/9H2O/9Agua-solo/basicity/gas CONF130

Title:	/9H2O/9Agua-solo/basicity/gas CONF130_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497501
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 CONF130_orca
O	-4.624686	-0.603822	-0.137716
H	-5.460521	-0.483215	-0.592670
H	-4.836174	-0.715948	0.790377
H	0.682515	1.599715	1.620903
H	-2.479584	-2.419662	-1.441161
H	3.084426	-0.581865	1.208560
O	2.259868	-1.038201	-0.397330
H	2.686223	-1.658315	-0.993400
O	-0.050551	1.369764	0.883954
H	-0.268075	0.350625	0.914157
H	2.025569	-0.253456	-0.924214
H	0.339799	1.521822	-0.021059
O	-2.327016	-1.514619	-1.156924
H	-3.188599	-1.181514	-0.813962
O	1.734255	1.823904	2.501304
H	2.405403	1.089422	2.422775
O	3.312075	-0.193848	2.071378
H	4.266560	-0.133551	2.115821
O	-0.412620	-1.099174	0.791694
H	-1.100296	-1.345518	0.140699
H	0.433623	-1.433598	0.456747
O	-0.852737	0.074776	-2.884540
H	-1.443850	-0.476814	-2.338749
H	-1.397466	0.505511	-3.546444
O	1.027531	1.240098	-1.515083
H	1.440508	1.969383	-1.985897
H	0.316069	0.861246	-2.104067
H	1.503984	1.923265	3.428977

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	0.959244
O1	H3	0.958465
H4	O9	1.064592
H5	O13	0.960818
H6	O17	0.973055
O7	H8	0.960010
O7	H11	0.973821
O9	H12	0.997268
O9	H10	1.042532
O13	H14	0.985346
O15	H16	0.998033
O15	H28	0.960976
O17	H18	0.957420
O19	H20	0.978457
O19	H21	0.969616
O22	H24	0.959364
O22	H23	0.975476
O25	H26	0.961287
O25	H27	0.998303

Total SCF energy

	Value	Units
Total Energy	-686.92837539	Eh
Nuclear Repulsion	591.37383436	Eh
Electronic Energy	-1278.30220976	Eh
One Electron Energy	-2112.70607663	Eh
Two Electron Energy	834.40386687	Eh
Potential Energy	-1369.67097983	Eh
Kinetic Energy	682.74260443	Eh
Virial Ratio	2.00613082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93432	-0.14961	-1.08393
y	-0.81627	0.43529	-0.38098
z	-1.64906	0.55426	-1.09479
μ [Debye]			4.03388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92837539	Eh
Dispersion correction	-0.0097732	Eh
Final Single Point Energy	-686.86368838	Eh
Nuclear Repulsion	591.37383436	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.625509	-0.605877	-0.138475
H	-5.460225	-0.483017	-0.595551
H	-4.837882	-0.715068	0.790936
H	0.684018	1.598545	1.622007
H	-2.478814	-2.419028	-1.441649
H	3.084153	-0.579733	1.209980
O	2.257521	-1.038796	-0.395603
H	2.685408	-1.657660	-0.992072
O	-0.049278	1.369743	0.884597
H	-0.267692	0.351029	0.913493
H	2.023046	-0.253258	-0.921434
H	0.340846	1.522420	-0.020448
O	-2.327986	-1.513865	-1.156114
H	-3.190358	-1.183478	-0.812452
O	1.736021	1.823347	2.501369
H	2.407741	1.089453	2.423032
O	3.312996	-0.196060	2.074209
H	4.268806	-0.130421	2.114632
O	-0.411953	-1.098168	0.791266
H	-1.099385	-1.347160	0.141133
H	0.433881	-1.433931	0.457686
O	-0.853723	0.075700	-2.886414
H	-1.445323	-0.478999	-2.343775
H	-1.397558	0.508225	-3.547180
O	1.026519	1.239345	-1.516067
H	1.439293	1.969345	-1.985407
H	0.315678	0.860951	-2.106464
H	1.505997	1.922829	3.428893

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	0.959564
O1	H3	0.959599
H4	O9	1.064822
H5	O13	0.961041
H6	O17	0.972865
O7	H8	0.960133
O7	H11	0.973934
O9	H12	0.997303
O9	H10	1.042266
O13	H14	0.985365
O15	H16	0.997970
O15	H28	0.960785
O17	H18	0.958914
O19	H20	0.978383
O19	H21	0.969251
O22	H24	0.958878
O22	H23	0.975776
O25	H26	0.961022
O25	H27	0.998522

Total SCF energy

	Value	Units
Total Energy	-686.92840577	Eh
Nuclear Repulsion	591.32506085	Eh
Electronic Energy	-1278.25346663	Eh
One Electron Energy	-2112.61367898	Eh
Two Electron Energy	834.36021235	Eh
Potential Energy	-1369.66659571	Eh
Kinetic Energy	682.73818994	Eh
Virial Ratio	2.00613737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93043	-0.15043	-1.08086
y	-0.80723	0.43536	-0.37188
z	-1.65429	0.55627	-1.09802
μ [Debye]			4.02873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92840577	Eh
Dispersion correction	-0.00977144	Eh
Final Single Point Energy	-686.86370485	Eh
Nuclear Repulsion	591.32506085	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.626656	-0.610905	-0.140505
H	-5.459098	-0.483742	-0.601021
H	-4.840973	-0.714256	0.789958
H	0.688545	1.599560	1.621966
H	-2.480200	-2.420098	-1.441957
H	3.084414	-0.581967	1.215713
O	2.255724	-1.037039	-0.392143
H	2.683534	-1.656871	-0.987784
O	-0.046826	1.369577	0.886426
H	-0.264792	0.350941	0.915397
H	2.017223	-0.253920	-0.919920
H	0.339569	1.522588	-0.020093
O	-2.328824	-1.514918	-1.156371
H	-3.191220	-1.184621	-0.811804
O	1.740059	1.822179	2.501517
H	2.409674	1.086101	2.426303
O	3.317319	-0.198090	2.078607
H	4.274059	-0.123565	2.109671
O	-0.411393	-1.096918	0.791324
H	-1.099138	-1.346611	0.141947
H	0.433762	-1.434009	0.458067
O	-0.854696	0.074976	-2.891123
H	-1.449588	-0.474973	-2.346963
H	-1.396884	0.512667	-3.549421
O	1.024357	1.237677	-1.517695
H	1.436826	1.968226	-1.986059
H	0.312590	0.860444	-2.108300
H	1.508880	1.923986	3.428385

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	0.959794
O1	H3	0.960403
H4	O9	1.065214
H5	O13	0.961158
H6	O17	0.972724
O7	H8	0.960209
O7	H11	0.974016
O9	H12	0.997241
O9	H10	1.042098
O13	H14	0.985672
O15	H16	0.997924
O15	H28	0.960673
O17	H18	0.960141
O19	H20	0.978279
O19	H21	0.969009
O22	H24	0.958591
O22	H23	0.975936
O25	H26	0.960832
O25	H27	0.998865

Total SCF energy

	Value	Units
Total Energy	-686.92841578	Eh
Nuclear Repulsion	591.18817708	Eh
Electronic Energy	-1278.11659286	Eh
One Electron Energy	-2112.34169055	Eh
Two Electron Energy	834.22509769	Eh
Potential Energy	-1369.66348073	Eh
Kinetic Energy	682.73506495	Eh
Virial Ratio	2.00614199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94189	-0.14811	-1.08999
y	-0.78451	0.43418	-0.35033
z	-1.65756	0.55830	-1.09925
μ [Debye]			4.03431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92841578	Eh
Dispersion correction	-0.00976824	Eh
Final Single Point Energy	-686.86371037	Eh
Nuclear Repulsion	591.18817708	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.627412	-0.612201	-0.141680
H	-5.458902	-0.484550	-0.603532
H	-4.842902	-0.714439	0.788319
H	0.690043	1.597682	1.623470
H	-2.480128	-2.419936	-1.442199
H	3.085274	-0.582590	1.217983
O	2.254261	-1.036343	-0.390553
H	2.682211	-1.656316	-0.985883
O	-0.045785	1.369582	0.887596
H	-0.265501	0.351143	0.915399
H	2.016764	-0.252943	-0.918431
H	0.340365	1.522745	-0.018839
O	-2.329239	-1.514705	-1.156634
H	-3.191811	-1.185292	-0.811497
O	1.741986	1.821820	2.501452
H	2.412147	1.086104	2.426468
O	3.319691	-0.198592	2.080455
H	4.275974	-0.120761	2.107783
O	-0.411881	-1.096534	0.791825
H	-1.099363	-1.346172	0.142184
H	0.433554	-1.433415	0.458740
O	-0.856082	0.075875	-2.892865
H	-1.450363	-0.475467	-2.349628
H	-1.398623	0.514779	-3.550245
O	1.022674	1.236955	-1.517990
H	1.436233	1.966657	-1.986838
H	0.311756	0.858997	-2.109171
H	1.511311	1.924341	3.428430

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	0.959676
O1	H3	0.960097
H4	O9	1.065356
H5	O13	0.961123
H6	O17	0.972761
O7	H8	0.960170
O7	H11	0.974051
O9	H12	0.997093
O9	H10	1.042241
O13	H14	0.985730
O15	H16	0.998006
O15	H28	0.960734
O17	H18	0.959834
O19	H20	0.978256
O19	H21	0.969121
O22	H24	0.958716
O22	H23	0.975835
O25	H26	0.960893
O25	H27	0.998875

Total SCF energy

	Value	Units
Total Energy	-686.92841700	Eh
Nuclear Repulsion	591.13454610	Eh
Electronic Energy	-1278.06296309	Eh
One Electron Energy	-2112.23374432	Eh
Two Electron Energy	834.17078123	Eh
Potential Energy	-1369.66407107	Eh
Kinetic Energy	682.73565407	Eh
Virial Ratio	2.00614112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93969	-0.14763	-1.08732
y	-0.78275	0.43435	-0.34840
z	-1.66159	0.56000	-1.10159
μ [Debye]			4.03270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.928417	Eh
Dispersion correction	-0.00976674	Eh
Final Single Point Energy	-686.86371458	Eh
Nuclear Repulsion	591.1345461	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.629788	-0.614127	-0.145759
H	-5.459681	-0.487462	-0.609974
H	-4.848008	-0.716074	0.782653
H	0.694879	1.597552	1.624916
H	-2.479087	-2.419388	-1.442192
H	3.089911	-0.582193	1.221546
O	2.251843	-1.035589	-0.386248
H	2.678404	-1.656086	-0.981823
O	-0.043341	1.369483	0.890898
H	-0.264180	0.350763	0.919391
H	2.015454	-0.251709	-0.914079
H	0.339883	1.522039	-0.016495
O	-2.329759	-1.513688	-1.157706
H	-3.192949	-1.185944	-0.812580
O	1.746808	1.820443	2.501807
H	2.417986	1.085300	2.427088
O	3.326629	-0.198593	2.083591
H	4.281362	-0.114932	2.104717
O	-0.413976	-1.096063	0.793413
H	-1.100920	-1.343455	0.142337
H	0.432218	-1.431491	0.459724
O	-0.859828	0.078162	-2.896745
H	-1.451652	-0.477016	-2.355348
H	-1.404022	0.518898	-3.552038
O	1.019244	1.234005	-1.518445
H	1.434873	1.961810	-1.988787
H	0.307039	0.857355	-2.108759
H	1.516933	1.924436	3.429002

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	0.959303
O1	H3	0.959146
H4	O9	1.065724
H5	O13	0.961001
H6	O17	0.972783
O7	H8	0.960042
O7	H11	0.974142
O9	H12	0.996743
O9	H10	1.042771
O13	H14	0.985710
O15	H16	0.998247
O15	H28	0.960910
O17	H18	0.958624
O19	H20	0.978261
O19	H21	0.969487
O22	H24	0.959064
O22	H23	0.975494
O25	H26	0.961077
O25	H27	0.998785

Total SCF energy

	Value	Units
Total Energy	-686.92841366	Eh
Nuclear Repulsion	590.99062340	Eh
Electronic Energy	-1277.91903706	Eh
One Electron Energy	-2111.94224981	Eh
Two Electron Energy	834.02321275	Eh
Potential Energy	-1369.66800668	Eh
Kinetic Energy	682.73959303	Eh
Virial Ratio	2.00613531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93869	-0.14599	-1.08469
y	-0.77805	0.43352	-0.34452
z	-1.66984	0.56354	-1.10630
μ [Debye]			4.03429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92841366	Eh
Dispersion correction	-0.00976308	Eh
Final Single Point Energy	-686.86371879	Eh
Nuclear Repulsion	590.9906234	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.631429	-0.615431	-0.148943
H	-5.460920	-0.489130	-0.614113
H	-4.850893	-0.716984	0.779399
H	0.696380	1.594978	1.627080
H	-2.478263	-2.419877	-1.441549
H	3.092137	-0.583018	1.223553
O	2.251823	-1.034726	-0.384010
H	2.676210	-1.656775	-0.979585
O	-0.042514	1.369710	0.892674
H	-0.266219	0.351415	0.919620
H	2.012698	-0.252662	-0.913366
H	0.340559	1.522608	-0.014594
O	-2.329175	-1.513810	-1.158056
H	-3.192703	-1.185501	-0.814403
O	1.749338	1.819769	2.501666
H	2.420498	1.084474	2.427752
O	3.330867	-0.197502	2.084142
H	4.285642	-0.111428	2.102125
O	-0.414839	-1.095389	0.794384
H	-1.101456	-1.342656	0.142829
H	0.431622	-1.430455	0.460920
O	-0.861849	0.078767	-2.897925
H	-1.453993	-0.474752	-2.355268
H	-1.406316	0.520931	-3.551943
O	1.017678	1.233095	-1.518253
H	1.434199	1.959823	-1.989375
H	0.306805	0.855354	-2.109517
H	1.520400	1.925614	3.428853

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	0.959370
O1	H3	0.959321
H4	O9	1.065862
H5	O13	0.961017
H6	O17	0.972743
O7	H8	0.960083
O7	H11	0.974178
O9	H12	0.996623
O9	H10	1.042926
O13	H14	0.985680
O15	H16	0.998287
O15	H28	0.960881
O17	H18	0.958816
O19	H20	0.978319
O19	H21	0.969517
O22	H24	0.959006
O22	H23	0.975446
O25	H26	0.961030
O25	H27	0.998810

Total SCF energy

	Value	Units
Total Energy	-686.92841665	Eh
Nuclear Repulsion	590.91510102	Eh
Electronic Energy	-1277.84351767	Eh
One Electron Energy	-2111.78974377	Eh
Two Electron Energy	833.94622610	Eh
Potential Energy	-1369.66678410	Eh
Kinetic Energy	682.73836745	Eh
Virial Ratio	2.00613712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94401	-0.14418	-1.08819
y	-0.77920	0.43350	-0.34570
z	-1.67210	0.56508	-1.10702
μ [Debye]			4.04229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92841665	Eh
Dispersion correction	-0.00976137	Eh
Final Single Point Energy	-686.86372249	Eh
Nuclear Repulsion	590.91510102	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF130_orca
O	-4.631429	-0.615431	-0.148943
H	-5.460920	-0.489130	-0.614113
H	-4.850893	-0.716984	0.779399
H	0.696380	1.594978	1.627080
H	-2.478263	-2.419877	-1.441549
H	3.092137	-0.583018	1.223553
O	2.251823	-1.034726	-0.384010
H	2.676210	-1.656775	-0.979585
O	-0.042514	1.369710	0.892674
H	-0.266219	0.351415	0.919620
H	2.012698	-0.252662	-0.913366
H	0.340559	1.522608	-0.014594
O	-2.329175	-1.513810	-1.158056
H	-3.192703	-1.185501	-0.814403
O	1.749338	1.819769	2.501666
H	2.420498	1.084474	2.427752
O	3.330867	-0.197502	2.084142
H	4.285642	-0.111428	2.102125
O	-0.414839	-1.095389	0.794384
H	-1.101456	-1.342656	0.142829
H	0.431622	-1.430455	0.460920
O	-0.861849	0.078767	-2.897925
H	-1.453993	-0.474752	-2.355268
H	-1.406316	0.520931	-3.551943
O	1.017678	1.233095	-1.518253
H	1.434199	1.959823	-1.989375
H	0.306805	0.855354	-2.109517
H	1.520400	1.925614	3.428853

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	0.959370
O1	H3	0.959321
H4	O9	1.065862
H5	O13	0.961017
H6	O17	0.972743
O7	H8	0.960083
O7	H11	0.974178
O9	H12	0.996623
O9	H10	1.042926
O13	H14	0.985680
O15	H16	0.998287
O15	H28	0.960881
O17	H18	0.958816
O19	H20	0.978319
O19	H21	0.969517
O22	H24	0.959006
O22	H23	0.975446
O25	H26	0.961030
O25	H27	0.998810

Total SCF energy

	Value	Units
Total Energy	-686.92841069	Eh
Nuclear Repulsion	590.91510102	Eh
Electronic Energy	-1277.84351171	Eh
One Electron Energy	-2111.78942510	Eh
Two Electron Energy	833.94591339	Eh
Potential Energy	-1369.66640394	Eh
Kinetic Energy	682.73799325	Eh
Virial Ratio	2.00613767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94401	-0.14413	-1.08813
y	-0.77920	0.43352	-0.34568
z	-1.67210	0.56510	-1.10700
μ [Debye]			4.04216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92841069	Eh
Dispersion correction	-0.00976137	Eh
Final Single Point Energy	-686.86371652	Eh
Nuclear Repulsion	590.91510102	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