/9H2O/9Agua-solo/basicity/gas CONF152

Title:	/9H2O/9Agua-solo/basicity/gas CONF152_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497534
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 CONF152_orca
O	-1.201080	-4.411855	-1.503845
H	-1.502460	-4.661915	-2.379984
H	-1.502768	-5.100160	-0.907135
H	1.383233	0.686368	-1.144845
H	1.694945	0.601019	1.883082
H	0.314534	-1.819169	-0.822303
O	-0.726981	4.019703	2.169253
H	-0.931671	4.195237	3.090160
O	0.730956	1.452733	-1.186765
H	-0.098830	1.092259	-1.693699
H	-0.470450	4.860779	1.784042
H	0.468141	1.650590	-0.189583
O	2.316888	-0.138788	1.803124
H	3.110354	0.104335	2.284352
O	2.102976	-0.705811	-0.748680
H	2.906215	-0.966231	-1.207190
O	-0.652357	-1.865612	-0.819961
H	-0.894507	-2.789816	-1.049770
O	-1.198300	0.318677	-2.309327
H	-2.094800	0.652331	-2.218855
H	-1.164152	-0.567081	-1.883508
O	-1.552542	-0.310462	1.281755
H	-1.775026	-0.777652	2.089436
H	-1.283581	-0.982642	0.626677
O	0.167760	1.668861	1.223348
H	-0.143484	2.527374	1.592466
H	-0.545584	0.986596	1.351393
H	2.322596	-0.595669	0.213827

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	0.959605
O1	H2	0.959677
H4	O9	1.007243
H5	O13	0.969805
H6	O17	0.968009
O7	H11	0.960002
O7	H8	0.959573
O9	H12	1.050043
O9	H10	1.037048
O13	H14	0.959311
O15	H28	0.993370
O15	H16	0.960855
O17	H18	0.982650
O19	H21	0.983390
O19	H20	0.960845
O22	H24	0.976367
O22	H23	0.959226
O25	H26	0.984970
O25	H27	0.995360

Total SCF energy

	Value	Units
Total Energy	-686.92662954	Eh
Nuclear Repulsion	593.66686367	Eh
Electronic Energy	-1280.59349321	Eh
One Electron Energy	-2117.45121467	Eh
Two Electron Energy	836.85772146	Eh
Potential Energy	-1369.64863191	Eh
Kinetic Energy	682.72200238	Eh
Virial Ratio	2.00615862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14933	0.07380	-0.07553
y	-0.79528	0.46001	-0.33527
z	1.33255	-0.47350	0.85904
μ [Debye]			2.35177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92662954	Eh
Dispersion correction	-0.00984768	Eh
Final Single Point Energy	-686.8613173	Eh
Nuclear Repulsion	593.66686367	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.202478	-4.410120	-1.502451
H	-1.502646	-4.661416	-2.378403
H	-1.504559	-5.097426	-0.905204
H	1.384798	0.686776	-1.146356
H	1.692575	0.600818	1.880687
H	0.313999	-1.817364	-0.818367
O	-0.726086	4.017054	2.169355
H	-0.929016	4.192106	3.090624
O	0.732620	1.453435	-1.186917
H	-0.098613	1.093779	-1.692013
H	-0.472038	4.858169	1.783916
H	0.472980	1.651021	-0.188923
O	2.316691	-0.137592	1.802361
H	3.109869	0.108672	2.282378
O	2.103531	-0.704889	-0.749383
H	2.907270	-0.965902	-1.206601
O	-0.652982	-1.864497	-0.821208
H	-0.893084	-2.790147	-1.047545
O	-1.198174	0.320374	-2.308070
H	-2.095342	0.651637	-2.220166
H	-1.163545	-0.568148	-1.888097
O	-1.556943	-0.310689	1.278569
H	-1.773555	-0.775636	2.088625
H	-1.278736	-0.984235	0.628819
O	0.165749	1.666210	1.223595
H	-0.144958	2.524940	1.592833
H	-0.548151	0.984203	1.351250
H	2.320856	-0.597142	0.214180

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	0.959347
O1	H2	0.959449
H4	O9	1.007347
H5	O13	0.970003
H6	O17	0.968133
O7	H11	0.959468
O7	H8	0.959458
O9	H12	1.049974
O9	H10	1.037026
O13	H14	0.959267
O15	H28	0.993626
O15	H16	0.960819
O17	H18	0.982703
O19	H21	0.983386
O19	H20	0.960402
O22	H24	0.976339
O22	H23	0.958795
O25	H26	0.985034
O25	H27	0.995531

Total SCF energy

	Value	Units
Total Energy	-686.92665713	Eh
Nuclear Repulsion	593.76568489	Eh
Electronic Energy	-1280.69234202	Eh
One Electron Energy	-2117.64563320	Eh
Two Electron Energy	836.95329118	Eh
Potential Energy	-1369.65224679	Eh
Kinetic Energy	682.72558966	Eh
Virial Ratio	2.00615338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13545	0.07050	-0.06495
y	-0.80002	0.46121	-0.33881
z	1.34042	-0.47698	0.86344
μ [Debye]			2.36339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92665713	Eh
Dispersion correction	-0.00985102	Eh
Final Single Point Energy	-686.86132492	Eh
Nuclear Repulsion	593.76568489	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.202938	-4.408904	-1.500281
H	-1.502619	-4.660645	-2.376202
H	-1.506856	-5.094814	-0.902498
H	1.386166	0.687268	-1.145710
H	1.690068	0.600684	1.879391
H	0.315778	-1.816873	-0.819628
O	-0.724814	4.013907	2.169934
H	-0.926424	4.188737	3.091484
O	0.733547	1.453660	-1.187008
H	-0.096276	1.094143	-1.694458
H	-0.474030	4.855443	1.783624
H	0.470752	1.649154	-0.189670
O	2.315727	-0.136712	1.802280
H	3.108768	0.112095	2.281208
O	2.103700	-0.704738	-0.748753
H	2.906678	-0.966444	-1.206918
O	-0.651153	-1.864407	-0.819601
H	-0.891799	-2.789491	-1.047940
O	-1.197545	0.320782	-2.307469
H	-2.094600	0.652578	-2.222029
H	-1.163824	-0.567011	-1.886110
O	-1.558395	-0.310537	1.278167
H	-1.771674	-0.776208	2.088570
H	-1.283920	-0.983781	0.626523
O	0.166073	1.663747	1.223973
H	-0.143736	2.522951	1.593025
H	-0.549718	0.983167	1.349587
H	2.323098	-0.593761	0.214032

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	0.959262
O1	H2	0.959385
H4	O9	1.007459
H5	O13	0.970128
H6	O17	0.968099
O7	H11	0.959328
O7	H8	0.959409
O9	H12	1.049744
O9	H10	1.036998
O13	H14	0.959266
O15	H28	0.993683
O15	H16	0.960822
O17	H18	0.982766
O19	H21	0.983289
O19	H20	0.960258
O22	H24	0.976337
O22	H23	0.958692
O25	H26	0.985095
O25	H27	0.995653

Total SCF energy

	Value	Units
Total Energy	-686.92671489	Eh
Nuclear Repulsion	593.89589765	Eh
Electronic Energy	-1280.82261254	Eh
One Electron Energy	-2117.90391364	Eh
Two Electron Energy	837.08130110	Eh
Potential Energy	-1369.65318516	Eh
Kinetic Energy	682.72647027	Eh
Virial Ratio	2.00615216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14130	0.07049	-0.07081
y	-0.79362	0.46095	-0.33267
z	1.32658	-0.47527	0.85131
μ [Debye]			2.33016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92671489	Eh
Dispersion correction	-0.00985469	Eh
Final Single Point Energy	-686.8613355	Eh
Nuclear Repulsion	593.89589765	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.203625	-4.407405	-1.496640
H	-1.503073	-4.659794	-2.372577
H	-1.510675	-5.091091	-0.897668
H	1.386549	0.687224	-1.146968
H	1.685700	0.600771	1.877499
H	0.317764	-1.815957	-0.819205
O	-0.723529	4.008691	2.171607
H	-0.922063	4.183523	3.093881
O	0.734264	1.454114	-1.187843
H	-0.096494	1.094899	-1.693697
H	-0.476634	4.850850	1.783368
H	0.471434	1.648372	-0.190664
O	2.314625	-0.134115	1.800819
H	3.107184	0.118791	2.278466
O	2.105685	-0.702982	-0.749097
H	2.909075	-0.965829	-1.205891
O	-0.649116	-1.863798	-0.818456
H	-0.890163	-2.788648	-1.047588
O	-1.195907	0.321142	-2.309087
H	-2.093162	0.653892	-2.227199
H	-1.163306	-0.564285	-1.883149
O	-1.561043	-0.310166	1.277158
H	-1.770681	-0.777428	2.087970
H	-1.288956	-0.982245	0.623052
O	0.166629	1.660511	1.223765
H	-0.143368	2.519321	1.593676
H	-0.549811	0.979874	1.347422
H	2.322735	-0.594248	0.214627

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	0.959413
O1	H2	0.959497
H4	O9	1.007604
H5	O13	0.970301
H6	O17	0.968063
O7	H11	0.959645
O7	H8	0.959464
O9	H12	1.049372
O9	H10	1.036862
O13	H14	0.959301
O15	H28	0.993830
O15	H16	0.960825
O17	H18	0.982829
O19	H21	0.983091
O19	H20	0.960466
O22	H24	0.976512
O22	H23	0.959009
O25	H26	0.985133
O25	H27	0.995914

Total SCF energy

	Value	Units
Total Energy	-686.92678341	Eh
Nuclear Repulsion	594.04347148	Eh
Electronic Energy	-1280.97025490	Eh
One Electron Energy	-2118.19421652	Eh
Two Electron Energy	837.22396163	Eh
Potential Energy	-1369.65211193	Eh
Kinetic Energy	682.72532852	Eh
Virial Ratio	2.00615395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15103	0.07002	-0.08101
y	-0.79155	0.46089	-0.33065
z	1.32409	-0.47641	0.84768
μ [Debye]			2.32189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92678341	Eh
Dispersion correction	-0.0098603	Eh
Final Single Point Energy	-686.86134254	Eh
Nuclear Repulsion	594.04347148	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.205052	-4.405222	-1.492121
H	-1.503619	-4.658968	-2.368066
H	-1.515071	-5.086561	-0.891804
H	1.388531	0.687171	-1.147544
H	1.681364	0.601794	1.873684
H	0.318430	-1.813921	-0.817882
O	-0.722425	4.002381	2.174192
H	-0.916815	4.177349	3.097385
O	0.736117	1.454184	-1.188755
H	-0.094044	1.095353	-1.695752
H	-0.479464	4.844946	1.783790
H	0.471600	1.646779	-0.192085
O	2.312455	-0.131820	1.800047
H	3.104563	0.125671	2.276054
O	2.107034	-0.702353	-0.748818
H	2.910206	-0.965541	-1.205826
O	-0.648449	-1.861832	-0.818203
H	-0.889532	-2.787070	-1.046095
O	-1.194282	0.322130	-2.310610
H	-2.091924	0.654646	-2.230342
H	-1.161744	-0.563619	-1.885518
O	-1.564802	-0.310303	1.275065
H	-1.771428	-0.777640	2.086873
H	-1.288496	-0.982019	0.622142
O	0.166035	1.656404	1.223278
H	-0.143102	2.515036	1.594501
H	-0.551392	0.976245	1.345814
H	2.325352	-0.589248	0.214267

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	0.959539
O1	H2	0.959588
H4	O9	1.007795
H5	O13	0.970509
H6	O17	0.968065
O7	H11	0.959875
O7	H8	0.959524
O9	H12	1.049006
O9	H10	1.036809
O13	H14	0.959333
O15	H28	0.993976
O15	H16	0.960838
O17	H18	0.982915
O19	H21	0.983012
O19	H20	0.960610
O22	H24	0.976655
O22	H23	0.959234
O25	H26	0.985201
O25	H27	0.996159

Total SCF energy

	Value	Units
Total Energy	-686.92686770	Eh
Nuclear Repulsion	594.23204104	Eh
Electronic Energy	-1281.15890874	Eh
One Electron Energy	-2118.56723037	Eh
Two Electron Energy	837.40832163	Eh
Potential Energy	-1369.65132787	Eh
Kinetic Energy	682.72446018	Eh
Virial Ratio	2.00615535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14754	0.06745	-0.08009
y	-0.78532	0.45987	-0.32545
z	1.31941	-0.47726	0.84214
μ [Debye]			2.30385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9268677	Eh
Dispersion correction	-0.00986695	Eh
Final Single Point Energy	-686.86134899	Eh
Nuclear Repulsion	594.23204104	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.207111	-4.402410	-1.485626
H	-1.504569	-4.658132	-2.361324
H	-1.520861	-5.080547	-0.883723
H	1.392127	0.688404	-1.148980
H	1.676105	0.603555	1.868718
H	0.319445	-1.811636	-0.816357
O	-0.721139	3.994384	2.178794
H	-0.909967	4.169472	3.103109
O	0.738549	1.454675	-1.190495
H	-0.089977	1.095730	-1.700271
H	-0.483207	4.837115	1.786089
H	0.472018	1.645139	-0.194313
O	2.310669	-0.127820	1.798255
H	3.101807	0.135550	2.272637
O	2.109365	-0.699937	-0.749450
H	2.913242	-0.963909	-1.204763
O	-0.647482	-1.858735	-0.817901
H	-0.889261	-2.784385	-1.043828
O	-1.191846	0.322722	-2.313186
H	-2.089445	0.655336	-2.234242
H	-1.160152	-0.563952	-1.889807
O	-1.567549	-0.311285	1.273139
H	-1.773393	-0.778538	2.084954
H	-1.289993	-0.982780	0.620424
O	0.164740	1.651555	1.222147
H	-0.142541	2.510064	1.595490
H	-0.554520	0.972773	1.343584
H	2.325005	-0.588448	0.214716

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	0.959477
O1	H2	0.959543
H4	O9	1.007997
H5	O13	0.970848
H6	O17	0.968075
O7	H11	0.959700
O7	H8	0.959516
O9	H12	1.048663
O9	H10	1.036903
O13	H14	0.959323
O15	H28	0.994257
O15	H16	0.960838
O17	H18	0.983020
O19	H21	0.983079
O19	H20	0.960494
O22	H24	0.976719
O22	H23	0.959031
O25	H26	0.985314
O25	H27	0.996407

Total SCF energy

	Value	Units
Total Energy	-686.92695105	Eh
Nuclear Repulsion	594.46222019	Eh
Electronic Energy	-1281.38917124	Eh
One Electron Energy	-2119.02513364	Eh
Two Electron Energy	837.63596239	Eh
Potential Energy	-1369.65171189	Eh
Kinetic Energy	682.72476084	Eh
Virial Ratio	2.00615503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15156	0.06567	-0.08589
y	-0.78425	0.45936	-0.32489
z	1.31538	-0.47877	0.83661
μ [Debye]			2.29164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92695105	Eh
Dispersion correction	-0.00987374	Eh
Final Single Point Energy	-686.86135372	Eh
Nuclear Repulsion	594.46222019	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF152_orca
O	-1.207111	-4.402410	-1.485626
H	-1.504569	-4.658132	-2.361324
H	-1.520861	-5.080547	-0.883723
H	1.392127	0.688404	-1.148980
H	1.676105	0.603555	1.868718
H	0.319445	-1.811636	-0.816357
O	-0.721139	3.994384	2.178794
H	-0.909967	4.169472	3.103109
O	0.738549	1.454675	-1.190495
H	-0.089977	1.095730	-1.700271
H	-0.483207	4.837115	1.786089
H	0.472018	1.645139	-0.194313
O	2.310669	-0.127820	1.798255
H	3.101807	0.135550	2.272637
O	2.109365	-0.699937	-0.749450
H	2.913242	-0.963909	-1.204763
O	-0.647482	-1.858735	-0.817901
H	-0.889261	-2.784385	-1.043828
O	-1.191846	0.322722	-2.313186
H	-2.089445	0.655336	-2.234242
H	-1.160152	-0.563952	-1.889807
O	-1.567549	-0.311285	1.273139
H	-1.773393	-0.778538	2.084954
H	-1.289993	-0.982780	0.620424
O	0.164740	1.651555	1.222147
H	-0.142541	2.510064	1.595490
H	-0.554520	0.972773	1.343584
H	2.325005	-0.588448	0.214716

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	0.959477
O1	H2	0.959543
H4	O9	1.007997
H5	O13	0.970848
H6	O17	0.968075
O7	H11	0.959700
O7	H8	0.959516
O9	H12	1.048663
O9	H10	1.036903
O13	H14	0.959323
O15	H28	0.994257
O15	H16	0.960838
O17	H18	0.983020
O19	H21	0.983079
O19	H20	0.960494
O22	H24	0.976719
O22	H23	0.959031
O25	H26	0.985314
O25	H27	0.996407

Total SCF energy

	Value	Units
Total Energy	-686.92695357	Eh
Nuclear Repulsion	594.46222019	Eh
Electronic Energy	-1281.38917376	Eh
One Electron Energy	-2119.02530588	Eh
Two Electron Energy	837.63613212	Eh
Potential Energy	-1369.65188937	Eh
Kinetic Energy	682.72493580	Eh
Virial Ratio	2.00615477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15156	0.06565	-0.08591
y	-0.78425	0.45932	-0.32493
z	1.31538	-0.47876	0.83663
μ [Debye]			2.29171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92695357	Eh
Dispersion correction	-0.00987374	Eh
Final Single Point Energy	-686.86135624	Eh
Nuclear Repulsion	594.46222019	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