184
H	-1.681332	-1.149608	0.043794
O	0.925774	-0.227145	2.404315
H	0.864562	0.041885	3.326902
O	-1.501235	-1.396892	1.763033
H	-2.191179	-0.919479	2.237990
O	0.773533	1.851330	0.769891
H	1.680908	2.142170	0.622552
H	0.287469	1.291302	-0.483915

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	1.043436
O1	H2	1.031754
O1	H3	1.015227
H4	O15	0.964110
H5	O13	0.976809
H6	O17	0.993043
O7	H11	0.964221
O7	H8	0.964173
O9	H12	0.982744
O9	H10	0.964017
O13	H14	0.962959
O15	H16	0.964121
O17	H18	0.964171

Solvation input


CPCM Dielectric	-0.13176014Eh
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	-458.16862389	Eh
Nuclear Repulsion	296.50092643	Eh
Electronic Energy	-754.66955032	Eh
One Electron Energy	-1210.97136263	Eh
Two Electron Energy	456.30181231	Eh
Potential Energy	-913.39379160	Eh
Kinetic Energy	455.22516771	Eh
Virial Ratio	2.00646593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15900	-0.12413	-1.28313
y	-1.15302	0.01022	-1.14280
z	0.80776	-0.50036	0.30741
μ [Debye]			4.43682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16862389	Eh
Dispersion correction	-0.00557645	Eh
Final Single Point Energy	-458.12931822	Eh
CPCM Dielectric	-0.13176014	Eh
Nuclear Repulsion	296.50092643	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.054529	0.888143	-1.382642
H	-0.730795	0.132778	-1.188168
H	0.736124	0.489363	-1.879303
H	-1.605609	-2.321482	2.020629
H	0.082251	-0.688300	2.228599
H	0.859220	1.089649	1.413184
O	1.945831	-0.123778	-2.639885
H	1.767588	-1.062690	-2.767190
O	-1.707715	-0.955054	-0.917911
H	-2.593298	-0.610777	-1.079175
H	1.951509	0.243048	-3.531480
H	-1.679085	-1.148807	0.044928
O	0.929341	-0.234395	2.406125
H	0.860307	0.065709	3.319473
O	-1.504017	-1.397565	1.764116
H	-2.204991	-0.931278	2.234305
O	0.776196	1.843883	0.770806
H	1.678191	2.152175	0.624716
H	0.290430	1.284205	-0.481373

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	1.043143
O1	H2	1.032343
O1	H3	1.015298
H4	O15	0.964232
H5	O13	0.977296
H6	O17	0.994189
O7	H11	0.964124
O7	H8	0.964123
O9	H12	0.982557
O9	H10	0.963738
O13	H14	0.963863
O15	H16	0.964295
O17	H18	0.964355

Solvation input


CPCM Dielectric	-0.13184340Eh
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	-458.16867224	Eh
Nuclear Repulsion	296.56759857	Eh
Electronic Energy	-754.73627081	Eh
One Electron Energy	-1211.11181801	Eh
Two Electron Energy	456.37554720	Eh
Potential Energy	-913.39719742	Eh
Kinetic Energy	455.22852518	Eh
Virial Ratio	2.00645862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17314	-0.12713	-1.30027
y	-1.11530	0.00589	-1.10941
z	0.78989	-0.49760	0.29229
μ [Debye]			4.40760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16867224	Eh
Dispersion correction	-0.00557805	Eh
Final Single Point Energy	-458.1293602	Eh
CPCM Dielectric	-0.1318434	Eh
Nuclear Repulsion	296.56759857	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.052878	0.887732	-1.383151
H	-0.734494	0.137064	-1.185235
H	0.733090	0.482693	-1.882078
H	-1.601355	-2.321670	2.017878
H	0.083907	-0.687577	2.229548
H	0.859028	1.087012	1.414119
O	1.946935	-0.124093	-2.642349
H	1.770163	-1.063216	-2.769970
O	-1.707790	-0.952475	-0.917218
H	-2.593709	-0.608050	-1.075621
H	1.950617	0.243591	-3.533524
H	-1.676584	-1.149198	0.045212
O	0.930447	-0.234483	2.408474
H	0.856696	0.071939	3.316937
O	-1.505311	-1.396144	1.765150
H	-2.211797	-0.936764	2.233796
O	0.776321	1.842037	0.771866
H	1.676635	2.154278	0.628459
H	0.297070	1.282174	-0.482608

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	1.043564
O1	H2	1.033089
O1	H3	1.015249
H4	O15	0.964207
H5	O13	0.976698
H6	O17	0.994682
O7	H11	0.964053
O7	H8	0.964099
O9	H12	0.982825
O9	H10	0.963625
O13	H14	0.961581
O15	H16	0.964252
O17	H18	0.963652

Solvation input


CPCM Dielectric	-0.13183863Eh
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	-458.16866664	Eh
Nuclear Repulsion	296.54462910	Eh
Electronic Energy	-754.71329573	Eh
One Electron Energy	-1211.06198645	Eh
Two Electron Energy	456.34869072	Eh
Potential Energy	-913.40226114	Eh
Kinetic Energy	455.23359451	Eh
Virial Ratio	2.00644740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17994	-0.12794	-1.30788
y	-1.11877	0.00415	-1.11462
z	0.78418	-0.49526	0.28892
μ [Debye]			4.42916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16866664	Eh
Dispersion correction	-0.00557698	Eh
Final Single Point Energy	-458.1293751	Eh
CPCM Dielectric	-0.13183863	Eh
Nuclear Repulsion	296.5446291	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF45_orca
O	-0.052878	0.887732	-1.383151
H	-0.734494	0.137064	-1.185235
H	0.733090	0.482693	-1.882078
H	-1.601355	-2.321670	2.017878
H	0.083907	-0.687577	2.229548
H	0.859028	1.087012	1.414119
O	1.946935	-0.124093	-2.642349
H	1.770163	-1.063216	-2.769970
O	-1.707790	-0.952475	-0.917218
H	-2.593709	-0.608050	-1.075621
H	1.950617	0.243591	-3.533524
H	-1.676584	-1.149198	0.045212
O	0.930447	-0.234483	2.408474
H	0.856696	0.071939	3.316937
O	-1.505311	-1.396144	1.765150
H	-2.211797	-0.936764	2.233796
O	0.776321	1.842037	0.771866
H	1.676635	2.154278	0.628459
H	0.297070	1.282174	-0.482608

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	1.043564
O1	H2	1.033089
O1	H3	1.015249
H4	O15	0.964207
H5	O13	0.976698
H6	O17	0.994682
O7	H11	0.964053
O7	H8	0.964099
O9	H12	0.982825
O9	H10	0.963625
O13	H14	0.961581
O15	H16	0.964252
O17	H18	0.963652

Solvation input


CPCM Dielectric	-0.13183778Eh
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	-458.16865139	Eh
Nuclear Repulsion	296.54462910	Eh
Electronic Energy	-754.71328049	Eh
One Electron Energy	-1211.06139568	Eh
Two Electron Energy	456.34811519	Eh
Potential Energy	-913.40132348	Eh
Kinetic Energy	455.23267209	Eh
Virial Ratio	2.00644940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17994	-0.12770	-1.30764
y	-1.11877	0.00393	-1.11485
z	0.78418	-0.49496	0.28922
μ [Debye]			4.42920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16865139	Eh
Dispersion correction	-0.00557698	Eh
Final Single Point Energy	-458.12935985	Eh
CPCM Dielectric	-0.13183778	Eh
Nuclear Repulsion	296.5446291	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