/9H2O/9Agua-solo/basicity/gas CONF107

Title:	/9H2O/9Agua-solo/basicity/gas CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497469
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 CONF107_orca
O	-2.445869	-1.325572	0.297157
H	-1.848120	-1.232688	1.061005
H	-2.934259	-2.144259	0.414534
H	1.467753	1.238389	1.084902
H	1.904460	-2.090732	-1.961452
H	1.587413	-2.167207	0.235107
O	-2.163792	3.544657	-1.594361
H	-1.963851	4.225379	-2.246066
O	0.493457	1.487801	1.104549
H	0.041483	0.751934	1.576535
H	-2.655591	3.974787	-0.889013
H	0.073352	1.618599	-0.002718
O	1.210156	-2.275227	-1.325347
H	0.428105	-1.764360	-1.604992
O	2.885280	0.523466	1.012203
H	3.621835	0.816117	1.553612
O	1.764902	-2.033134	1.208532
H	2.133799	-2.857689	1.536716
O	-0.439286	-0.856540	2.159622
H	-0.560524	-0.936585	3.109928
H	0.348502	-1.401812	1.914612
O	-1.063335	-0.732219	-1.821181
H	-1.550196	-0.863204	-2.639798
H	-1.663353	-1.015109	-1.074514
O	-0.316961	1.719487	-1.129931
H	-1.007575	2.415955	-1.274895
H	-0.632315	0.849115	-1.485484
H	2.758929	-0.428506	1.166918

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	0.960495
O1	H2	0.974369
H4	O9	1.005905
H5	O13	0.959545
H6	O17	0.998516
O7	H8	0.963368
O7	H11	0.961454
O9	H10	0.984150
O9	H12	1.191485
H12	O25	1.197135
O13	H14	0.975085
O15	H16	0.959834
O15	H28	0.972703
O17	H18	0.961083
O19	H20	0.961347
O19	H21	0.988919
O22	H24	0.998779
O22	H23	0.961418
O25	H26	0.991479
O25	H27	0.991672

Total SCF energy

	Value	Units
Total Energy	-686.93345836	Eh
Nuclear Repulsion	605.07431974	Eh
Electronic Energy	-1292.00777809	Eh
One Electron Energy	-2139.96852272	Eh
Two Electron Energy	847.96074463	Eh
Potential Energy	-1369.66144095	Eh
Kinetic Energy	682.72798259	Eh
Virial Ratio	2.00615981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24062	-0.12486	-0.36548
y	-0.92911	0.88126	-0.04785
z	0.54788	-0.17405	0.37383
μ [Debye]			1.33441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93345836	Eh
Dispersion correction	-0.00995486	Eh
Final Single Point Energy	-686.86726101	Eh
Nuclear Repulsion	605.07431974	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.446998	-1.326286	0.296694
H	-1.850786	-1.233978	1.061706
H	-2.935854	-2.143523	0.413203
H	1.469183	1.239184	1.085605
H	1.906272	-2.089731	-1.963080
H	1.579911	-2.175210	0.234673
O	-2.162742	3.545656	-1.594552
H	-1.962596	4.225701	-2.242854
O	0.494554	1.487950	1.104175
H	0.042513	0.751689	1.575319
H	-2.655307	3.976104	-0.891618
H	0.074538	1.620056	-0.003296
O	1.212845	-2.274359	-1.326182
H	0.430062	-1.764166	-1.605054
O	2.887548	0.524659	1.012003
H	3.621854	0.817684	1.555604
O	1.767038	-2.032518	1.205437
H	2.134453	-2.855482	1.539074
O	-0.439084	-0.857419	2.159389
H	-0.561068	-0.935865	3.109529
H	0.350132	-1.401105	1.915534
O	-1.064562	-0.733891	-1.820500
H	-1.550074	-0.864997	-2.640003
H	-1.664812	-1.017018	-1.074045
O	-0.318829	1.718959	-1.129211
H	-1.008305	2.416940	-1.275447
H	-0.636306	0.848887	-1.483194
H	2.760818	-0.427076	1.167275

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	0.959391
O1	H2	0.974286
H4	O9	1.006047
H5	O13	0.959462
H6	O17	0.998880
O7	H8	0.960633
O7	H11	0.960220
O9	H10	0.984072
O9	H12	1.191788
H12	O25	1.196747
O13	H14	0.975098
O15	H16	0.959464
O15	H28	0.972610
O17	H18	0.961029
O19	H20	0.961145
O19	H21	0.988899
O22	H24	0.998827
O22	H23	0.961507
O25	H26	0.991937
O25	H27	0.991525

Total SCF energy

	Value	Units
Total Energy	-686.93342109	Eh
Nuclear Repulsion	605.00230538	Eh
Electronic Energy	-1291.93572647	Eh
One Electron Energy	-2139.82505143	Eh
Two Electron Energy	847.88932495	Eh
Potential Energy	-1369.67164114	Eh
Kinetic Energy	682.73822005	Eh
Virial Ratio	2.00614467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25404	-0.12444	-0.37849
y	-0.92919	0.88317	-0.04602
z	0.55815	-0.17806	0.38008
μ [Debye]			1.36841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93342109	Eh
Dispersion correction	-0.00995013	Eh
Final Single Point Energy	-686.86728012	Eh
Nuclear Repulsion	605.00230538	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.449899	-1.327227	0.296207
H	-1.854687	-1.236192	1.061949
H	-2.939646	-2.143124	0.411516
H	1.471391	1.240540	1.084198
H	1.905671	-2.092811	-1.965006
H	1.592538	-2.167873	0.229815
O	-2.160664	3.547573	-1.594648
H	-1.959092	4.227484	-2.239618
O	0.496526	1.488681	1.103579
H	0.045545	0.752681	1.575800
H	-2.655452	3.978369	-0.894740
H	0.072984	1.618830	-0.003318
O	1.214560	-2.275711	-1.325110
H	0.431105	-1.765633	-1.602168
O	2.890475	0.526409	1.013203
H	3.621827	0.817556	1.561331
O	1.764931	-2.033466	1.204942
H	2.134541	-2.855576	1.537859
O	-0.440531	-0.856879	2.159848
H	-0.562068	-0.934748	3.109895
H	0.346966	-1.402137	1.914683
O	-1.066796	-0.736085	-1.819173
H	-1.550027	-0.868002	-2.639940
H	-1.667662	-1.019119	-1.073065
O	-0.321740	1.718351	-1.127787
H	-1.011515	2.416525	-1.274744
H	-0.638545	0.848590	-1.482654
H	2.763681	-0.426154	1.163338

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	0.958559
O1	H2	0.974128
H4	O9	1.006137
H5	O13	0.959455
H6	O17	0.999328
O7	H8	0.958591
O7	H11	0.959308
O9	H10	0.983907
O9	H12	1.192287
H12	O25	1.195885
O13	H14	0.975060
O15	H16	0.959211
O15	H28	0.972622
O17	H18	0.960890
O19	H20	0.960950
O19	H21	0.988718
O22	H24	0.998912
O22	H23	0.961547
O25	H26	0.992387
O25	H27	0.991353

Total SCF energy

	Value	Units
Total Energy	-686.93333951	Eh
Nuclear Repulsion	604.85925614	Eh
Electronic Energy	-1291.79259566	Eh
One Electron Energy	-2139.53762667	Eh
Two Electron Energy	847.74503101	Eh
Potential Energy	-1369.67761273	Eh
Kinetic Energy	682.74427322	Eh
Virial Ratio	2.00613563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24655	-0.12905	-0.37560
y	-0.92634	0.88573	-0.04061
z	0.54836	-0.17976	0.36860
μ [Debye]			1.34160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93333951	Eh
Dispersion correction	-0.0099436	Eh
Final Single Point Energy	-686.86727983	Eh
Nuclear Repulsion	604.85925614	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.450684	-1.327312	0.296211
H	-1.855042	-1.236163	1.061596
H	-2.940715	-2.143523	0.411774
H	1.471633	1.240301	1.083874
H	1.906206	-2.092328	-1.965258
H	1.589385	-2.170010	0.230391
O	-2.160384	3.547867	-1.594657
H	-1.957308	4.228600	-2.239961
O	0.496891	1.488591	1.103407
H	0.045749	0.752713	1.575651
H	-2.656039	3.978439	-0.894533
H	0.072944	1.618851	-0.003506
O	1.214973	-2.275404	-1.325514
H	0.431381	-1.765634	-1.602651
O	2.891144	0.526802	1.013134
H	3.621947	0.818223	1.562109
O	1.766084	-2.032764	1.204351
H	2.135065	-2.854754	1.538280
O	-0.440284	-0.856947	2.159456
H	-0.561345	-0.935004	3.109619
H	0.347168	-1.402008	1.913801
O	-1.066868	-0.736498	-1.818973
H	-1.550016	-0.868760	-2.639661
H	-1.667703	-1.019598	-1.072810
O	-0.322403	1.718169	-1.127571
H	-1.012255	2.416213	-1.274190
H	-0.638971	0.848290	-1.482364
H	2.763865	-0.425502	1.164184

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	0.959002
O1	H2	0.974121
H4	O9	1.006057
H5	O13	0.959475
H6	O17	0.999328
O7	H8	0.959716
O7	H11	0.959812
O9	H10	0.983900
O9	H12	1.192458
H12	O25	1.195695
O13	H14	0.975032
O15	H16	0.959361
O15	H28	0.972573
O17	H18	0.960897
O19	H20	0.961019
O19	H21	0.988695
O22	H24	0.998953
O22	H23	0.961485
O25	H26	0.992300
O25	H27	0.991354

Total SCF energy

	Value	Units
Total Energy	-686.93335581	Eh
Nuclear Repulsion	604.83253301	Eh
Electronic Energy	-1291.76588882	Eh
One Electron Energy	-2139.48773334	Eh
Two Electron Energy	847.72184452	Eh
Potential Energy	-1369.67438707	Eh
Kinetic Energy	682.74103126	Eh
Virial Ratio	2.00614043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25068	-0.12886	-0.37954
y	-0.92855	0.88619	-0.04236
z	0.55149	-0.18081	0.37068
μ [Debye]			1.35277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93335581	Eh
Dispersion correction	-0.0099432	Eh
Final Single Point Energy	-686.86728957	Eh
Nuclear Repulsion	604.83253301	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.453511	-1.328370	0.296011
H	-1.858195	-1.236309	1.061477
H	-2.944483	-2.144452	0.412326
H	1.472623	1.240114	1.084041
H	1.907094	-2.092435	-1.966629
H	1.587165	-2.171943	0.229888
O	-2.159164	3.549220	-1.594847
H	-1.951622	4.231472	-2.238910
O	0.497940	1.488178	1.102865
H	0.046210	0.752304	1.574450
H	-2.657112	3.979191	-0.895229
H	0.073672	1.619814	-0.004580
O	1.216219	-2.275383	-1.326428
H	0.432178	-1.766234	-1.603206
O	2.893371	0.528186	1.013520
H	3.621925	0.819817	1.565665
O	1.768103	-2.031265	1.202691
H	2.136549	-2.852853	1.538176
O	-0.440383	-0.857876	2.157958
H	-0.560977	-0.934971	3.108334
H	0.348814	-1.400594	1.913207
O	-1.067394	-0.738639	-1.817921
H	-1.549649	-0.871576	-2.638940
H	-1.669018	-1.021413	-1.072178
O	-0.324977	1.717067	-1.126885
H	-1.013346	2.416586	-1.273606
H	-0.643109	0.847134	-1.480036
H	2.765499	-0.423919	1.164978

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	0.959465
O1	H2	0.974071
H4	O9	1.005931
H5	O13	0.959498
H6	O17	0.999437
O7	H8	0.960916
O7	H11	0.960361
O9	H10	0.983851
O9	H12	1.193217
H12	O25	1.194968
O13	H14	0.974966
O15	H16	0.959533
O15	H28	0.972520
O17	H18	0.960890
O19	H20	0.961094
O19	H21	0.988574
O22	H24	0.999022
O22	H23	0.961413
O25	H26	0.992323
O25	H27	0.991316

Total SCF energy

	Value	Units
Total Energy	-686.93335487	Eh
Nuclear Repulsion	604.74231815	Eh
Electronic Energy	-1291.67567302	Eh
One Electron Energy	-2139.31214325	Eh
Two Electron Energy	847.63647024	Eh
Potential Energy	-1369.66862904	Eh
Kinetic Energy	682.73527417	Eh
Virial Ratio	2.00614891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25514	-0.13059	-0.38573
y	-0.92498	0.88668	-0.03830
z	0.55890	-0.18494	0.37396
μ [Debye]			1.36905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93335487	Eh
Dispersion correction	-0.00994002	Eh
Final Single Point Energy	-686.86729304	Eh
Nuclear Repulsion	604.74231815	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.455546	-1.328567	0.296334
H	-1.859231	-1.237863	1.061128
H	-2.947014	-2.144282	0.412408
H	1.473347	1.240762	1.082780
H	1.907116	-2.092639	-1.967274
H	1.587867	-2.171270	0.229487
O	-2.157838	3.550472	-1.595047
H	-1.947998	4.233209	-2.237517
O	0.498606	1.488417	1.102462
H	0.047671	0.752932	1.575311
H	-2.657253	3.979974	-0.896313
H	0.071726	1.617910	-0.004741
O	1.216667	-2.275490	-1.326604
H	0.432328	-1.766480	-1.602861
O	2.894748	0.529351	1.014217
H	3.621825	0.820674	1.568437
O	1.769038	-2.030021	1.202215
H	2.137420	-2.851482	1.538080
O	-0.440383	-0.857333	2.157360
H	-0.560095	-0.935576	3.107727
H	0.347092	-1.401770	1.910820
O	-1.068318	-0.739403	-1.817038
H	-1.550142	-0.873123	-2.638196
H	-1.669610	-1.023342	-1.071445
O	-0.326314	1.716542	-1.126451
H	-1.015312	2.415643	-1.272783
H	-0.642834	0.846546	-1.480893
H	2.766866	-0.422933	1.164589

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	0.959377
O1	H2	0.974027
H4	O9	1.005903
H5	O13	0.959485
H6	O17	0.999487
O7	H8	0.960693
O7	H11	0.960269
O9	H10	0.983802
O9	H12	1.193689
H12	O25	1.194319
O13	H14	0.974986
O15	H16	0.959515
O15	H28	0.972528
O17	H18	0.960890
O19	H20	0.961067
O19	H21	0.988590
O22	H24	0.999041
O22	H23	0.961424
O25	H26	0.992408
O25	H27	0.991316

Total SCF energy

	Value	Units
Total Energy	-686.93334389	Eh
Nuclear Repulsion	604.69482917	Eh
Electronic Energy	-1291.62817306	Eh
One Electron Energy	-2139.21720262	Eh
Two Electron Energy	847.58902956	Eh
Potential Energy	-1369.66983856	Eh
Kinetic Energy	682.73649467	Eh
Virial Ratio	2.00614710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25631	-0.13188	-0.38819
y	-0.93231	0.88874	-0.04357
z	0.55765	-0.18631	0.37134
μ [Debye]			1.36995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93334389	Eh
Dispersion correction	-0.00993861	Eh
Final Single Point Energy	-686.86729484	Eh
Nuclear Repulsion	604.69482917	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF107_orca
O	-2.455546	-1.328567	0.296334
H	-1.859231	-1.237863	1.061128
H	-2.947014	-2.144282	0.412408
H	1.473347	1.240762	1.082780
H	1.907116	-2.092639	-1.967274
H	1.587867	-2.171270	0.229487
O	-2.157838	3.550472	-1.595047
H	-1.947998	4.233209	-2.237517
O	0.498606	1.488417	1.102462
H	0.047671	0.752932	1.575311
H	-2.657253	3.979974	-0.896313
H	0.071726	1.617910	-0.004741
O	1.216667	-2.275490	-1.326604
H	0.432328	-1.766480	-1.602861
O	2.894748	0.529351	1.014217
H	3.621825	0.820674	1.568437
O	1.769038	-2.030021	1.202215
H	2.137420	-2.851482	1.538080
O	-0.440383	-0.857333	2.157360
H	-0.560095	-0.935576	3.107727
H	0.347092	-1.401770	1.910820
O	-1.068318	-0.739403	-1.817038
H	-1.550142	-0.873123	-2.638196
H	-1.669610	-1.023342	-1.071445
O	-0.326314	1.716542	-1.126451
H	-1.015312	2.415643	-1.272783
H	-0.642834	0.846546	-1.480893
H	2.766866	-0.422933	1.164589

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	0.959377
O1	H2	0.974027
H4	O9	1.005903
H5	O13	0.959485
H6	O17	0.999487
O7	H8	0.960693
O7	H11	0.960269
O9	H10	0.983802
O9	H12	1.193689
H12	O25	1.194319
O13	H14	0.974986
O15	H16	0.959515
O15	H28	0.972528
O17	H18	0.960890
O19	H20	0.961067
O19	H21	0.988590
O22	H24	0.999041
O22	H23	0.961424
O25	H26	0.992408
O25	H27	0.991316

Total SCF energy

	Value	Units
Total Energy	-686.93334809	Eh
Nuclear Repulsion	604.69482917	Eh
Electronic Energy	-1291.62817727	Eh
One Electron Energy	-2139.21751791	Eh
Two Electron Energy	847.58934064	Eh
Potential Energy	-1369.67010617	Eh
Kinetic Energy	682.73675808	Eh
Virial Ratio	2.00614672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25631	-0.13188	-0.38820
y	-0.93231	0.88883	-0.04348
z	0.55765	-0.18630	0.37136
μ [Debye]			1.36996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93334809	Eh
Dispersion correction	-0.00993861	Eh
Final Single Point Energy	-686.86729904	Eh
Nuclear Repulsion	604.69482917	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