/9H2O/9Agua-solo/basicity/gas CONF171

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.466209	-5.407631	1.050277
H	-1.337607	-5.993871	1.799039
H	-1.997878	-5.891545	0.413110
H	0.123215	-2.249102	0.800972
H	1.186248	-3.960097	0.266241
H	-2.092037	2.777093	-0.750872
O	0.927802	2.976499	0.941876
H	0.943839	3.424073	1.791121
O	-0.000006	-1.301153	1.191685
H	-0.935219	-0.941133	1.016566
H	-0.004992	2.870469	0.690334
H	0.692467	-0.638514	0.786564
O	0.304146	-3.584796	0.209338
H	-0.327309	-4.276222	0.513203
O	1.812853	3.686234	-1.714667
H	2.738624	3.836263	-1.914513
O	-1.457313	2.147173	-0.398971
H	-0.882438	1.880501	-1.153078
O	-2.257695	-0.253396	0.672424
H	-2.910378	-0.168874	1.371514
H	-2.107937	0.639448	0.299828
O	0.485642	1.465834	-2.142319
H	1.033471	2.292729	-2.153699
H	0.398843	1.160829	-3.049174
O	1.595390	0.322978	0.184385
H	1.569597	1.184612	0.636928
H	1.346192	0.521171	-0.735979
H	1.722325	3.727862	-0.751369

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	0.959615
O1	H3	0.960639
H4	O9	1.032689
H5	O13	0.960309
H6	O17	0.960993
O7	H8	0.960102
O7	H11	0.971916
O9	H10	1.017303
O9	H12	1.040544
O13	H14	0.984449
O15	H28	0.968438
O15	H16	0.958905
O17	H18	0.985024
O19	H21	0.978992
O19	H20	0.960138
O22	H23	0.991968
O22	H24	0.960702
O25	H27	0.973884
O25	H26	0.973588

Total SCF energy

	Value	Units
Total Energy	-686.92786016	Eh
Nuclear Repulsion	574.12759344	Eh
Electronic Energy	-1261.05545360	Eh
One Electron Energy	-2078.57569987	Eh
Two Electron Energy	817.52024627	Eh
Potential Energy	-1369.66828396	Eh
Kinetic Energy	682.74042380	Eh
Virial Ratio	2.00613328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59894	-0.03584	-0.63478
y	0.07152	-0.83587	-0.76435
z	-0.09154	0.35768	0.26614
μ [Debye]			2.61448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92786016	Eh
Dispersion correction	-0.00945292	Eh
Final Single Point Energy	-686.86370621	Eh
Nuclear Repulsion	574.12759344	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.467410	-5.410036	1.048607
H	-1.340190	-5.994905	1.798619
H	-1.996381	-5.895592	0.411769
H	0.120491	-2.250814	0.803497
H	1.185024	-3.962122	0.270298
H	-2.093217	2.775293	-0.750131
O	0.927501	2.981975	0.940137
H	0.944699	3.425306	1.791519
O	0.000505	-1.301906	1.192744
H	-0.934656	-0.940516	1.017600
H	-0.005747	2.867800	0.693759
H	0.693153	-0.640853	0.784218
O	0.303557	-3.586252	0.211829
H	-0.328881	-4.277639	0.512768
O	1.811905	3.687349	-1.714676
H	2.737498	3.840470	-1.915600
O	-1.456382	2.146580	-0.399668
H	-0.881192	1.882140	-1.154324
O	-2.256000	-0.252780	0.672871
H	-2.907904	-0.168037	1.372273
H	-2.104694	0.640108	0.300849
O	0.485379	1.467202	-2.144939
H	1.036197	2.292471	-2.154305
H	0.399890	1.161106	-3.051235
O	1.594158	0.324679	0.183308
H	1.569654	1.185608	0.636609
H	1.343982	0.524212	-0.736487
H	1.722700	3.726610	-0.751157

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	0.959570
O1	H3	0.959759
H4	O9	1.032636
H5	O13	0.960042
H6	O17	0.961074
O7	H8	0.960047
O7	H11	0.971952
O9	H10	1.017745
O9	H12	1.040983
O13	H14	0.984153
O15	H28	0.968436
O15	H16	0.959447
O17	H18	0.985027
O19	H21	0.979052
O19	H20	0.959856
O22	H23	0.992249
O22	H24	0.960404
O25	H27	0.973871
O25	H26	0.973284

Total SCF energy

	Value	Units
Total Energy	-686.92786811	Eh
Nuclear Repulsion	574.05853946	Eh
Electronic Energy	-1260.98640757	Eh
One Electron Energy	-2078.43476092	Eh
Two Electron Energy	817.44835335	Eh
Potential Energy	-1369.66966817	Eh
Kinetic Energy	682.74180006	Eh
Virial Ratio	2.00613126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59534	-0.03757	-0.63290
y	0.05850	-0.83414	-0.77565
z	-0.08173	0.35636	0.27463
μ [Debye]			2.63860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92786811	Eh
Dispersion correction	-0.00945221	Eh
Final Single Point Energy	-686.86371513	Eh
Nuclear Repulsion	574.05853946	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.471542	-5.417417	1.043773
H	-1.348075	-5.998363	1.797404
H	-1.992909	-5.908123	0.406434
H	0.120579	-2.253912	0.810068
H	1.180951	-3.968377	0.280095
H	-2.093865	2.770223	-0.746593
O	0.927327	2.987788	0.939737
H	0.946201	3.430924	1.791044
O	0.001352	-1.303758	1.196214
H	-0.934046	-0.942222	1.016682
H	-0.005842	2.875433	0.692790
H	0.693603	-0.642489	0.786115
O	0.301093	-3.590216	0.218494
H	-0.333843	-4.280627	0.514718
O	1.810367	3.689408	-1.713748
H	2.735485	3.850331	-1.914663
O	-1.452940	2.143010	-0.400515
H	-0.877823	1.883761	-1.157152
O	-2.251436	-0.251695	0.674652
H	-2.900584	-0.164234	1.375722
H	-2.097304	0.639987	0.300264
O	0.487639	1.470689	-2.150058
H	1.034760	2.298969	-2.158853
H	0.402433	1.161335	-3.054792
O	1.590848	0.325957	0.179084
H	1.573770	1.185963	0.633108
H	1.337163	0.528121	-0.739224
H	1.720257	3.726972	-0.750064

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	0.959532
O1	H3	0.958549
H4	O9	1.032529
H5	O13	0.959662
H6	O17	0.961224
O7	H8	0.959922
O7	H11	0.971808
O9	H10	1.018778
O9	H12	1.041475
O13	H14	0.983646
O15	H28	0.968616
O15	H16	0.960264
O17	H18	0.985124
O19	H21	0.979296
O19	H20	0.959449
O22	H23	0.992707
O22	H24	0.959950
O25	H27	0.973918
O25	H26	0.972646

Total SCF energy

	Value	Units
Total Energy	-686.92788746	Eh
Nuclear Repulsion	573.95001009	Eh
Electronic Energy	-1260.87789755	Eh
One Electron Energy	-2078.22384512	Eh
Two Electron Energy	817.34594756	Eh
Potential Energy	-1369.67082643	Eh
Kinetic Energy	682.74293896	Eh
Virial Ratio	2.00612961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59406	-0.03903	-0.63309
y	0.06632	-0.83443	-0.76812
z	-0.07510	0.35489	0.27979
μ [Debye]			2.62813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92788746	Eh
Dispersion correction	-0.00945031	Eh
Final Single Point Energy	-686.86372751	Eh
Nuclear Repulsion	573.95001009	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.475430	-5.423927	1.040112
H	-1.355287	-6.001582	1.796859
H	-1.990571	-5.919180	0.400661
H	0.120331	-2.255256	0.813110
H	1.178062	-3.973045	0.287926
H	-2.094936	2.766613	-0.746406
O	0.928778	2.992607	0.938960
H	0.947779	3.437320	1.789410
O	0.003265	-1.304567	1.198324
H	-0.932436	-0.941484	1.020368
H	-0.004206	2.878813	0.692360
H	0.694143	-0.643921	0.786067
O	0.298890	-3.593475	0.223833
H	-0.337726	-4.283338	0.517680
O	1.808074	3.692519	-1.713233
H	2.732246	3.857816	-1.914123
O	-1.451249	2.142111	-0.400740
H	-0.877319	1.882375	-1.158152
O	-2.246896	-0.251185	0.675685
H	-2.894944	-0.161580	1.377620
H	-2.091256	0.639688	0.299331
O	0.487966	1.474879	-2.152343
H	1.038414	2.301061	-2.160327
H	0.404142	1.163265	-3.056485
O	1.588609	0.326103	0.175251
H	1.574184	1.185121	0.630761
H	1.333464	0.530217	-0.742365
H	1.717513	3.729468	-0.749433

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	0.959576
O1	H3	0.958928
H4	O9	1.032426
H5	O13	0.959752
H6	O17	0.961156
O7	H8	0.959894
O7	H11	0.971710
O9	H10	1.019330
O9	H12	1.041019
O13	H14	0.983635
O15	H28	0.968750
O15	H16	0.960091
O17	H18	0.985156
O19	H21	0.979551
O19	H20	0.959535
O22	H23	0.992791
O22	H24	0.960001
O25	H27	0.974054
O25	H26	0.972424

Total SCF energy

	Value	Units
Total Energy	-686.92791166	Eh
Nuclear Repulsion	573.85505159	Eh
Electronic Energy	-1260.78296325	Eh
One Electron Energy	-2078.03628243	Eh
Two Electron Energy	817.25331918	Eh
Potential Energy	-1369.66914430	Eh
Kinetic Energy	682.74123265	Eh
Virial Ratio	2.00613216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59227	-0.04091	-0.63317
y	0.06297	-0.83293	-0.76996
z	-0.07053	0.35429	0.28376
μ [Debye]			2.63450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791166	Eh
Dispersion correction	-0.00944926	Eh
Final Single Point Energy	-686.86374105	Eh
Nuclear Repulsion	573.85505159	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.482808	-5.437146	1.033517
H	-1.369583	-6.009460	1.795500
H	-1.986885	-5.939580	0.388998
H	0.121105	-2.257563	0.818928
H	1.172907	-3.982497	0.303310
H	-2.096729	2.760741	-0.747846
O	0.931737	3.001977	0.935671
H	0.950670	3.450256	1.784306
O	0.007077	-1.305589	1.201230
H	-0.928989	-0.940398	1.025311
H	-0.001148	2.882926	0.691644
H	0.695394	-0.647518	0.783973
O	0.294991	-3.599900	0.235097
H	-0.345235	-4.289076	0.523577
O	1.803767	3.699893	-1.712577
H	2.726417	3.869504	-1.913150
O	-1.449680	2.139680	-0.402780
H	-0.874276	1.883701	-1.160495
O	-2.238524	-0.249774	0.678533
H	-2.885130	-0.157319	1.381882
H	-2.080924	0.640483	0.300462
O	0.491005	1.480180	-2.154430
H	1.037869	2.308853	-2.162446
H	0.407797	1.167733	-3.058608
O	1.585868	0.326017	0.169520
H	1.573715	1.183384	0.627733
H	1.330556	0.533037	-0.747640
H	1.712624	3.734957	-0.748568

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	0.959678
O1	H3	0.960176
H4	O9	1.032188
H5	O13	0.960089
H6	O17	0.960968
O7	H8	0.959945
O7	H11	0.971595
O9	H10	1.020064
O9	H12	1.039683
O13	H14	0.983907
O15	H28	0.968943
O15	H16	0.959312
O17	H18	0.985265
O19	H21	0.979966
O19	H20	0.959868
O22	H23	0.992886
O22	H24	0.960252
O25	H27	0.974281
O25	H26	0.972206

Total SCF energy

	Value	Units
Total Energy	-686.92795372	Eh
Nuclear Repulsion	573.65253579	Eh
Electronic Energy	-1260.58048951	Eh
One Electron Energy	-2077.63386643	Eh
Two Electron Energy	817.05337692	Eh
Potential Energy	-1369.66549808	Eh
Kinetic Energy	682.73754436	Eh
Virial Ratio	2.00613766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59595	-0.04290	-0.63886
y	0.06232	-0.83260	-0.77028
z	-0.06526	0.35388	0.28862
μ [Debye]			2.64735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92795372	Eh
Dispersion correction	-0.00944676	Eh
Final Single Point Energy	-686.86375793	Eh
Nuclear Repulsion	573.65253579	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.494054	-5.460527	1.021201
H	-1.396590	-6.023856	1.792441
H	-1.980059	-5.972313	0.368746
H	0.123674	-2.262081	0.829328
H	1.164876	-3.999647	0.331067
H	-2.099904	2.751570	-0.751781
O	0.935424	3.013208	0.929722
H	0.956499	3.471846	1.773003
O	0.012489	-1.307529	1.204923
H	-0.923820	-0.940507	1.028496
H	0.002123	2.894920	0.688690
H	0.698022	-0.653602	0.781169
O	0.289715	-3.611453	0.255538
H	-0.357169	-4.299301	0.533562
O	1.794052	3.715131	-1.712284
H	2.714872	3.891082	-1.912969
O	-1.447642	2.136694	-0.405642
H	-0.870849	1.883958	-1.163555
O	-2.226327	-0.245952	0.686499
H	-2.870057	-0.147071	1.392016
H	-2.067950	0.642084	0.301883
O	0.494285	1.489025	-2.157021
H	1.042551	2.317027	-2.161566
H	0.414043	1.179289	-3.062636
O	1.583959	0.324732	0.160236
H	1.579720	1.179536	0.622947
H	1.328367	0.537760	-0.755764
H	1.703323	3.743611	-0.747714

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	0.960026
O1	H3	0.961157
H4	O9	1.031796
H5	O13	0.960368
H6	O17	0.960901
O7	H8	0.960164
O7	H11	0.971154
O9	H10	1.021032
O9	H12	1.037855
O13	H14	0.984323
O15	H28	0.969246
O15	H16	0.958719
O17	H18	0.985392
O19	H21	0.980623
O19	H20	0.960167
O22	H23	0.993078
O22	H24	0.960476
O25	H27	0.974558
O25	H26	0.972013

Total SCF energy

	Value	Units
Total Energy	-686.92798011	Eh
Nuclear Repulsion	573.24453258	Eh
Electronic Energy	-1260.17251270	Eh
One Electron Energy	-2076.83016734	Eh
Two Electron Energy	816.65765464	Eh
Potential Energy	-1369.66304121	Eh
Kinetic Energy	682.73506110	Eh
Virial Ratio	2.00614136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59202	-0.04756	-0.63958
y	0.06760	-0.83537	-0.76777
z	-0.06379	0.35690	0.29311
μ [Debye]			2.64694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92798011	Eh
Dispersion correction	-0.00943882	Eh
Final Single Point Energy	-686.86376795	Eh
Nuclear Repulsion	573.24453258	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.494380	-5.464895	1.018426
H	-1.402211	-6.027588	1.790548
H	-1.979990	-5.974867	0.365610
H	0.122025	-2.263053	0.829792
H	1.164503	-4.001989	0.336367
H	-2.100221	2.750794	-0.754960
O	0.936096	3.014477	0.927759
H	0.957566	3.474899	1.770019
O	0.013314	-1.308039	1.204781
H	-0.922806	-0.939254	1.030922
H	0.002446	2.895355	0.688369
H	0.699525	-0.655172	0.780601
O	0.289689	-3.613775	0.259144
H	-0.357468	-4.301530	0.536001
O	1.792258	3.718511	-1.712844
H	2.713356	3.894414	-1.913476
O	-1.447989	2.137145	-0.406454
H	-0.870706	1.882565	-1.163377
O	-2.225680	-0.244930	0.688685
H	-2.869121	-0.144918	1.394127
H	-2.068000	0.642604	0.302656
O	0.495929	1.489607	-2.156386
H	1.039787	2.320475	-2.161432
H	0.415115	1.182260	-3.062724
O	1.586488	0.323676	0.159728
H	1.582226	1.178166	0.622708
H	1.330122	0.537015	-0.755870
H	1.701693	3.745679	-0.748201

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	0.959839
O1	H3	0.960238
H4	O9	1.031740
H5	O13	0.960194
H6	O17	0.960952
O7	H8	0.960131
O7	H11	0.971185
O9	H10	1.021053
O9	H12	1.037810
O13	H14	0.984108
O15	H28	0.969266
O15	H16	0.958966
O17	H18	0.985393
O19	H21	0.980611
O19	H20	0.960035
O22	H23	0.993050
O22	H24	0.960438
O25	H27	0.974452
O25	H26	0.971865

Total SCF energy

	Value	Units
Total Energy	-686.92796472	Eh
Nuclear Repulsion	573.10961249	Eh
Electronic Energy	-1260.03757721	Eh
One Electron Energy	-2076.55763202	Eh
Two Electron Energy	816.52005481	Eh
Potential Energy	-1369.66419083	Eh
Kinetic Energy	682.73622610	Eh
Virial Ratio	2.00613962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60186	-0.04647	-0.64834
y	0.07160	-0.83796	-0.76637
z	-0.06295	0.35809	0.29515
μ [Debye]			2.65951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92796472	Eh
Dispersion correction	-0.00943488	Eh
Final Single Point Energy	-686.86377739	Eh
Nuclear Repulsion	573.10961249	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.496055	-5.470654	1.014159
H	-1.412471	-6.035200	1.784794
H	-1.977444	-5.977020	0.357676
H	0.122094	-2.265159	0.831782
H	1.164207	-4.006409	0.346283
H	-2.100828	2.752431	-0.760526
O	0.937067	3.016179	0.923161
H	0.957870	3.477629	1.764582
O	0.013069	-1.308805	1.203071
H	-0.922509	-0.939727	1.029396
H	0.002997	2.894199	0.685948
H	0.702318	-0.656460	0.782002
O	0.290294	-3.617882	0.266385
H	-0.357392	-4.305202	0.540560
O	1.787522	3.725605	-1.716116
H	2.709755	3.900718	-1.916344
O	-1.450937	2.137908	-0.408880
H	-0.870057	1.884197	-1.163303
O	-2.228664	-0.242142	0.694565
H	-2.869774	-0.141215	1.401457
H	-2.072127	0.645110	0.308472
O	0.498564	1.489466	-2.154818
H	1.037942	2.323280	-2.159538
H	0.417610	1.187598	-3.062839
O	1.594866	0.320470	0.161253
H	1.590523	1.175276	0.622607
H	1.337707	0.532984	-0.753971
H	1.697407	3.750482	-0.751347

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	0.958946
O1	H3	0.958703
H4	O9	1.031676
H5	O13	0.959719
H6	O17	0.961068
O7	H8	0.959874
O7	H11	0.971409
O9	H10	1.020631
O9	H12	1.038228
O13	H14	0.983401
O15	H28	0.969288
O15	H16	0.959828
O17	H18	0.985365
O19	H21	0.980198
O19	H20	0.959638
O22	H23	0.993074
O22	H24	0.960302
O25	H27	0.974129
O25	H26	0.971370

Total SCF energy

	Value	Units
Total Energy	-686.92785897	Eh
Nuclear Repulsion	572.72473951	Eh
Electronic Energy	-1259.65259848	Eh
One Electron Energy	-2075.78143410	Eh
Two Electron Energy	816.12883562	Eh
Potential Energy	-1369.66862753	Eh
Kinetic Energy	682.74076856	Eh
Virial Ratio	2.00613277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60188	-0.04476	-0.64664
y	0.07582	-0.84677	-0.77096
z	-0.06283	0.36188	0.29905
μ [Debye]			2.66821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92785897	Eh
Dispersion correction	-0.00942231	Eh
Final Single Point Energy	-686.86378436	Eh
Nuclear Repulsion	572.72473951	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.501177	-5.479108	1.008072
H	-1.426517	-6.040829	1.782463
H	-1.971536	-5.989753	0.345518
H	0.119825	-2.267639	0.835929
H	1.162259	-4.012468	0.360444
H	-2.100737	2.750198	-0.761754
O	0.938210	3.020243	0.920150
H	0.959722	3.484503	1.760143
O	0.015108	-1.309473	1.203927
H	-0.920354	-0.938067	1.033816
H	0.004131	2.898231	0.683741
H	0.704285	-0.660249	0.778832
O	0.289261	-3.622474	0.275712
H	-0.361173	-4.309472	0.544648
O	1.783070	3.732285	-1.717640
H	2.704799	3.909628	-1.917807
O	-1.449537	2.137199	-0.409693
H	-0.869447	1.882515	-1.164329
O	-2.225781	-0.240401	0.699436
H	-2.864576	-0.135959	1.408104
H	-2.070078	0.644901	0.308101
O	0.501076	1.492575	-2.155800
H	1.036964	2.328821	-2.160814
H	0.419787	1.190901	-3.063860
O	1.597120	0.319131	0.159259
H	1.595610	1.173028	0.621961
H	1.340054	0.533970	-0.755490
H	1.693173	3.755466	-0.752655

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	0.959576
O1	H3	0.959674
H4	O9	1.031732
H5	O13	0.959896
H6	O17	0.961133
O7	H8	0.959994
O7	H11	0.971226
O9	H10	1.020769
O9	H12	1.037864
O13	H14	0.983543
O15	H28	0.969440
O15	H16	0.959740
O17	H18	0.985314
O19	H21	0.980381
O19	H20	0.959780
O22	H23	0.993231
O22	H24	0.960306
O25	H27	0.974169
O25	H26	0.971203

Total SCF energy

	Value	Units
Total Energy	-686.92783190	Eh
Nuclear Repulsion	572.46183208	Eh
Electronic Energy	-1259.38966398	Eh
One Electron Energy	-2075.26483127	Eh
Two Electron Energy	815.87516729	Eh
Potential Energy	-1369.66330423	Eh
Kinetic Energy	682.73547233	Eh
Virial Ratio	2.00614053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60607	-0.04475	-0.65082
y	0.07628	-0.84971	-0.77343
z	-0.06454	0.36417	0.29964
μ [Debye]			2.67981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9278319	Eh
Dispersion correction	-0.00941517	Eh
Final Single Point Energy	-686.86378813	Eh
Nuclear Repulsion	572.46183208	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF171_orca
O	-1.501177	-5.479108	1.008072
H	-1.426517	-6.040829	1.782463
H	-1.971536	-5.989753	0.345518
H	0.119825	-2.267639	0.835929
H	1.162259	-4.012468	0.360444
H	-2.100737	2.750198	-0.761754
O	0.938210	3.020243	0.920150
H	0.959722	3.484503	1.760143
O	0.015108	-1.309473	1.203927
H	-0.920354	-0.938067	1.033816
H	0.004131	2.898231	0.683741
H	0.704285	-0.660249	0.778832
O	0.289261	-3.622474	0.275712
H	-0.361173	-4.309472	0.544648
O	1.783070	3.732285	-1.717640
H	2.704799	3.909628	-1.917807
O	-1.449537	2.137199	-0.409693
H	-0.869447	1.882515	-1.164329
O	-2.225781	-0.240401	0.699436
H	-2.864576	-0.135959	1.408104
H	-2.070078	0.644901	0.308101
O	0.501076	1.492575	-2.155800
H	1.036964	2.328821	-2.160814
H	0.419787	1.190901	-3.063860
O	1.597120	0.319131	0.159259
H	1.595610	1.173028	0.621961
H	1.340054	0.533970	-0.755490
H	1.693173	3.755466	-0.752655

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	0.959576
O1	H3	0.959674
H4	O9	1.031732
H5	O13	0.959896
H6	O17	0.961133
O7	H8	0.959994
O7	H11	0.971226
O9	H10	1.020769
O9	H12	1.037864
O13	H14	0.983543
O15	H28	0.969440
O15	H16	0.959740
O17	H18	0.985314
O19	H21	0.980381
O19	H20	0.959780
O22	H23	0.993231
O22	H24	0.960306
O25	H27	0.974169
O25	H26	0.971203

Total SCF energy

	Value	Units
Total Energy	-686.92782852	Eh
Nuclear Repulsion	572.46183208	Eh
Electronic Energy	-1259.38966060	Eh
One Electron Energy	-2075.26462646	Eh
Two Electron Energy	815.87496586	Eh
Potential Energy	-1369.66309056	Eh
Kinetic Energy	682.73526204	Eh
Virial Ratio	2.00614084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60607	-0.04475	-0.65082
y	0.07628	-0.84970	-0.77342
z	-0.06454	0.36417	0.29963
μ [Debye]			2.67980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92782852	Eh
Dispersion correction	-0.00941517	Eh
Final Single Point Energy	-686.86378475	Eh
Nuclear Repulsion	572.46183208	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF171_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497552
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