/9H2O/9Agua-solo/basicity/gas CONF4

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.523722	0.965639	-0.976160
H	-2.394704	1.180826	-0.040550
H	-3.341342	1.387985	-1.252685
H	1.674280	1.650184	0.737063
H	-1.695045	-1.975571	-0.059909
H	1.527079	-1.624338	-0.434724
O	-0.629278	-1.466039	1.765818
H	0.283770	-1.612548	1.446724
O	0.832947	2.134200	0.403903
H	0.065928	1.869731	0.983855
H	-0.740225	-2.012856	2.548042
H	0.586112	1.840204	-0.599525
O	-1.771088	-1.817895	-1.009304
H	-2.269123	-0.990404	-1.095393
O	2.764425	0.772655	1.252971
H	2.639041	-0.163284	0.999192
O	1.853615	-1.692079	0.496188
H	2.361804	-2.505882	0.556747
O	-1.265970	1.151895	1.661352
H	-1.071874	0.198423	1.821238
H	-1.576127	1.526936	2.490768
O	0.629075	-1.323496	-1.848831
H	-0.305818	-1.594814	-1.605088
H	0.853419	-1.779967	-2.665405
O	0.146066	1.389341	-1.824629
H	-0.827922	1.383893	-1.803855
H	0.413504	0.459686	-1.985744
H	3.686298	1.008650	1.121818

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	0.968668
O1	H3	0.960908
H4	O9	1.026211
H5	O13	0.965399
H6	O17	0.988844
O7	H11	0.960829
O7	H8	0.978234
O9	H12	1.074350
O9	H10	0.997300
O13	H14	0.969635
O15	H16	0.977807
O15	H28	0.960596
O17	H18	0.961353
O19	H21	0.961657
O19	H20	0.986076
O22	H24	0.962023
O22	H23	1.003518
O25	H27	0.980683
O25	H26	0.974225

Total SCF energy

	Value	Units
Total Energy	-686.94212716	Eh
Nuclear Repulsion	634.95065286	Eh
Electronic Energy	-1321.89278002	Eh
One Electron Energy	-2198.48089472	Eh
Two Electron Energy	876.58811470	Eh
Potential Energy	-1369.61687603	Eh
Kinetic Energy	682.67474887	Eh
Virial Ratio	2.00625097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17131	0.33666	0.16534
y	-1.64971	0.79792	-0.85178
z	1.09912	-0.00972	1.08940
μ [Debye]			3.54001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94212716	Eh
Dispersion correction	-0.01112516	Eh
Final Single Point Energy	-686.87118469	Eh
Nuclear Repulsion	634.95065286	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.524260	0.966305	-0.975337
H	-2.395325	1.181375	-0.039805
H	-3.341005	1.389674	-1.252735
H	1.673172	1.649473	0.735857
H	-1.697286	-1.976752	-0.064114
H	1.524882	-1.629396	-0.433769
O	-0.626984	-1.464555	1.769219
H	0.284950	-1.612936	1.448317
O	0.831851	2.135043	0.405384
H	0.065346	1.868523	0.984992
H	-0.739617	-2.013017	2.549977
H	0.583946	1.843733	-0.598819
O	-1.770027	-1.815161	-1.012705
H	-2.265976	-0.986311	-1.096253
O	2.765126	0.773333	1.251541
H	2.638412	-0.162948	1.000650
O	1.853798	-1.692759	0.496463
H	2.361414	-2.506591	0.560893
O	-1.265959	1.149822	1.661372
H	-1.068670	0.197318	1.822572
H	-1.579186	1.525311	2.489200
O	0.630952	-1.326319	-1.848709
H	-0.306336	-1.592505	-1.606422
H	0.854497	-1.780693	-2.666461
O	0.146760	1.389527	-1.824929
H	-0.827076	1.383641	-1.805484
H	0.414337	0.459844	-1.984331
H	3.685784	1.009091	1.115258

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	0.968555
O1	H3	0.960866
H4	O9	1.026066
H5	O13	0.965001
H6	O17	0.988702
O7	H11	0.960770
O7	H8	0.978069
O9	H12	1.074589
O9	H10	0.997250
O13	H14	0.969504
O15	H16	0.977561
O15	H28	0.960086
O17	H18	0.961326
O19	H21	0.961458
O19	H20	0.985988
O22	H24	0.961845
O22	H23	1.004025
O25	H27	0.980468
O25	H26	0.974048

Total SCF energy

	Value	Units
Total Energy	-686.94207234	Eh
Nuclear Repulsion	634.89814688	Eh
Electronic Energy	-1321.84021923	Eh
One Electron Energy	-2198.37314822	Eh
Two Electron Energy	876.53292899	Eh
Potential Energy	-1369.62062064	Eh
Kinetic Energy	682.67854830	Eh
Virial Ratio	2.00624529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18268	0.33598	0.15330
y	-1.65149	0.79898	-0.85252
z	1.09487	-0.00974	1.08514
μ [Debye]			3.52918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94207234	Eh
Dispersion correction	-0.01112303	Eh
Final Single Point Energy	-686.87119463	Eh
Nuclear Repulsion	634.89814688	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.525066	0.968706	-0.973317
H	-2.396043	1.180956	-0.037332
H	-3.340878	1.393276	-1.251316
H	1.668529	1.651398	0.740921
H	-1.706987	-1.978754	-0.078205
H	1.524818	-1.636586	-0.432226
O	-0.621858	-1.462000	1.778174
H	0.288929	-1.611074	1.455511
O	0.827954	2.137229	0.409891
H	0.060554	1.867280	0.986943
H	-0.737059	-2.010889	2.558049
H	0.584218	1.843738	-0.594559
O	-1.767988	-1.803739	-1.024586
H	-2.257216	-0.970135	-1.100723
O	2.767069	0.774399	1.245054
H	2.636106	-0.161471	0.996974
O	1.850909	-1.697101	0.499118
H	2.359589	-2.509540	0.571072
O	-1.265617	1.143113	1.662043
H	-1.065130	0.191182	1.824106
H	-1.587005	1.518965	2.486138
O	0.635096	-1.333026	-1.847444
H	-0.304144	-1.595652	-1.603812
H	0.858860	-1.783551	-2.666851
O	0.149510	1.391073	-1.825710
H	-0.823907	1.384495	-1.809200
H	0.417293	0.461913	-1.984115
H	3.684050	1.010808	1.091176

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	0.968383
O1	H3	0.960777
H4	O9	1.025758
H5	O13	0.964359
H6	O17	0.988635
O7	H11	0.960602
O7	H8	0.977685
O9	H12	1.074460
O9	H10	0.997379
O13	H14	0.969555
O15	H16	0.977010
O15	H28	0.959386
O17	H18	0.961244
O19	H21	0.961087
O19	H20	0.986221
O22	H24	0.961494
O22	H23	1.005237
O25	H27	0.979866
O25	H26	0.973579

Total SCF energy

	Value	Units
Total Energy	-686.94194178	Eh
Nuclear Repulsion	634.82070956	Eh
Electronic Energy	-1321.76265133	Eh
One Electron Energy	-2198.21369318	Eh
Two Electron Energy	876.45104185	Eh
Potential Energy	-1369.62467891	Eh
Kinetic Energy	682.68273714	Eh
Virial Ratio	2.00623892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19936	0.33048	0.13113
y	-1.65785	0.80344	-0.85441
z	1.08749	-0.00992	1.07757
μ [Debye]			3.51133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94194178	Eh
Dispersion correction	-0.01111962	Eh
Final Single Point Energy	-686.87120524	Eh
Nuclear Repulsion	634.82070956	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.524251	0.968635	-0.973200
H	-2.394240	1.180244	-0.037095
H	-3.341184	1.391966	-1.249887
H	1.667746	1.651011	0.739648
H	-1.709792	-1.978183	-0.081260
H	1.524899	-1.637913	-0.430472
O	-0.622356	-1.462402	1.779077
H	0.288251	-1.611697	1.455448
O	0.826187	2.137212	0.411618
H	0.059400	1.864776	0.988838
H	-0.735521	-2.008058	2.561487
H	0.582468	1.846604	-0.592871
O	-1.767857	-1.799482	-1.027227
H	-2.255778	-0.964587	-1.102275
O	2.767791	0.774593	1.241751
H	2.636420	-0.161586	0.994739
O	1.849937	-1.698071	0.501473
H	2.359073	-2.510078	0.574367
O	-1.266790	1.141087	1.662042
H	-1.066824	0.188413	1.823385
H	-1.587704	1.516562	2.486559
O	0.636577	-1.334244	-1.845624
H	-0.304853	-1.593343	-1.606351
H	0.861990	-1.784941	-2.664566
O	0.151602	1.391310	-1.825189
H	-0.821833	1.384513	-1.810716
H	0.420458	0.462379	-1.982959
H	3.684045	1.011658	1.082221

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	0.968490
O1	H3	0.960804
H4	O9	1.025776
H5	O13	0.964448
H6	O17	0.988833
O7	H11	0.960579
O7	H8	0.977870
O9	H12	1.073709
O9	H10	0.997681
O13	H14	0.969922
O15	H16	0.977090
O15	H28	0.959777
O17	H18	0.961191
O19	H21	0.961143
O19	H20	0.986715
O22	H24	0.961564
O22	H23	1.005323
O25	H27	0.979841
O25	H26	0.973566

Total SCF energy

	Value	Units
Total Energy	-686.94197848	Eh
Nuclear Repulsion	634.88767558	Eh
Electronic Energy	-1321.82965406	Eh
One Electron Energy	-2198.34792277	Eh
Two Electron Energy	876.51826872	Eh
Potential Energy	-1369.62193151	Eh
Kinetic Energy	682.67995303	Eh
Virial Ratio	2.00624308

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19879	0.32982	0.13104
y	-1.65668	0.80375	-0.85293
z	1.08131	-0.00761	1.07370
μ [Debye]			3.50131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94197848	Eh
Dispersion correction	-0.01112196	Eh
Final Single Point Energy	-686.87121329	Eh
Nuclear Repulsion	634.88767558	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.520009	0.967938	-0.972712
H	-2.386437	1.177325	-0.036103
H	-3.342482	1.384758	-1.243417
H	1.664416	1.651628	0.739922
H	-1.722072	-1.977269	-0.094592
H	1.519743	-1.645258	-0.422092
O	-0.626144	-1.464299	1.780425
H	0.283450	-1.615573	1.452099
O	0.819028	2.136153	0.418342
H	0.053016	1.856024	0.994977
H	-0.729882	-1.997473	2.573001
H	0.579938	1.851046	-0.585320
O	-1.769162	-1.782633	-1.038534
H	-2.250222	-0.941778	-1.108285
O	2.771991	0.776654	1.226456
H	2.638073	-0.162040	0.988006
O	1.847510	-1.698554	0.510186
H	2.355718	-2.510715	0.587213
O	-1.272214	1.133002	1.660675
H	-1.069757	0.178780	1.820840
H	-1.589332	1.506894	2.487812
O	0.642992	-1.333621	-1.839363
H	-0.301354	-1.589196	-1.608048
H	0.873800	-1.790104	-2.653982
O	0.159673	1.393432	-1.823771
H	-0.813809	1.387908	-1.816997
H	0.430644	0.465195	-1.981596
H	3.685570	1.014322	1.045098

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	0.968979
O1	H3	0.960980
H4	O9	1.026089
H5	O13	0.964949
H6	O17	0.989653
O7	H11	0.960840
O7	H8	0.978797
O9	H12	1.070415
O9	H10	0.998877
O13	H14	0.971247
O15	H16	0.977721
O15	H28	0.961251
O17	H18	0.961152
O19	H21	0.961517
O19	H20	0.988525
O22	H24	0.961901
O22	H23	1.005293
O25	H27	0.979774
O25	H26	0.973521

Total SCF energy

	Value	Units
Total Energy	-686.94214377	Eh
Nuclear Repulsion	635.23228971	Eh
Electronic Energy	-1322.17443348	Eh
One Electron Energy	-2199.03913343	Eh
Two Electron Energy	876.86469995	Eh
Potential Energy	-1369.61356697	Eh
Kinetic Energy	682.67142320	Eh
Virial Ratio	2.00625589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19379	0.32836	0.13456
y	-1.67586	0.80949	-0.86637
z	1.07855	-0.00346	1.07509
μ [Debye]			3.52616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94214377	Eh
Dispersion correction	-0.01113466	Eh
Final Single Point Energy	-686.87121107	Eh
Nuclear Repulsion	635.23228971	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.519785	0.967495	-0.972206
H	-2.386361	1.176383	-0.035473
H	-3.342767	1.383586	-1.242299
H	1.664457	1.651517	0.741209
H	-1.723955	-1.977915	-0.095765
H	1.522005	-1.640802	-0.421376
O	-0.626934	-1.464610	1.780263
H	0.283759	-1.613550	1.454412
O	0.819089	2.135738	0.418902
H	0.052450	1.856017	0.994724
H	-0.730815	-1.998137	2.572476
H	0.581189	1.849852	-0.584750
O	-1.770032	-1.782190	-1.039153
H	-2.249224	-0.940363	-1.108100
O	2.772834	0.776740	1.224339
H	2.637842	-0.161931	0.986448
O	1.845983	-1.698689	0.511829
H	2.354414	-2.510950	0.586765
O	-1.271410	1.132375	1.660472
H	-1.070870	0.177783	1.819753
H	-1.589761	1.505526	2.487481
O	0.644168	-1.333817	-1.838089
H	-0.300902	-1.587114	-1.607493
H	0.874132	-1.791003	-2.652477
O	0.160487	1.393599	-1.824489
H	-0.812862	1.388992	-1.818543
H	0.430577	0.465015	-1.981779
H	3.685915	1.013390	1.042356

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	0.968971
O1	H3	0.960927
H4	O9	1.026157
H5	O13	0.964579
H6	O17	0.989537
O7	H11	0.960752
O7	H8	0.978634
O9	H12	1.070348
O9	H10	0.998774
O13	H14	0.971108
O15	H16	0.977711
O15	H28	0.960645
O17	H18	0.961190
O19	H21	0.961526
O19	H20	0.988348
O22	H24	0.961837
O22	H23	1.005232
O25	H27	0.979774
O25	H26	0.973378

Total SCF energy

	Value	Units
Total Energy	-686.94214998	Eh
Nuclear Repulsion	635.27992972	Eh
Electronic Energy	-1322.22207969	Eh
One Electron Energy	-2199.12925693	Eh
Two Electron Energy	876.90717723	Eh
Potential Energy	-1369.61752679	Eh
Kinetic Energy	682.67537681	Eh
Virial Ratio	2.00625008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19491	0.33002	0.13511
y	-1.67185	0.80858	-0.86327
z	1.07746	-0.00267	1.07479
μ [Debye]			3.52079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94214998	Eh
Dispersion correction	-0.01113697	Eh
Final Single Point Energy	-686.87121906	Eh
Nuclear Repulsion	635.27992972	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.520178	0.966917	-0.970957
H	-2.386583	1.175411	-0.034271
H	-3.344307	1.381224	-1.239848
H	1.665757	1.649939	0.741060
H	-1.729505	-1.981706	-0.100527
H	1.522636	-1.636241	-0.419348
O	-0.627126	-1.463844	1.782518
H	0.283505	-1.613036	1.457523
O	0.819967	2.134896	0.420273
H	0.052805	1.854542	0.994723
H	-0.733319	-2.001363	2.571392
H	0.582291	1.851061	-0.584085
O	-1.771488	-1.780875	-1.042474
H	-2.247065	-0.937111	-1.107615
O	2.775343	0.777464	1.220553
H	2.637677	-0.161380	0.985636
O	1.844494	-1.697115	0.514258
H	2.351854	-2.510318	0.588023
O	-1.269666	1.131225	1.660083
H	-1.071888	0.176393	1.818641
H	-1.591743	1.503535	2.485897
O	0.645802	-1.332424	-1.835968
H	-0.297745	-1.587334	-1.602653
H	0.874419	-1.790783	-2.649894
O	0.162377	1.395431	-1.826835
H	-0.810571	1.391403	-1.822997
H	0.431681	0.466430	-1.982438
H	3.687373	1.011913	1.036034

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	0.968864
O1	H3	0.960802
H4	O9	1.026376
H5	O13	0.964033
H6	O17	0.989403
O7	H11	0.960482
O7	H8	0.978330
O9	H12	1.070414
O9	H10	0.998563
O13	H14	0.970749
O15	H16	0.977531
O15	H28	0.959590
O17	H18	0.961330
O19	H21	0.961414
O19	H20	0.987907
O22	H24	0.961683
O22	H23	1.004836
O25	H27	0.979684
O25	H26	0.972964

Total SCF energy

	Value	Units
Total Energy	-686.94208849	Eh
Nuclear Repulsion	635.28561115	Eh
Electronic Energy	-1322.22769964	Eh
One Electron Energy	-2199.13324363	Eh
Two Electron Energy	876.90554399	Eh
Potential Energy	-1369.62465359	Eh
Kinetic Energy	682.68256511	Eh
Virial Ratio	2.00623939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20547	0.33490	0.12942
y	-1.68372	0.81038	-0.87334
z	1.07628	-0.00274	1.07353
μ [Debye]			3.53296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94208849	Eh
Dispersion correction	-0.01113688	Eh
Final Single Point Energy	-686.87122106	Eh
Nuclear Repulsion	635.28561115	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.520369	0.965509	-0.969849
H	-2.384670	1.175140	-0.033719
H	-3.346218	1.377581	-1.236943
H	1.665906	1.650211	0.743755
H	-1.735682	-1.984770	-0.106273
H	1.520611	-1.637676	-0.415490
O	-0.629433	-1.465336	1.783467
H	0.281944	-1.612520	1.459681
O	0.819210	2.133918	0.422366
H	0.051118	1.852058	0.995197
H	-0.734936	-2.001617	2.573400
H	0.584739	1.849966	-0.581749
O	-1.771945	-1.776980	-1.046873
H	-2.244544	-0.931063	-1.108345
O	2.778428	0.778612	1.214863
H	2.637704	-0.161023	0.984672
O	1.843405	-1.696387	0.518030
H	2.350470	-2.509668	0.593229
O	-1.270438	1.127938	1.659090
H	-1.069625	0.173772	1.819223
H	-1.593470	1.500750	2.484239
O	0.648557	-1.331691	-1.832743
H	-0.297062	-1.582775	-1.603393
H	0.878043	-1.790423	-2.646221
O	0.165692	1.397807	-1.828627
H	-0.806999	1.395310	-1.827600
H	0.433753	0.468532	-1.983973
H	3.689226	1.011827	1.021598

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	0.968865
O1	H3	0.960817
H4	O9	1.026722
H5	O13	0.963961
H6	O17	0.989496
O7	H11	0.960584
O7	H8	0.978319
O9	H12	1.069510
O9	H10	0.998772
O13	H14	0.970930
O15	H16	0.977602
O15	H28	0.959840
O17	H18	0.961351
O19	H21	0.961358
O19	H20	0.988130
O22	H24	0.961689
O22	H23	1.004908
O25	H27	0.979562
O25	H26	0.972695

Total SCF energy

	Value	Units
Total Energy	-686.94206652	Eh
Nuclear Repulsion	635.29920247	Eh
Electronic Energy	-1322.24126899	Eh
One Electron Energy	-2199.16003536	Eh
Two Electron Energy	876.91876637	Eh
Potential Energy	-1369.62475001	Eh
Kinetic Energy	682.68268350	Eh
Virial Ratio	2.00623918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20922	0.33698	0.12776
y	-1.68586	0.81152	-0.87435
z	1.07601	-0.00098	1.07503
μ [Debye]			3.53711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94206652	Eh
Dispersion correction	-0.01113718	Eh
Final Single Point Energy	-686.87121773	Eh
Nuclear Repulsion	635.29920247	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.520322	0.964953	-0.969914
H	-2.384265	1.173403	-0.033509
H	-3.347320	1.375673	-1.235774
H	1.667314	1.649310	0.741834
H	-1.736602	-1.985035	-0.107681
H	1.519736	-1.638216	-0.414166
O	-0.630770	-1.466207	1.784063
H	0.280156	-1.614475	1.459201
O	0.819814	2.133522	0.422483
H	0.052333	1.850550	0.995847
H	-0.735984	-2.001643	2.574799
H	0.584307	1.852606	-0.581520
O	-1.772252	-1.776403	-1.048064
H	-2.244911	-0.930260	-1.109219
O	2.779291	0.778548	1.213876
H	2.638851	-0.161184	0.983700
O	1.843478	-1.695831	0.519254
H	2.350996	-2.508706	0.594723
O	-1.270405	1.127926	1.659134
H	-1.072323	0.172848	1.818883
H	-1.592589	1.501233	2.484421
O	0.648386	-1.330625	-1.831873
H	-0.297019	-1.583113	-1.603135
H	0.879133	-1.789482	-2.645033
O	0.167084	1.399203	-1.829114
H	-0.805605	1.397151	-1.829466
H	0.435083	0.469759	-1.983523
H	3.689928	1.012368	1.018973

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	0.968926
O1	H3	0.960884
H4	O9	1.026987
H5	O13	0.963908
H6	O17	0.989647
O7	H11	0.960742
O7	H8	0.978420
O9	H12	1.068831
O9	H10	0.998923
O13	H14	0.971136
O15	H16	0.977651
O15	H28	0.960166
O17	H18	0.961268
O19	H21	0.961384
O19	H20	0.988398
O22	H24	0.961781
O22	H23	1.004919
O25	H27	0.979557
O25	H26	0.972691

Total SCF energy

	Value	Units
Total Energy	-686.94205489	Eh
Nuclear Repulsion	635.25429696	Eh
Electronic Energy	-1322.19635184	Eh
One Electron Energy	-2199.07276936	Eh
Two Electron Energy	876.87641752	Eh
Potential Energy	-1369.62148365	Eh
Kinetic Energy	682.67942876	Eh
Virial Ratio	2.00624396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21055	0.33889	0.12834
y	-1.68951	0.81260	-0.87691
z	1.07420	0.00048	1.07469
μ [Debye]			3.54067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94205489	Eh
Dispersion correction	-0.01113489	Eh
Final Single Point Energy	-686.87121934	Eh
Nuclear Repulsion	635.25429696	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF4_orca
O	-2.520322	0.964953	-0.969914
H	-2.384265	1.173403	-0.033509
H	-3.347320	1.375673	-1.235774
H	1.667314	1.649310	0.741834
H	-1.736602	-1.985035	-0.107681
H	1.519736	-1.638216	-0.414166
O	-0.630770	-1.466207	1.784063
H	0.280156	-1.614475	1.459201
O	0.819814	2.133522	0.422483
H	0.052333	1.850550	0.995847
H	-0.735984	-2.001643	2.574799
H	0.584307	1.852606	-0.581520
O	-1.772252	-1.776403	-1.048064
H	-2.244911	-0.930260	-1.109219
O	2.779291	0.778548	1.213876
H	2.638851	-0.161184	0.983700
O	1.843478	-1.695831	0.519254
H	2.350996	-2.508706	0.594723
O	-1.270405	1.127926	1.659134
H	-1.072323	0.172848	1.818883
H	-1.592589	1.501233	2.484421
O	0.648386	-1.330625	-1.831873
H	-0.297019	-1.583113	-1.603135
H	0.879133	-1.789482	-2.645033
O	0.167084	1.399203	-1.829114
H	-0.805605	1.397151	-1.829466
H	0.435083	0.469759	-1.983523
H	3.689928	1.012368	1.018973

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	0.968926
O1	H3	0.960884
H4	O9	1.026987
H5	O13	0.963908
H6	O17	0.989647
O7	H11	0.960742
O7	H8	0.978420
O9	H12	1.068831
O9	H10	0.998923
O13	H14	0.971136
O15	H16	0.977651
O15	H28	0.960166
O17	H18	0.961268
O19	H21	0.961384
O19	H20	0.988398
O22	H24	0.961781
O22	H23	1.004919
O25	H27	0.979557
O25	H26	0.972691

Total SCF energy

	Value	Units
Total Energy	-686.94206745	Eh
Nuclear Repulsion	635.25429696	Eh
Electronic Energy	-1322.19636441	Eh
One Electron Energy	-2199.07356116	Eh
Two Electron Energy	876.87719675	Eh
Potential Energy	-1369.62228414	Eh
Kinetic Energy	682.68021669	Eh
Virial Ratio	2.00624282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21055	0.33890	0.12834
y	-1.68951	0.81259	-0.87691
z	1.07420	0.00049	1.07470
μ [Debye]			3.54070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94206745	Eh
Dispersion correction	-0.01113489	Eh
Final Single Point Energy	-686.8712319	Eh
Nuclear Repulsion	635.25429696	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497594
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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