/9H2O/9Agua-solo/basicity/gas CONF1

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.370970	-1.316338	-0.599713
H	-2.602662	-0.411047	-0.307497
H	-3.186449	-1.750921	-0.861103
H	2.131505	1.185060	0.592850
H	0.999871	-2.138167	0.133572
H	-1.238427	-1.960011	0.552306
O	-2.458037	1.277695	0.293337
H	-1.824628	1.728086	-0.297718
O	1.324347	1.786347	0.828368
H	0.661627	1.280689	1.458005
H	-3.214853	1.860377	0.392859
H	0.811784	1.992641	-0.012353
O	1.692907	-1.948339	-0.530980
H	2.044424	-2.792349	-0.826212
O	3.152780	0.237481	0.139780
H	2.793663	-0.646816	-0.079802
O	-0.473681	-2.079382	1.159517
H	-0.689713	-2.807867	1.748272
O	-0.379523	0.557501	2.168486
H	-1.238877	0.873707	1.848314
H	-0.367694	-0.400514	1.989003
O	-0.097354	-0.378626	-2.233551
H	-0.913799	-0.835688	-1.991268
H	0.620571	-0.919178	-1.870638
O	-0.234678	1.997189	-1.235165
H	-0.137863	2.692185	-1.893552
H	-0.140924	1.114689	-1.708651
H	3.982581	0.133177	0.611858

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	0.979093
O1	H3	0.960309
H4	O9	1.033692
H5	O13	0.978756
H6	O17	0.983764
O7	H11	0.960309
O7	H8	0.976425
O9	H10	1.044668
O9	H12	1.006027
O13	H14	0.960770
O15	H28	0.960368
O15	H16	0.979368
O17	H18	0.961245
O19	H21	0.974755
O19	H20	0.970044
O22	H24	0.969185
O22	H23	0.966535
O25	H27	1.005875
O25	H26	0.962219

Total SCF energy

	Value	Units
Total Energy	-686.94409782	Eh
Nuclear Repulsion	634.91402110	Eh
Electronic Energy	-1321.85811892	Eh
One Electron Energy	-2198.46916516	Eh
Two Electron Energy	876.61104624	Eh
Potential Energy	-1369.62109294	Eh
Kinetic Energy	682.67699512	Eh
Virial Ratio	2.00625054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52105	0.64404	-0.87701
y	-1.72379	0.63111	-1.09268
z	-0.41428	0.34033	-0.07395
μ [Debye]			3.56629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94409782	Eh
Dispersion correction	-0.01114682	Eh
Final Single Point Energy	-686.87247573	Eh
Nuclear Repulsion	634.9140211	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.370271	-1.314211	-0.598905
H	-2.603201	-0.411409	-0.300387
H	-3.185874	-1.752013	-0.855567
H	2.130401	1.185137	0.592893
H	1.000099	-2.139501	0.132366
H	-1.240514	-1.956267	0.554917
O	-2.457874	1.278688	0.290503
H	-1.826065	1.726944	-0.303563
O	1.324193	1.787496	0.828973
H	0.661568	1.280911	1.458513
H	-3.214855	1.861779	0.391876
H	0.812083	1.993628	-0.011888
O	1.692899	-1.948871	-0.532158
H	2.045950	-2.791779	-0.828468
O	3.151152	0.236652	0.140766
H	2.790695	-0.646832	-0.080048
O	-0.471666	-2.080884	1.155983
H	-0.686805	-2.807626	1.747278
O	-0.378458	0.556000	2.169333
H	-1.238521	0.871250	1.850246
H	-0.366101	-0.401500	1.985986
O	-0.095365	-0.377116	-2.233715
H	-0.912301	-0.834419	-1.992436
H	0.621536	-0.917736	-1.869088
O	-0.232716	1.997279	-1.236781
H	-0.137339	2.692235	-1.895220
H	-0.144529	1.113501	-1.710255
H	3.977771	0.130283	0.617095

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	0.978990
O1	H3	0.960601
H4	O9	1.033703
H5	O13	0.978726
H6	O17	0.983838
O7	H11	0.960881
O7	H8	0.976233
O9	H10	1.044998
O9	H12	1.005880
O13	H14	0.960697
O15	H28	0.959949
O15	H16	0.979404
O17	H18	0.961285
O19	H21	0.974974
O19	H20	0.970004
O22	H24	0.969108
O22	H23	0.966812
O25	H27	1.006488
O25	H26	0.962082

Total SCF energy

	Value	Units
Total Energy	-686.94410975	Eh
Nuclear Repulsion	634.96104614	Eh
Electronic Energy	-1321.90515589	Eh
One Electron Energy	-2198.56009852	Eh
Two Electron Energy	876.65494263	Eh
Potential Energy	-1369.62055963	Eh
Kinetic Energy	682.67644987	Eh
Virial Ratio	2.00625137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53679	0.64591	-0.89088
y	-1.72763	0.62934	-1.09829
z	-0.39870	0.33806	-0.06063
μ [Debye]			3.59787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94410975	Eh
Dispersion correction	-0.01114923	Eh
Final Single Point Energy	-686.87249843	Eh
Nuclear Repulsion	634.96104614	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.371266	-1.311971	-0.588161
H	-2.603281	-0.406413	-0.298002
H	-3.186405	-1.754453	-0.839738
H	2.126689	1.186587	0.591964
H	0.997684	-2.143026	0.127363
H	-1.236208	-1.956467	0.550590
O	-2.459584	1.279959	0.284898
H	-1.826591	1.726441	-0.308749
O	1.322591	1.791562	0.829328
H	0.660990	1.283285	1.459323
H	-3.216098	1.864506	0.388935
H	0.810801	1.996670	-0.011723
O	1.692041	-1.949405	-0.534857
H	2.048768	-2.789316	-0.834932
O	3.145772	0.234281	0.144283
H	2.782574	-0.647399	-0.079932
O	-0.467262	-2.080530	1.151885
H	-0.679074	-2.807066	1.744667
O	-0.375168	0.553652	2.172045
H	-1.236557	0.866801	1.854942
H	-0.361256	-0.402758	1.981066
O	-0.092833	-0.373926	-2.234434
H	-0.910952	-0.830495	-1.994118
H	0.621890	-0.916383	-1.868104
O	-0.231592	1.995690	-1.241127
H	-0.136599	2.689959	-1.899994
H	-0.138170	1.108866	-1.710751
H	3.964886	0.123078	0.631371

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	0.978805
O1	H3	0.961006
H4	O9	1.033881
H5	O13	0.978854
H6	O17	0.983984
O7	H11	0.961682
O7	H8	0.975932
O9	H10	1.045445
O9	H12	1.005666
O13	H14	0.960599
O15	H28	0.959463
O15	H16	0.979564
O17	H18	0.961306
O19	H21	0.975390
O19	H20	0.969849
O22	H24	0.969168
O22	H23	0.967226
O25	H27	1.007835
O25	H26	0.961841

Total SCF energy

	Value	Units
Total Energy	-686.94408936	Eh
Nuclear Repulsion	635.09699725	Eh
Electronic Energy	-1322.04108661	Eh
One Electron Energy	-2198.81944927	Eh
Two Electron Energy	876.77836266	Eh
Potential Energy	-1369.61812635	Eh
Kinetic Energy	682.67403699	Eh
Virial Ratio	2.00625489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53894	0.64422	-0.89472
y	-1.73855	0.62596	-1.11259
z	-0.39851	0.33826	-0.06026
μ [Debye]			3.63221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94408936	Eh
Dispersion correction	-0.011156	Eh
Final Single Point Energy	-686.87251577	Eh
Nuclear Repulsion	635.09699725	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.370566	-1.311802	-0.585211
H	-2.602016	-0.405303	-0.296196
H	-3.185988	-1.754580	-0.834173
H	2.125207	1.186699	0.592550
H	0.997820	-2.143377	0.125615
H	-1.235828	-1.954414	0.551003
O	-2.459678	1.280131	0.283348
H	-1.825061	1.727655	-0.307980
O	1.321706	1.793047	0.828988
H	0.660045	1.285551	1.459144
H	-3.216256	1.864044	0.385604
H	0.810391	1.997536	-0.012551
O	1.690712	-1.948931	-0.538219
H	2.049343	-2.788117	-0.838094
O	3.143185	0.232717	0.146411
H	2.779253	-0.648528	-0.079005
O	-0.464752	-2.080094	1.149803
H	-0.675676	-2.806199	1.743318
O	-0.373660	0.552581	2.171980
H	-1.235778	0.866019	1.857388
H	-0.359747	-0.403656	1.980130
O	-0.092486	-0.373752	-2.234249
H	-0.910439	-0.830997	-1.995675
H	0.622466	-0.916703	-1.868628
O	-0.231469	1.994908	-1.242107
H	-0.136338	2.689406	-1.900782
H	-0.138449	1.108109	-1.712395
H	3.959812	0.119820	0.637937

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	0.979203
O1	H3	0.960702
H4	O9	1.034009
H5	O13	0.979073
H6	O17	0.984335
O7	H11	0.961156
O7	H8	0.976056
O9	H10	1.045200
O9	H12	1.005707
O13	H14	0.960611
O15	H28	0.959804
O15	H16	0.979720
O17	H18	0.961237
O19	H21	0.975392
O19	H20	0.969773
O22	H24	0.969346
O22	H23	0.966973
O25	H27	1.008085
O25	H26	0.961889

Total SCF energy

	Value	Units
Total Energy	-686.94412364	Eh
Nuclear Repulsion	635.24153583	Eh
Electronic Energy	-1322.18565947	Eh
One Electron Energy	-2199.10938747	Eh
Two Electron Energy	876.92372800	Eh
Potential Energy	-1369.61968289	Eh
Kinetic Energy	682.67555925	Eh
Virial Ratio	2.00625270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53973	0.64408	-0.89565
y	-1.73721	0.62441	-1.11280
z	-0.39057	0.33619	-0.05437
μ [Debye]			3.63350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94412364	Eh
Dispersion correction	-0.01116026	Eh
Final Single Point Energy	-686.87252386	Eh
Nuclear Repulsion	635.24153583	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.367928	-1.311503	-0.576219
H	-2.596460	-0.402465	-0.289058
H	-3.185507	-1.753527	-0.816799
H	2.122539	1.189256	0.592832
H	0.994541	-2.143652	0.115783
H	-1.231194	-1.949130	0.549497
O	-2.457384	1.281152	0.281866
H	-1.823396	1.726166	-0.312741
O	1.319061	1.796810	0.827866
H	0.659339	1.287753	1.457186
H	-3.216130	1.861961	0.374552
H	0.808041	1.999515	-0.014588
O	1.688445	-1.947087	-0.547379
H	2.049560	-2.784913	-0.848240
O	3.136438	0.228299	0.155048
H	2.770636	-0.651033	-0.077022
O	-0.457473	-2.076736	1.146234
H	-0.667094	-2.803941	1.738589
O	-0.370263	0.550917	2.172577
H	-1.234410	0.865728	1.866014
H	-0.356282	-0.404982	1.979403
O	-0.091500	-0.374199	-2.234613
H	-0.909450	-0.832454	-2.001026
H	0.623698	-0.917819	-1.869139
O	-0.231529	1.993655	-1.243661
H	-0.135797	2.687944	-1.902736
H	-0.140521	1.106832	-1.715444
H	3.945658	0.109351	0.658921

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	0.980326
O1	H3	0.960052
H4	O9	1.034379
H5	O13	0.979757
H6	O17	0.985405
O7	H11	0.960013
O7	H8	0.976492
O9	H10	1.044230
O9	H12	1.005962
O13	H14	0.960663
O15	H28	0.960663
O15	H16	0.980251
O17	H18	0.961068
O19	H20	0.969452
O19	H21	0.975323
O22	H24	0.969846
O22	H23	0.966231
O25	H27	1.008621
O25	H26	0.962072

Total SCF energy

	Value	Units
Total Energy	-686.94422889	Eh
Nuclear Repulsion	635.65929562	Eh
Electronic Energy	-1322.60352452	Eh
One Electron Energy	-2199.93994419	Eh
Two Electron Energy	877.33641968	Eh
Potential Energy	-1369.62122260	Eh
Kinetic Energy	682.67699371	Eh
Virial Ratio	2.00625074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55237	0.64537	-0.90700
y	-1.74355	0.62423	-1.11932
z	-0.39328	0.33444	-0.05884
μ [Debye]			3.66494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94422889	Eh
Dispersion correction	-0.01117397	Eh
Final Single Point Energy	-686.87252924	Eh
Nuclear Repulsion	635.65929562	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.367236	-1.311639	-0.575569
H	-2.594933	-0.402780	-0.287588
H	-3.186009	-1.753721	-0.812975
H	2.121428	1.188109	0.594020
H	0.995304	-2.142208	0.115187
H	-1.230786	-1.947825	0.549718
O	-2.457536	1.280501	0.280732
H	-1.821446	1.726254	-0.311017
O	1.318565	1.797248	0.827385
H	0.658548	1.289927	1.457688
H	-3.216636	1.861724	0.371807
H	0.807413	1.998715	-0.015419
O	1.687642	-1.946341	-0.549829
H	2.048481	-2.784509	-0.850070
O	3.135780	0.227596	0.157149
H	2.769850	-0.651096	-0.077249
O	-0.456241	-2.076197	1.145330
H	-0.665655	-2.803947	1.737221
O	-0.369991	0.551166	2.173523
H	-1.234376	0.866016	1.867992
H	-0.355017	-0.404456	1.978824
O	-0.091607	-0.374681	-2.236170
H	-0.909896	-0.832594	-2.002869
H	0.623266	-0.918138	-1.869907
O	-0.232195	1.993552	-1.244111
H	-0.136067	2.687349	-1.903649
H	-0.138599	1.106640	-1.714858
H	3.943564	0.107254	0.662362

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	0.980206
O1	H3	0.960306
H4	O9	1.034456
H5	O13	0.979766
H6	O17	0.985471
O7	H11	0.960389
O7	H8	0.976459
O9	H10	1.044164
O9	H12	1.006074
O13	H14	0.960664
O15	H28	0.960332
O15	H16	0.980279
O17	H18	0.961150
O19	H20	0.969351
O19	H21	0.975369
O22	H24	0.969813
O22	H23	0.966287
O25	H27	1.008452
O25	H26	0.962073

Total SCF energy

	Value	Units
Total Energy	-686.94424402	Eh
Nuclear Repulsion	635.68410727	Eh
Electronic Energy	-1322.62835129	Eh
One Electron Energy	-2199.98534749	Eh
Two Electron Energy	877.35699620	Eh
Potential Energy	-1369.62133975	Eh
Kinetic Energy	682.67709573	Eh
Virial Ratio	2.00625061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55062	0.64579	-0.90483
y	-1.74327	0.62498	-1.11829
z	-0.38488	0.33279	-0.05209
μ [Debye]			3.65878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94424402	Eh
Dispersion correction	-0.01117566	Eh
Final Single Point Energy	-686.87253424	Eh
Nuclear Repulsion	635.68410727	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.367230	-1.312203	-0.574340
H	-2.593372	-0.402163	-0.290380
H	-3.187241	-1.754273	-0.809332
H	2.121392	1.186566	0.594402
H	0.996240	-2.140507	0.114990
H	-1.229615	-1.947892	0.549327
O	-2.457294	1.279555	0.280167
H	-1.819759	1.725217	-0.309875
O	1.318915	1.796562	0.826920
H	0.658884	1.290812	1.458708
H	-3.217484	1.861108	0.369212
H	0.806839	1.997673	-0.015510
O	1.687180	-1.945145	-0.551336
H	2.046344	-2.783813	-0.852258
O	3.136963	0.226925	0.159731
H	2.771031	-0.650846	-0.077214
O	-0.455434	-2.074974	1.145273
H	-0.664197	-2.803920	1.736217
O	-0.370357	0.552639	2.176172
H	-1.234733	0.867633	1.871088
H	-0.355262	-0.402773	1.980264
O	-0.091575	-0.375437	-2.238963
H	-0.910538	-0.833228	-2.006355
H	0.622387	-0.918798	-1.871319
O	-0.232039	1.993443	-1.244265
H	-0.137059	2.687406	-1.903723
H	-0.140738	1.107113	-1.715377
H	3.943362	0.105248	0.665421

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	0.979768
O1	H3	0.960763
H4	O9	1.034470
H5	O13	0.979569
H6	O17	0.985220
O7	H11	0.961260
O7	H8	0.976327
O9	H10	1.044308
O9	H12	1.006159
O13	H14	0.960686
O15	H28	0.959587
O15	H16	0.980067
O17	H18	0.961332
O19	H20	0.969249
O19	H21	0.975408
O22	H24	0.969611
O22	H23	0.966633
O25	H27	1.007900
O25	H26	0.962024

Total SCF energy

	Value	Units
Total Energy	-686.94421322	Eh
Nuclear Repulsion	635.60402659	Eh
Electronic Energy	-1322.54823981	Eh
One Electron Energy	-2199.82370012	Eh
Two Electron Energy	877.27546031	Eh
Potential Energy	-1369.62148934	Eh
Kinetic Energy	682.67727613	Eh
Virial Ratio	2.00625030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55564	0.64927	-0.90637
y	-1.74367	0.62785	-1.11582
z	-0.38725	0.33358	-0.05367
μ [Debye]			3.65652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94421322	Eh
Dispersion correction	-0.01117265	Eh
Final Single Point Energy	-686.87253601	Eh
Nuclear Repulsion	635.60402659	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.367021	-1.311994	-0.573912
H	-2.593332	-0.402856	-0.287219
H	-3.187362	-1.754659	-0.806443
H	2.121776	1.186843	0.593920
H	0.995201	-2.140213	0.112255
H	-1.228636	-1.946482	0.549373
O	-2.457226	1.279774	0.279365
H	-1.820489	1.724833	-0.311912
O	1.318831	1.796322	0.826474
H	0.659482	1.290333	1.458612
H	-3.217980	1.860587	0.367409
H	0.806479	1.997273	-0.015814
O	1.687237	-1.944401	-0.552818
H	2.046024	-2.782914	-0.854639
O	3.137373	0.226285	0.161961
H	2.771138	-0.650754	-0.077053
O	-0.454102	-2.073937	1.144932
H	-0.662580	-2.803157	1.735599
O	-0.370154	0.553407	2.177841
H	-1.234910	0.868306	1.873817
H	-0.355614	-0.401964	1.981812
O	-0.092145	-0.375572	-2.240845
H	-0.911071	-0.833726	-2.009091
H	0.621528	-0.919222	-1.872904
O	-0.232496	1.992782	-1.244510
H	-0.137595	2.687145	-1.903556
H	-0.138730	1.106849	-1.715567
H	3.941961	0.103068	0.670503

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	0.979766
O1	H3	0.960720
H4	O9	1.034537
H5	O13	0.979581
H6	O17	0.985311
O7	H11	0.961167
O7	H8	0.976279
O9	H10	1.044205
O9	H12	1.006149
O13	H14	0.960691
O15	H28	0.959770
O15	H16	0.980027
O17	H18	0.961308
O19	H21	0.975383
O19	H20	0.969224
O22	H24	0.969673
O22	H23	0.966569
O25	H27	1.007752
O25	H26	0.962023

Total SCF energy

	Value	Units
Total Energy	-686.94419199	Eh
Nuclear Repulsion	635.56979684	Eh
Electronic Energy	-1322.51398883	Eh
One Electron Energy	-2199.75595709	Eh
Two Electron Energy	877.24196826	Eh
Potential Energy	-1369.62179646	Eh
Kinetic Energy	682.67760447	Eh
Virial Ratio	2.00624978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55867	0.65073	-0.90794
y	-1.74700	0.62946	-1.11754
z	-0.38506	0.33347	-0.05159
μ [Debye]			3.66222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94419199	Eh
Dispersion correction	-0.01117082	Eh
Final Single Point Energy	-686.87253796	Eh
Nuclear Repulsion	635.56979684	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF1_orca
O	-2.367021	-1.311994	-0.573912
H	-2.593332	-0.402856	-0.287219
H	-3.187362	-1.754659	-0.806443
H	2.121776	1.186843	0.593920
H	0.995201	-2.140213	0.112255
H	-1.228636	-1.946482	0.549373
O	-2.457226	1.279774	0.279365
H	-1.820489	1.724833	-0.311912
O	1.318831	1.796322	0.826474
H	0.659482	1.290333	1.458612
H	-3.217980	1.860587	0.367409
H	0.806479	1.997273	-0.015814
O	1.687237	-1.944401	-0.552818
H	2.046024	-2.782914	-0.854639
O	3.137373	0.226285	0.161961
H	2.771138	-0.650754	-0.077053
O	-0.454102	-2.073937	1.144932
H	-0.662580	-2.803157	1.735599
O	-0.370154	0.553407	2.177841
H	-1.234910	0.868306	1.873817
H	-0.355614	-0.401964	1.981812
O	-0.092145	-0.375572	-2.240845
H	-0.911071	-0.833726	-2.009091
H	0.621528	-0.919222	-1.872904
O	-0.232496	1.992782	-1.244510
H	-0.137595	2.687145	-1.903556
H	-0.138730	1.106849	-1.715567
H	3.941961	0.103068	0.670503

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	0.979766
O1	H3	0.960720
H4	O9	1.034537
H5	O13	0.979581
H6	O17	0.985311
O7	H11	0.961167
O7	H8	0.976279
O9	H10	1.044205
O9	H12	1.006149
O13	H14	0.960691
O15	H28	0.959770
O15	H16	0.980027
O17	H18	0.961308
O19	H21	0.975383
O19	H20	0.969224
O22	H24	0.969673
O22	H23	0.966569
O25	H27	1.007752
O25	H26	0.962023

Total SCF energy

	Value	Units
Total Energy	-686.94419067	Eh
Nuclear Repulsion	635.56979684	Eh
Electronic Energy	-1322.51398750	Eh
One Electron Energy	-2199.75588410	Eh
Two Electron Energy	877.24189660	Eh
Potential Energy	-1369.62171523	Eh
Kinetic Energy	682.67752456	Eh
Virial Ratio	2.00624990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55867	0.65076	-0.90791
y	-1.74700	0.62948	-1.11752
z	-0.38506	0.33346	-0.05160
μ [Debye]			3.66214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94419067	Eh
Dispersion correction	-0.01117082	Eh
Final Single Point Energy	-686.87253663	Eh
Nuclear Repulsion	635.56979684	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497463
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 )

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