/9H2O/9Agua-solo/basicity/gas CONF30

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.400524	-0.442879	-0.140416
H	-2.731965	0.486440	-0.282073
H	-3.171963	-1.014858	-0.094620
H	1.808992	0.979845	0.839367
H	2.151526	-2.549692	-1.509492
H	0.772161	-3.268405	2.197990
O	-2.965498	2.046871	-0.663570
H	-2.114827	2.433776	-0.910779
O	0.930209	1.432373	1.075829
H	0.214271	0.665997	1.497045
H	-3.399497	2.667733	-0.073912
H	0.566244	1.818637	0.241551
O	1.708811	-1.974841	-0.880119
H	0.967445	-1.548302	-1.353668
O	3.014263	0.175031	0.326539
H	2.720780	-0.646594	-0.109135
O	0.901598	-2.410057	1.790789
H	1.189492	-2.547047	0.875735
O	-0.571661	-0.251300	1.921864
H	-1.322304	-0.383497	1.308127
H	-0.079442	-1.112859	1.982496
O	-0.442970	-0.580275	-1.985020
H	-0.764938	-0.810841	-2.861206
H	-1.211776	-0.667155	-1.372811
O	-0.114713	2.118366	-1.305301
H	0.372033	2.720204	-1.875569
H	-0.130358	1.246733	-1.745449
H	3.682133	-0.062996	0.974602

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	0.961444
O1	H2	0.996772
H4	O9	1.016344
H5	O13	0.960500
H6	O17	0.958816
O7	H11	0.959959
O7	H8	0.966669
O9	H10	1.130187
O9	H12	0.988782
H10	O19	1.280466
O13	H14	0.977654
O15	H16	0.975198
O15	H28	0.960569
O17	H18	0.969006
O19	H20	0.978578
O19	H21	0.994102
O22	H23	0.961523
O22	H24	0.986616
O25	H27	0.976585
O25	H26	0.961424

Total SCF energy

	Value	Units
Total Energy	-686.93560303	Eh
Nuclear Repulsion	624.13140042	Eh
Electronic Energy	-1311.06700345	Eh
One Electron Energy	-2177.26941854	Eh
Two Electron Energy	866.20241509	Eh
Potential Energy	-1369.64965393	Eh
Kinetic Energy	682.71405090	Eh
Virial Ratio	2.00618349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50265	0.18233	-0.32032
y	-1.51550	0.47683	-1.03867
z	-2.12480	0.51893	-1.60587
μ [Debye]			4.92890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93560303	Eh
Dispersion correction	-0.01074681	Eh
Final Single Point Energy	-686.86737275	Eh
Nuclear Repulsion	624.13140042	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.400642	-0.443305	-0.140065
H	-2.730978	0.486655	-0.280491
H	-3.172700	-1.014504	-0.094858
H	1.808868	0.980608	0.839672
H	2.151333	-2.549752	-1.509920
H	0.772879	-3.268593	2.197611
O	-2.965547	2.046573	-0.663495
H	-2.114724	2.432506	-0.911755
O	0.929802	1.432410	1.076213
H	0.214435	0.665403	1.497811
H	-3.398594	2.668412	-0.074197
H	0.565539	1.818420	0.241950
O	1.709594	-1.974659	-0.880084
H	0.966669	-1.549254	-1.352300
O	3.013838	0.175185	0.326921
H	2.721572	-0.646345	-0.109593
O	0.900907	-2.410223	1.790098
H	1.190075	-2.547046	0.875452
O	-0.571883	-0.251448	1.921948
H	-1.322866	-0.382316	1.308363
H	-0.080489	-1.113556	1.981506
O	-0.442879	-0.580422	-1.984861
H	-0.764244	-0.811526	-2.861117
H	-1.212224	-0.666425	-1.373242
O	-0.114189	2.118939	-1.305315
H	0.372920	2.719816	-1.876235
H	-0.131578	1.247154	-1.745103
H	3.682629	-0.062297	0.973879

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	0.961450
O1	H2	0.996828
H4	O9	1.016284
H5	O13	0.960499
H6	O17	0.958779
O7	H11	0.959940
O7	H8	0.966684
O9	H10	1.130396
O9	H12	0.988780
H10	O19	1.280158
O13	H14	0.977699
O15	H16	0.975128
O15	H28	0.960330
O17	H18	0.968977
O19	H20	0.978564
O19	H21	0.994105
O22	H23	0.961514
O22	H24	0.986593
O25	H27	0.976588
O25	H26	0.961394

Total SCF energy

	Value	Units
Total Energy	-686.93560897	Eh
Nuclear Repulsion	624.12844965	Eh
Electronic Energy	-1311.06405862	Eh
One Electron Energy	-2177.26315754	Eh
Two Electron Energy	866.19909891	Eh
Potential Energy	-1369.65061409	Eh
Kinetic Energy	682.71500512	Eh
Virial Ratio	2.00618209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50132	0.18190	-0.31942
y	-1.51489	0.47626	-1.03863
z	-2.12677	0.51938	-1.60739
μ [Debye]			4.93167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93560897	Eh
Dispersion correction	-0.01074664	Eh
Final Single Point Energy	-686.86738273	Eh
Nuclear Repulsion	624.12844965	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.400819	-0.443022	-0.139583
H	-2.731536	0.486543	-0.281649
H	-3.172634	-1.014560	-0.094428
H	1.808572	0.980453	0.840058
H	2.151415	-2.549811	-1.509881
H	0.772568	-3.268765	2.197250
O	-2.965113	2.046767	-0.663553
H	-2.114181	2.432649	-0.911533
O	0.929549	1.432444	1.076245
H	0.213640	0.665472	1.497420
H	-3.398224	2.668556	-0.074251
H	0.565841	1.818655	0.241842
O	1.709355	-1.975052	-0.879965
H	0.967641	-1.548197	-1.352768
O	3.013748	0.175371	0.326690
H	2.721437	-0.646359	-0.109377
O	0.900673	-2.410345	1.789895
H	1.189826	-2.547029	0.875229
O	-0.571925	-0.251495	1.921990
H	-1.322818	-0.383013	1.308430
H	-0.080059	-1.113334	1.981879
O	-0.443166	-0.580464	-1.984646
H	-0.764773	-0.811772	-2.860759
H	-1.212064	-0.667205	-1.372585
O	-0.114554	2.118780	-1.305496
H	0.372581	2.720014	-1.876025
H	-0.130325	1.246847	-1.745012
H	3.682871	-0.061719	0.973378

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	0.961454
O1	H2	0.996819
H4	O9	1.016249
H5	O13	0.960499
H6	O17	0.958767
O7	H11	0.959939
O7	H8	0.966687
O9	H10	1.130557
O9	H12	0.988772
H10	O19	1.279922
O13	H14	0.977695
O15	H16	0.975110
O15	H28	0.960283
O17	H18	0.968972
O19	H20	0.978567
O19	H21	0.994125
O22	H23	0.961514
O22	H24	0.986583
O25	H27	0.976571
O25	H26	0.961398

Total SCF energy

	Value	Units
Total Energy	-686.93559934	Eh
Nuclear Repulsion	624.13704993	Eh
Electronic Energy	-1311.07264927	Eh
One Electron Energy	-2177.27985737	Eh
Two Electron Energy	866.20720810	Eh
Potential Energy	-1369.65034342	Eh
Kinetic Energy	682.71474408	Eh
Virial Ratio	2.00618246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49809	0.18161	-0.31648
y	-1.51472	0.47615	-1.03856
z	-2.12733	0.51951	-1.60782
μ [Debye]			4.93126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93559934	Eh
Dispersion correction	-0.0107469	Eh
Final Single Point Energy	-686.86736821	Eh
Nuclear Repulsion	624.13704993	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.400960	-0.442762	-0.139624
H	-2.731748	0.486852	-0.280967
H	-3.172803	-1.014223	-0.093980
H	1.808306	0.980469	0.840139
H	2.151579	-2.550028	-1.509741
H	0.772268	-3.268986	2.196734
O	-2.964406	2.046878	-0.663633
H	-2.113660	2.433124	-0.911677
O	0.929312	1.432365	1.076429
H	0.213243	0.665157	1.497521
H	-3.397901	2.668692	-0.074623
H	0.565667	1.818769	0.242126
O	1.709991	-1.974557	-0.880140
H	0.967127	-1.549303	-1.352517
O	3.014198	0.176183	0.326413
H	2.721473	-0.645506	-0.109482
O	0.900500	-2.410484	1.789559
H	1.189764	-2.546957	0.874868
O	-0.572002	-0.251742	1.921924
H	-1.322841	-0.383572	1.308305
H	-0.079908	-1.113461	1.982003
O	-0.443172	-0.580888	-1.984268
H	-0.764624	-0.811769	-2.860556
H	-1.212226	-0.667606	-1.372433
O	-0.114399	2.118355	-1.305514
H	0.372613	2.719824	-1.875934
H	-0.130795	1.246788	-1.745688
H	3.682933	-0.061204	0.973556

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	0.961453
O1	H2	0.996785
H4	O9	1.016205
H5	O13	0.960502
H6	O17	0.958781
O7	H11	0.959950
O7	H8	0.966685
O9	H10	1.130788
O9	H12	0.988740
H10	O19	1.279622
O13	H14	0.977665
O15	H16	0.975123
O15	H28	0.960392
O17	H18	0.968999
O19	H20	0.978604
O19	H21	0.994146
O22	H23	0.961519
O22	H24	0.986563
O25	H27	0.976551
O25	H26	0.961418

Total SCF energy

	Value	Units
Total Energy	-686.93559952	Eh
Nuclear Repulsion	624.14465214	Eh
Electronic Energy	-1311.08025166	Eh
One Electron Energy	-2177.29647061	Eh
Two Electron Energy	866.21621895	Eh
Potential Energy	-1369.65014660	Eh
Kinetic Energy	682.71454708	Eh
Virial Ratio	2.00618275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50148	0.18112	-0.32035
y	-1.51565	0.47589	-1.03976
z	-2.12622	0.51977	-1.60644
μ [Debye]			4.93161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93559952	Eh
Dispersion correction	-0.01074684	Eh
Final Single Point Energy	-686.86736668	Eh
Nuclear Repulsion	624.14465214	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.401281	-0.442636	-0.139140
H	-2.731653	0.487170	-0.280309
H	-3.173380	-1.013771	-0.093787
H	1.807919	0.981042	0.840112
H	2.152099	-2.549648	-1.509892
H	0.772455	-3.269327	2.196379
O	-2.963929	2.047036	-0.663797
H	-2.113018	2.432714	-0.912214
O	0.928781	1.432310	1.076737
H	0.213157	0.664414	1.498259
H	-3.396776	2.669215	-0.074694
H	0.564746	1.818562	0.242576
O	1.710058	-1.974888	-0.879960
H	0.967864	-1.548739	-1.352547
O	3.014099	0.176789	0.326267
H	2.721806	-0.645041	-0.109637
O	0.899793	-2.410805	1.788948
H	1.190116	-2.547162	0.874555
O	-0.572183	-0.252055	1.921977
H	-1.323421	-0.382922	1.308572
H	-0.080658	-1.114186	1.981212
O	-0.443302	-0.581456	-1.983877
H	-0.764638	-0.812696	-2.860110
H	-1.212535	-0.667428	-1.372198
O	-0.114360	2.118339	-1.305786
H	0.373286	2.719169	-1.876340
H	-0.131051	1.246524	-1.745442
H	3.683541	-0.060111	0.972933

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	0.961451
O1	H2	0.996802
H4	O9	1.016129
H5	O13	0.960502
H6	O17	0.958788
O7	H11	0.959951
O7	H8	0.966700
O9	H10	1.131133
O9	H12	0.988705
H10	O19	1.279145
O13	H14	0.977647
O15	H16	0.975116
O15	H28	0.960443
O17	H18	0.969018
O19	H20	0.978647
O19	H21	0.994171
O22	H23	0.961516
O22	H24	0.986540
O25	H27	0.976544
O25	H26	0.961419

Total SCF energy

	Value	Units
Total Energy	-686.93561005	Eh
Nuclear Repulsion	624.14563229	Eh
Electronic Energy	-1311.08124233	Eh
One Electron Energy	-2177.29828588	Eh
Two Electron Energy	866.21704354	Eh
Potential Energy	-1369.65017852	Eh
Kinetic Energy	682.71456848	Eh
Virial Ratio	2.00618273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49790	0.18064	-0.31727
y	-1.51381	0.47525	-1.03856
z	-2.12679	0.52018	-1.60661
μ [Debye]			4.92904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93561005	Eh
Dispersion correction	-0.01074688	Eh
Final Single Point Energy	-686.86737488	Eh
Nuclear Repulsion	624.14563229	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.401520	-0.442613	-0.138416
H	-2.731403	0.487221	-0.280921
H	-3.173827	-1.013505	-0.093551
H	1.807495	0.981126	0.841005
H	2.151991	-2.549754	-1.509932
H	0.772098	-3.269500	2.195632
O	-2.963562	2.047282	-0.663924
H	-2.112280	2.432240	-0.912261
O	0.928209	1.432233	1.077064
H	0.212067	0.664076	1.498125
H	-3.395984	2.669811	-0.074892
H	0.564897	1.818475	0.242617
O	1.710719	-1.974428	-0.879977
H	0.967534	-1.549157	-1.351858
O	3.013996	0.177430	0.326366
H	2.722639	-0.644380	-0.110126
O	0.899789	-2.410907	1.788494
H	1.189369	-2.547057	0.873838
O	-0.572357	-0.252365	1.922017
H	-1.323571	-0.383412	1.308613
H	-0.080459	-1.114349	1.981144
O	-0.443481	-0.581595	-1.983739
H	-0.765210	-0.813568	-2.859621
H	-1.212275	-0.667691	-1.371511
O	-0.114363	2.118501	-1.305986
H	0.373220	2.719110	-1.876801
H	-0.130361	1.246283	-1.744885
H	3.684167	-0.059093	0.972285

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	0.961451
O1	H2	0.996856
H4	O9	1.016054
H5	O13	0.960502
H6	O17	0.958774
O7	H11	0.959943
O7	H8	0.966719
O9	H10	1.131467
O9	H12	0.988676
H10	O19	1.278620
O13	H14	0.977676
O15	H16	0.975082
O15	H28	0.960356
O17	H18	0.969014
O19	H20	0.978652
O19	H21	0.994221
O22	H23	0.961504
O22	H24	0.986549
O25	H27	0.976551
O25	H26	0.961404

Total SCF energy

	Value	Units
Total Energy	-686.93560973	Eh
Nuclear Repulsion	624.14635073	Eh
Electronic Energy	-1311.08196046	Eh
One Electron Energy	-2177.29825908	Eh
Two Electron Energy	866.21629862	Eh
Potential Energy	-1369.65012790	Eh
Kinetic Energy	682.71451817	Eh
Virial Ratio	2.00618281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49727	0.17999	-0.31728
y	-1.51614	0.47457	-1.04157
z	-2.12816	0.52059	-1.60756
μ [Debye]			4.93514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93560973	Eh
Dispersion correction	-0.01074719	Eh
Final Single Point Energy	-686.86737248	Eh
Nuclear Repulsion	624.14635073	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.401516	-0.442589	-0.138407
H	-2.731244	0.487389	-0.280394
H	-3.173915	-1.013313	-0.092869
H	1.807468	0.981173	0.840933
H	2.152218	-2.549766	-1.509687
H	0.771712	-3.269792	2.195255
O	-2.963141	2.047275	-0.663864
H	-2.112022	2.432496	-0.912394
O	0.928164	1.432094	1.077139
H	0.211832	0.663765	1.498133
H	-3.395980	2.669953	-0.075299
H	0.564908	1.818545	0.242795
O	1.710535	-1.974597	-0.879875
H	0.967964	-1.548814	-1.352260
O	3.014270	0.177708	0.325911
H	2.722426	-0.644453	-0.109546
O	0.899139	-2.411085	1.788295
H	1.190028	-2.546896	0.873996
O	-0.572440	-0.252433	1.921927
H	-1.323491	-0.383730	1.308358
H	-0.080374	-1.114325	1.981421
O	-0.443598	-0.581859	-1.983553
H	-0.765229	-0.813194	-2.859642
H	-1.212517	-0.668228	-1.371541
O	-0.114254	2.118120	-1.306006
H	0.372949	2.719242	-1.876606
H	-0.130497	1.246266	-1.745602
H	3.684142	-0.058536	0.972182

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	0.961457
O1	H2	0.996865
H4	O9	1.016021
H5	O13	0.960503
H6	O17	0.958766
O7	H11	0.959941
O7	H8	0.966730
O9	H10	1.131679
O9	H12	0.988650
H10	O19	1.278320
O13	H14	0.977676
O15	H16	0.975061
O15	H28	0.960316
O17	H18	0.969022
O19	H20	0.978664
O19	H21	0.994247
O22	H23	0.961506
O22	H24	0.986537
O25	H27	0.976544
O25	H26	0.961405

Total SCF energy

	Value	Units
Total Energy	-686.93561165	Eh
Nuclear Repulsion	624.15692170	Eh
Electronic Energy	-1311.09253335	Eh
One Electron Energy	-2177.32071837	Eh
Two Electron Energy	866.22818501	Eh
Potential Energy	-1369.65026694	Eh
Kinetic Energy	682.71465528	Eh
Virial Ratio	2.00618261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49657	0.17926	-0.31732
y	-1.51381	0.47418	-1.03963
z	-2.12730	0.52083	-1.60647
μ [Debye]			4.93021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93561165	Eh
Dispersion correction	-0.01074721	Eh
Final Single Point Energy	-686.86737211	Eh
Nuclear Repulsion	624.1569217	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.401636	-0.442111	-0.137885
H	-2.731698	0.487653	-0.280314
H	-3.173838	-1.013103	-0.092305
H	1.807097	0.981719	0.840899
H	2.152554	-2.549687	-1.509527
H	0.771663	-3.269945	2.194798
O	-2.962500	2.047509	-0.664120
H	-2.111272	2.432452	-0.912750
O	0.927639	1.431973	1.077424
H	0.211576	0.662900	1.498763
H	-3.394970	2.670228	-0.075319
H	0.564097	1.818448	0.243262
O	1.710873	-1.974463	-0.879766
H	0.968126	-1.548983	-1.352106
O	3.014536	0.178588	0.325749
H	2.722805	-0.643468	-0.109965
O	0.898882	-2.411235	1.787759
H	1.189527	-2.546994	0.873357
O	-0.572548	-0.252821	1.921930
H	-1.324022	-0.383368	1.308623
H	-0.080829	-1.115009	1.980678
O	-0.443756	-0.582365	-1.983110
H	-0.765277	-0.813919	-2.859189
H	-1.212804	-0.668369	-1.371267
O	-0.114525	2.117877	-1.306376
H	0.373612	2.718716	-1.876495
H	-0.130398	1.245941	-1.745773
H	3.684633	-0.057747	0.971825

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	0.961460
O1	H2	0.996839
H4	O9	1.015933
H5	O13	0.960502
H6	O17	0.958774
O7	H11	0.959946
O7	H8	0.966740
O9	H10	1.132142
O9	H12	0.988611
H10	O19	1.277680
O13	H14	0.977656
O15	H16	0.975054
O15	H28	0.960364
O17	H18	0.969039
O19	H20	0.978724
O19	H21	0.994287
O22	H23	0.961513
O22	H24	0.986501
O25	H27	0.976521
O25	H26	0.961416

Total SCF energy

	Value	Units
Total Energy	-686.93561510	Eh
Nuclear Repulsion	624.16763914	Eh
Electronic Energy	-1311.10325424	Eh
One Electron Energy	-2177.34235639	Eh
Two Electron Energy	866.23910215	Eh
Potential Energy	-1369.65019567	Eh
Kinetic Energy	682.71458057	Eh
Virial Ratio	2.00618272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49606	0.17850	-0.31756
y	-1.51463	0.47329	-1.04134
z	-2.12740	0.52137	-1.60603
μ [Debye]			4.93171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9356151	Eh
Dispersion correction	-0.01074744	Eh
Final Single Point Energy	-686.86737009	Eh
Nuclear Repulsion	624.16763914	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.402072	-0.441821	-0.137016
H	-2.731293	0.488280	-0.279332
H	-3.174768	-1.012160	-0.091730
H	1.806254	0.981876	0.841981
H	2.152973	-2.549445	-1.509561
H	0.771058	-3.270608	2.193484
O	-2.961417	2.047749	-0.664415
H	-2.109941	2.431933	-0.913441
O	0.926669	1.431693	1.078138
H	0.209922	0.661825	1.499062
H	-3.393370	2.671130	-0.075934
H	0.563847	1.818393	0.243870
O	1.711405	-1.974334	-0.879621
H	0.968421	-1.548980	-1.351685
O	3.014670	0.179952	0.325434
H	2.723652	-0.642403	-0.110118
O	0.897752	-2.411662	1.786773
H	1.189848	-2.546741	0.872690
O	-0.572985	-0.253460	1.921877
H	-1.324536	-0.383993	1.308539
H	-0.080932	-1.115579	1.980342
O	-0.443992	-0.583058	-1.982694
H	-0.765949	-0.815333	-2.858422
H	-1.212694	-0.668685	-1.370406
O	-0.114332	2.117775	-1.306710
H	0.373846	2.718061	-1.877371
H	-0.130557	1.245541	-1.745458
H	3.686074	-0.055524	0.970531

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	0.961455
O1	H2	0.996859
H4	O9	1.015763
H5	O13	0.960500
H6	O17	0.958777
O7	H11	0.959946
O7	H8	0.966759
O9	H10	1.132961
O9	H12	0.988524
H10	O19	1.276504
O13	H14	0.977648
O15	H16	0.975020
O15	H28	0.960407
O17	H18	0.969079
O19	H20	0.978801
O19	H21	0.994376
O22	H23	0.961513
O22	H24	0.986474
O25	H27	0.976502
O25	H26	0.961413

Total SCF energy

	Value	Units
Total Energy	-686.93562424	Eh
Nuclear Repulsion	624.17787092	Eh
Electronic Energy	-1311.11349517	Eh
One Electron Energy	-2177.36242578	Eh
Two Electron Energy	866.24893061	Eh
Potential Energy	-1369.65025479	Eh
Kinetic Energy	682.71463054	Eh
Virial Ratio	2.00618266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49280	0.17706	-0.31574
y	-1.51432	0.47179	-1.04253
z	-2.12780	0.52221	-1.60559
μ [Debye]			4.93167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93562424	Eh
Dispersion correction	-0.01074786	Eh
Final Single Point Energy	-686.86737347	Eh
Nuclear Repulsion	624.17787092	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF30_orca
O	-2.402072	-0.441821	-0.137016
H	-2.731293	0.488280	-0.279332
H	-3.174768	-1.012160	-0.091730
H	1.806254	0.981876	0.841981
H	2.152973	-2.549445	-1.509561
H	0.771058	-3.270608	2.193484
O	-2.961417	2.047749	-0.664415
H	-2.109941	2.431933	-0.913441
O	0.926669	1.431693	1.078138
H	0.209922	0.661825	1.499062
H	-3.393370	2.671130	-0.075934
H	0.563847	1.818393	0.243870
O	1.711405	-1.974334	-0.879621
H	0.968421	-1.548980	-1.351685
O	3.014670	0.179952	0.325434
H	2.723652	-0.642403	-0.110118
O	0.897752	-2.411662	1.786773
H	1.189848	-2.546741	0.872690
O	-0.572985	-0.253460	1.921877
H	-1.324536	-0.383993	1.308539
H	-0.080932	-1.115579	1.980342
O	-0.443992	-0.583058	-1.982694
H	-0.765949	-0.815333	-2.858422
H	-1.212694	-0.668685	-1.370406
O	-0.114332	2.117775	-1.306710
H	0.373846	2.718061	-1.877371
H	-0.130557	1.245541	-1.745458
H	3.686074	-0.055524	0.970531

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	0.961455
O1	H2	0.996859
H4	O9	1.015763
H5	O13	0.960500
H6	O17	0.958777
O7	H11	0.959946
O7	H8	0.966759
O9	H10	1.132961
O9	H12	0.988524
H10	O19	1.276504
O13	H14	0.977648
O15	H16	0.975020
O15	H28	0.960407
O17	H18	0.969079
O19	H20	0.978801
O19	H21	0.994376
O22	H23	0.961513
O22	H24	0.986474
O25	H27	0.976502
O25	H26	0.961413

Total SCF energy

	Value	Units
Total Energy	-686.93562143	Eh
Nuclear Repulsion	624.17787092	Eh
Electronic Energy	-1311.11349235	Eh
One Electron Energy	-2177.36226175	Eh
Two Electron Energy	866.24876940	Eh
Potential Energy	-1369.65005571	Eh
Kinetic Energy	682.71443428	Eh
Virial Ratio	2.00618295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49280	0.17669	-0.31611
y	-1.51432	0.47152	-1.04280
z	-2.12780	0.52233	-1.60547
μ [Debye]			4.93192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93562143	Eh
Dispersion correction	-0.01074786	Eh
Final Single Point Energy	-686.86737065	Eh
Nuclear Repulsion	624.17787092	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497590
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