/9H2O/9Agua-solo/basicity/gas CONF190

Title:	/9H2O/9Agua-solo/basicity/gas CONF190_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497564
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 CONF190_orca
O	-2.283347	1.734238	1.125773
H	-3.085456	1.307268	1.431115
H	-2.038108	1.322861	0.278841
H	1.623523	0.170126	0.518449
H	1.405533	-0.433709	4.034010
H	0.759794	-3.868708	-3.281606
O	0.047132	-2.191077	-0.486625
H	-0.480418	-2.843807	-0.018077
O	1.262404	1.412091	0.063057
H	0.946595	1.901077	0.846254
H	0.458858	-2.664596	-1.247077
H	0.465524	1.268848	-0.495828
O	0.846239	-0.398545	3.254796
H	0.491433	0.514556	3.179870
O	1.756928	-0.817692	0.940448
H	1.451871	-0.748076	1.917437
O	1.195567	-3.473231	-2.523848
H	2.087407	-3.826859	-2.504672
O	-0.056905	2.034676	2.482673
H	-0.961032	1.949565	2.082019
H	-0.041980	2.863845	2.967838
O	-1.575293	1.185357	-3.705112
H	-2.445493	1.479126	-3.984004
H	-0.945582	1.714215	-4.200352
O	-1.052384	0.600884	-1.125975
H	-1.264245	0.835095	-2.056577
H	-0.923707	-0.356414	-1.095735
H	1.145306	-1.434710	0.440924

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	0.972968
O1	H2	0.958601
H4	O15	1.082435
H5	O13	0.959802
H6	O17	0.959426
O7	H11	0.985914
O7	H8	0.961199
O9	H10	0.975828
O9	H12	0.983813
O13	H14	0.982474
O15	H28	1.002156
O15	H16	1.025872
O17	H18	0.959583
O19	H20	0.992579
O19	H21	0.960796
O22	H24	0.959942
O22	H23	0.959859
O25	H27	0.966381
O25	H26	0.982731

Total SCF energy

	Value	Units
Total Energy	-686.92630707	Eh
Nuclear Repulsion	583.93437926	Eh
Electronic Energy	-1270.86068633	Eh
One Electron Energy	-2097.99827797	Eh
Two Electron Energy	827.13759164	Eh
Potential Energy	-1369.65928162	Eh
Kinetic Energy	682.73297454	Eh
Virial Ratio	2.00614198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36197	0.65297	-0.70901
y	-0.85479	-0.32799	-1.18278
z	-1.02603	-0.00956	-1.03558
μ [Debye]			4.38348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92630707	Eh
Dispersion correction	-0.00944876	Eh
Final Single Point Energy	-686.86171333	Eh
Nuclear Repulsion	583.93437926	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.282470	1.735542	1.123108
H	-3.085955	1.311670	1.428922
H	-2.036119	1.320926	0.277628
H	1.624756	0.168810	0.517191
H	1.409308	-0.430150	4.031808
H	0.760636	-3.869836	-3.280982
O	0.046978	-2.193509	-0.489813
H	-0.484190	-2.843799	-0.021862
O	1.263308	1.413283	0.063172
H	0.948454	1.901719	0.847230
H	0.459925	-2.669251	-1.248457
H	0.465545	1.269944	-0.494322
O	0.847340	-0.399324	3.253684
H	0.487372	0.511828	3.178358
O	1.757961	-0.818455	0.939172
H	1.458565	-0.745425	1.917748
O	1.196569	-3.473768	-2.523629
H	2.088347	-3.827538	-2.502388
O	-0.058191	2.035676	2.481542
H	-0.962078	1.948564	2.080537
H	-0.045786	2.862335	2.970387
O	-1.575396	1.185248	-3.703128
H	-2.445889	1.479594	-3.980761
H	-0.946021	1.715173	-4.197658
O	-1.052979	0.601916	-1.124380
H	-1.265379	0.835858	-2.055054
H	-0.926119	-0.355620	-1.095972
H	1.141670	-1.435007	0.445933

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	0.973361
O1	H2	0.958529
H4	O15	1.081898
H5	O13	0.960331
H6	O17	0.959422
O7	H11	0.986102
O7	H8	0.961246
O9	H10	0.975935
O9	H12	0.983754
O13	H14	0.982573
O15	H28	1.001617
O15	H16	1.025954
O17	H18	0.959621
O19	H20	0.992676
O19	H21	0.960463
O22	H24	0.959944
O22	H23	0.959936
O25	H27	0.966321
O25	H26	0.982851

Total SCF energy

	Value	Units
Total Energy	-686.92632858	Eh
Nuclear Repulsion	583.90812329	Eh
Electronic Energy	-1270.83445187	Eh
One Electron Energy	-2097.94706251	Eh
Two Electron Energy	827.11261064	Eh
Potential Energy	-1369.65799705	Eh
Kinetic Energy	682.73166847	Eh
Virial Ratio	2.00614394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36913	0.65764	-0.71149
y	-0.85455	-0.32988	-1.18443
z	-1.01199	-0.01352	-1.02551
μ [Debye]			4.37364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92632858	Eh
Dispersion correction	-0.00944808	Eh
Final Single Point Energy	-686.8617275	Eh
Nuclear Repulsion	583.90812329	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.281804	1.736343	1.119188
H	-3.087418	1.316165	1.424255
H	-2.034242	1.320286	0.274258
H	1.626575	0.167748	0.518864
H	1.416949	-0.425901	4.027887
H	0.762103	-3.871562	-3.279545
O	0.045352	-2.195853	-0.492142
H	-0.487670	-2.845345	-0.025289
O	1.264042	1.414801	0.064732
H	0.948496	1.903275	0.848559
H	0.459289	-2.671644	-1.250837
H	0.466520	1.270637	-0.492733
O	0.848913	-0.398863	3.253548
H	0.488269	0.511845	3.177384
O	1.759206	-0.819424	0.938751
H	1.453477	-0.749159	1.915628
O	1.197102	-3.475438	-2.521718
H	2.089270	-3.828112	-2.498082
O	-0.061950	2.035417	2.481790
H	-0.964440	1.950502	2.076871
H	-0.049766	2.860412	2.973004
O	-1.575906	1.185471	-3.699205
H	-2.446575	1.480499	-3.975719
H	-0.946691	1.716337	-4.192969
O	-1.054590	0.602187	-1.121224
H	-1.265842	0.837693	-2.052010
H	-0.925998	-0.355267	-1.097222
H	1.147482	-1.436648	0.441978

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	0.973805
O1	H2	0.958452
H4	O15	1.080928
H5	O13	0.960727
H6	O17	0.959396
O7	H11	0.986579
O7	H8	0.961199
O9	H10	0.975992
O9	H12	0.983662
O13	H14	0.982473
O15	H28	1.000977
O15	H16	1.026010
O17	H18	0.959636
O19	H20	0.992803
O19	H21	0.960238
O22	H24	0.959965
O22	H23	0.959982
O25	H27	0.966349
O25	H26	0.983083

Total SCF energy

	Value	Units
Total Energy	-686.92635591	Eh
Nuclear Repulsion	583.91185204	Eh
Electronic Energy	-1270.83820795	Eh
One Electron Energy	-2097.95379679	Eh
Two Electron Energy	827.11558884	Eh
Potential Energy	-1369.65591601	Eh
Kinetic Energy	682.72956011	Eh
Virial Ratio	2.00614708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36204	0.66084	-0.70120
y	-0.84949	-0.33488	-1.18437
z	-1.02228	-0.01474	-1.03702
μ [Debye]			4.38033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92635591	Eh
Dispersion correction	-0.00944869	Eh
Final Single Point Energy	-686.86173484	Eh
Nuclear Repulsion	583.91185204	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.281703	1.737765	1.116649
H	-3.088101	1.318547	1.421014
H	-2.033073	1.320324	0.272770
H	1.626735	0.166512	0.517453
H	1.418461	-0.424855	4.025907
H	0.763523	-3.873379	-3.278544
O	0.044207	-2.195020	-0.492906
H	-0.488396	-2.845210	-0.026689
O	1.264813	1.415226	0.065546
H	0.949265	1.902811	0.849771
H	0.458286	-2.670089	-1.252018
H	0.467328	1.272227	-0.491936
O	0.850268	-0.398622	3.252296
H	0.488943	0.511823	3.176432
O	1.759072	-0.819802	0.937654
H	1.454782	-0.748299	1.915137
O	1.197970	-3.476149	-2.521017
H	2.089638	-3.829755	-2.495921
O	-0.063719	2.033762	2.482238
H	-0.966099	1.948878	2.076588
H	-0.051774	2.859424	2.972859
O	-1.576493	1.186319	-3.696952
H	-2.447125	1.481357	-3.973345
H	-0.947299	1.717465	-4.190437
O	-1.053915	0.601610	-1.120330
H	-1.266893	0.836247	-2.050962
H	-0.925048	-0.355927	-1.094867
H	1.146499	-1.436790	0.441612

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	0.973759
O1	H2	0.958467
H4	O15	1.080230
H5	O13	0.960211
H6	O17	0.959366
O7	H11	0.986612
O7	H8	0.961130
O9	H10	0.975868
O9	H12	0.983472
O13	H14	0.982457
O15	H28	1.000988
O15	H16	1.026245
O17	H18	0.959551
O19	H20	0.992999
O19	H21	0.960505
O22	H24	0.959963
O22	H23	0.959917
O25	H27	0.966505
O25	H26	0.983102

Total SCF energy

	Value	Units
Total Energy	-686.92641212	Eh
Nuclear Repulsion	583.99839189	Eh
Electronic Energy	-1270.92480401	Eh
One Electron Energy	-2098.12484326	Eh
Two Electron Energy	827.20003925	Eh
Potential Energy	-1369.65871837	Eh
Kinetic Energy	682.73230625	Eh
Virial Ratio	2.00614312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36239	0.66128	-0.70111
y	-0.85064	-0.33653	-1.18717
z	-1.02087	-0.01447	-1.03534
μ [Debye]			4.38258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92641212	Eh
Dispersion correction	-0.00945178	Eh
Final Single Point Energy	-686.86175889	Eh
Nuclear Repulsion	583.99839189	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.281629	1.740558	1.112315
H	-3.089005	1.322099	1.415150
H	-2.031731	1.322373	0.269163
H	1.628430	0.165631	0.518157
H	1.422753	-0.421315	4.022103
H	0.767110	-3.876558	-3.277710
O	0.042757	-2.192209	-0.495363
H	-0.491109	-2.840887	-0.028421
O	1.266275	1.415757	0.066133
H	0.949942	1.902720	0.850246
H	0.456916	-2.670017	-1.252511
H	0.469054	1.272772	-0.491216
O	0.853239	-0.398392	3.249847
H	0.487948	0.510688	3.173669
O	1.758690	-0.820661	0.936195
H	1.455691	-0.748646	1.914584
O	1.199199	-3.480643	-2.518172
H	2.091651	-3.832069	-2.493400
O	-0.066281	2.030763	2.482494
H	-0.968361	1.946136	2.075310
H	-0.055932	2.856038	2.974317
O	-1.578216	1.187636	-3.692479
H	-2.448896	1.483482	-3.967673
H	-0.949161	1.719581	-4.185258
O	-1.054348	0.599531	-1.118048
H	-1.265209	0.835741	-2.048794
H	-0.924197	-0.357963	-1.092051
H	1.144559	-1.435749	0.439402

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	0.973773
O1	H2	0.958474
H4	O15	1.079118
H5	O13	0.959818
H6	O17	0.959347
O7	H11	0.986459
O7	H8	0.961161
O9	H10	0.975722
O9	H12	0.983181
O13	H14	0.982684
O15	H28	1.001146
O15	H16	1.026762
O17	H18	0.959471
O19	H20	0.993332
O19	H21	0.960768
O22	H24	0.959951
O22	H23	0.959865
O25	H27	0.966649
O25	H26	0.983131

Total SCF energy

	Value	Units
Total Energy	-686.92646149	Eh
Nuclear Repulsion	584.15544696	Eh
Electronic Energy	-1271.08190844	Eh
One Electron Energy	-2098.43303139	Eh
Two Electron Energy	827.35112295	Eh
Potential Energy	-1369.65994170	Eh
Kinetic Energy	682.73348022	Eh
Virial Ratio	2.00614146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36031	0.66191	-0.69840
y	-0.84357	-0.34108	-1.18465
z	-1.02023	-0.01378	-1.03401
μ [Debye]			4.37333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92646149	Eh
Dispersion correction	-0.00945781	Eh
Final Single Point Energy	-686.86174246	Eh
Nuclear Repulsion	584.15544696	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.281641	1.743846	1.106437
H	-3.091311	1.328495	1.407498
H	-2.028745	1.320913	0.266140
H	1.630426	0.163843	0.517760
H	1.429812	-0.416707	4.017480
H	0.771379	-3.881637	-3.276233
O	0.041416	-2.189715	-0.497993
H	-0.494215	-2.837301	-0.031351
O	1.268674	1.417446	0.066995
H	0.950935	1.902822	0.851457
H	0.456141	-2.669086	-1.253766
H	0.471966	1.274438	-0.490721
O	0.856619	-0.398294	3.247350
H	0.486877	0.509287	3.170138
O	1.758562	-0.821993	0.934712
H	1.455349	-0.749195	1.913741
O	1.200704	-3.485350	-2.515278
H	2.093507	-3.835964	-2.488064
O	-0.070639	2.026935	2.483618
H	-0.971262	1.945266	2.072046
H	-0.061260	2.851024	2.977174
O	-1.580091	1.189964	-3.687666
H	-2.451223	1.486982	-3.960335
H	-0.951664	1.723973	-4.178992
O	-1.053302	0.598262	-1.116359
H	-1.267435	0.832893	-2.046710
H	-0.922888	-0.359107	-1.088214
H	1.143434	-1.435640	0.437112

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	0.958499
O1	H3	0.974129
H4	O15	1.078026
H5	O13	0.960203
H6	O17	0.959383
O7	H11	0.986401
O7	H8	0.961261
O9	H10	0.975668
O9	H12	0.982976
O13	H14	0.983043
O15	H28	1.001275
O15	H16	1.027490
O17	H18	0.959567
O19	H20	0.993571
O19	H21	0.960629
O22	H24	0.959941
O22	H23	0.959916
O25	H27	0.966621
O25	H26	0.983086

Total SCF energy

	Value	Units
Total Energy	-686.92652545	Eh
Nuclear Repulsion	584.27427592	Eh
Electronic Energy	-1271.20080137	Eh
One Electron Energy	-2098.66543523	Eh
Two Electron Energy	827.46463386	Eh
Potential Energy	-1369.65936739	Eh
Kinetic Energy	682.73284194	Eh
Virial Ratio	2.00614250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36191	0.66347	-0.69843
y	-0.84038	-0.34585	-1.18622
z	-1.01739	-0.01351	-1.03090
μ [Debye]			4.37137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92652545	Eh
Dispersion correction	-0.00946343	Eh
Final Single Point Energy	-686.86174451	Eh
Nuclear Repulsion	584.27427592	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF190_orca
O	-2.281641	1.743846	1.106437
H	-3.091311	1.328495	1.407498
H	-2.028745	1.320913	0.266140
H	1.630426	0.163843	0.517760
H	1.429812	-0.416707	4.017480
H	0.771379	-3.881637	-3.276233
O	0.041416	-2.189715	-0.497993
H	-0.494215	-2.837301	-0.031351
O	1.268674	1.417446	0.066995
H	0.950935	1.902822	0.851457
H	0.456141	-2.669086	-1.253766
H	0.471966	1.274438	-0.490721
O	0.856619	-0.398294	3.247350
H	0.486877	0.509287	3.170138
O	1.758562	-0.821993	0.934712
H	1.455349	-0.749195	1.913741
O	1.200704	-3.485350	-2.515278
H	2.093507	-3.835964	-2.488064
O	-0.070639	2.026935	2.483618
H	-0.971262	1.945266	2.072046
H	-0.061260	2.851024	2.977174
O	-1.580091	1.189964	-3.687666
H	-2.451223	1.486982	-3.960335
H	-0.951664	1.723973	-4.178992
O	-1.053302	0.598262	-1.116359
H	-1.267435	0.832893	-2.046710
H	-0.922888	-0.359107	-1.088214
H	1.143434	-1.435640	0.437112

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	0.958499
O1	H3	0.974129
H4	O15	1.078026
H5	O13	0.960203
H6	O17	0.959383
O7	H11	0.986401
O7	H8	0.961261
O9	H10	0.975668
O9	H12	0.982976
O13	H14	0.983043
O15	H28	1.001275
O15	H16	1.027490
O17	H18	0.959567
O19	H20	0.993571
O19	H21	0.960629
O22	H24	0.959941
O22	H23	0.959916
O25	H27	0.966621
O25	H26	0.983086

Total SCF energy

	Value	Units
Total Energy	-686.92652274	Eh
Nuclear Repulsion	584.27427592	Eh
Electronic Energy	-1271.20079866	Eh
One Electron Energy	-2098.66541128	Eh
Two Electron Energy	827.46461262	Eh
Potential Energy	-1369.65920275	Eh
Kinetic Energy	682.73268001	Eh
Virial Ratio	2.00614273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36191	0.66352	-0.69839
y	-0.84038	-0.34588	-1.18625
z	-1.01739	-0.01353	-1.03092
μ [Debye]			4.37140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92652274	Eh
Dispersion correction	-0.00946343	Eh
Final Single Point Energy	-686.8617418	Eh
Nuclear Repulsion	584.27427592	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