/9H2O/9Agua-solo/basicity/gas CONF83

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.643289	-0.468934	-0.851064
H	-2.950417	0.437388	-0.976167
H	-1.964659	-0.608924	-1.532002
H	-0.397574	0.348924	1.442883
H	1.596631	-2.223720	0.061028
H	3.375255	-2.806918	1.802347
O	-2.783190	2.539576	-1.355063
H	-3.196377	3.132504	-0.721391
O	0.197940	1.161889	1.345048
H	1.156224	0.925179	1.574570
H	-3.091204	2.829310	-2.218601
H	0.124695	1.518521	0.334977
O	0.730606	-2.222829	-0.365374
H	0.078509	-2.125634	0.340550
O	-1.302880	-0.916974	1.317518
H	-1.915772	-0.770891	0.535088
O	3.306251	-2.100691	1.152288
H	4.079812	-2.187045	0.587273
O	2.614967	0.536429	1.845137
H	3.097547	0.909851	2.585787
H	2.932087	-0.369965	1.697067
O	-0.134558	-0.526874	-2.185217
H	0.099850	-0.772007	-3.083746
H	0.289130	-1.188736	-1.579683
O	-0.016668	1.883157	-0.986118
H	-0.890212	2.274080	-1.156870
H	0.040850	1.077676	-1.550711
H	-1.843932	-1.196200	2.061081

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	0.965090
O1	H3	0.971500
H4	O9	1.012482
H5	O13	0.965308
H6	O17	0.962338
O7	H11	0.961518
O7	H8	0.961159
O9	H10	1.013420
O9	H12	1.073683
O13	H14	0.965922
O15	H16	1.004576
O15	H28	0.961036
O17	H18	0.961819
O19	H21	0.971617
O19	H20	0.959630
O22	H23	0.960412
O22	H24	0.992091
O25	H26	0.972140
O25	H27	0.985329

Total SCF energy

	Value	Units
Total Energy	-686.92887660	Eh
Nuclear Repulsion	606.79056017	Eh
Electronic Energy	-1293.71943677	Eh
One Electron Energy	-2143.27266614	Eh
Two Electron Energy	849.55322936	Eh
Potential Energy	-1369.64182187	Eh
Kinetic Energy	682.71294527	Eh
Virial Ratio	2.00617526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56706	0.26655	0.83362
y	-0.45770	0.47371	0.01601
z	0.31300	0.39229	0.70529
μ [Debye]			2.77581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9288766	Eh
Dispersion correction	-0.01029531	Eh
Final Single Point Energy	-686.86405267	Eh
Nuclear Repulsion	606.79056017	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.643990	-0.467966	-0.850003
H	-2.949247	0.438677	-0.975253
H	-1.966725	-0.609233	-1.531660
H	-0.398102	0.347584	1.441550
H	1.597593	-2.218312	0.059031
H	3.378829	-2.808344	1.799057
O	-2.782620	2.538694	-1.356067
H	-3.193426	3.133032	-0.721831
O	0.197490	1.160614	1.344121
H	1.155338	0.923583	1.574860
H	-3.088538	2.831321	-2.219126
H	0.125511	1.516343	0.333458
O	0.730035	-2.222924	-0.363380
H	0.079793	-2.123882	0.343852
O	-1.304679	-0.917683	1.317811
H	-1.916944	-0.770059	0.535413
O	3.309567	-2.099714	1.152718
H	4.083430	-2.183953	0.587548
O	2.614357	0.535173	1.847334
H	3.094962	0.906854	2.589458
H	2.934452	-0.369916	1.696672
O	-0.133629	-0.528034	-2.186726
H	0.100264	-0.772675	-3.085166
H	0.285216	-1.193463	-1.581883
O	-0.019034	1.883000	-0.985905
H	-0.893193	2.273274	-1.156523
H	0.039803	1.078288	-1.551102
H	-1.846895	-1.192130	2.062376

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	0.964817
O1	H3	0.971237
H4	O9	1.012541
H5	O13	0.964940
H6	O17	0.961617
O7	H11	0.961295
O7	H8	0.961382
O9	H10	1.013359
O9	H12	1.073855
O13	H14	0.965816
O15	H16	1.004394
O15	H28	0.961091
O17	H18	0.961965
O19	H21	0.971775
O19	H20	0.959102
O22	H23	0.960078
O22	H24	0.991999
O25	H26	0.972408
O25	H27	0.985125

Total SCF energy

	Value	Units
Total Energy	-686.92886491	Eh
Nuclear Repulsion	606.76327636	Eh
Electronic Energy	-1293.69214127	Eh
One Electron Energy	-2143.21214164	Eh
Two Electron Energy	849.52000037	Eh
Potential Energy	-1369.64579242	Eh
Kinetic Energy	682.71692750	Eh
Virial Ratio	2.00616938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57139	0.26111	0.83251
y	-0.44846	0.47467	0.02622
z	0.30593	0.39179	0.69772
μ [Debye]			2.76176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92886491	Eh
Dispersion correction	-0.01029555	Eh
Final Single Point Energy	-686.8640588	Eh
Nuclear Repulsion	606.76327636	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.646118	-0.466116	-0.847986
H	-2.949093	0.441050	-0.973929
H	-1.972164	-0.610186	-1.531940
H	-0.398481	0.345721	1.440681
H	1.597710	-2.214667	0.057555
H	3.384403	-2.809010	1.792339
O	-2.778749	2.540383	-1.357414
H	-3.189304	3.134564	-0.722670
O	0.196814	1.158987	1.342855
H	1.154745	0.922258	1.572960
H	-3.084657	2.833906	-2.220075
H	0.122100	1.515745	0.332270
O	0.728584	-2.222574	-0.360816
H	0.080075	-2.123623	0.347921
O	-1.307388	-0.917532	1.319142
H	-1.918449	-0.771542	0.535566
O	3.316973	-2.096612	1.150435
H	4.092140	-2.178660	0.586653
O	2.613689	0.532777	1.850059
H	3.089921	0.902044	2.595897
H	2.935000	-0.372022	1.699566
O	-0.135781	-0.531513	-2.189211
H	0.101409	-0.776187	-3.086564
H	0.285980	-1.192379	-1.581818
O	-0.021642	1.881364	-0.986199
H	-0.896154	2.271101	-1.157946
H	0.039044	1.077216	-1.551515
H	-1.850996	-1.186338	2.064827

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	0.964679
O1	H3	0.970960
H4	O9	1.012595
H5	O13	0.964612
H6	O17	0.961300
O7	H11	0.961207
O7	H8	0.961513
O9	H10	1.013223
O9	H12	1.074309
O13	H14	0.965745
O15	H16	1.004341
O15	H28	0.961152
O17	H18	0.962011
O19	H21	0.971880
O19	H20	0.958869
O22	H23	0.959879
O22	H24	0.991742
O25	H26	0.972709
O25	H27	0.984845

Total SCF energy

	Value	Units
Total Energy	-686.92883679	Eh
Nuclear Repulsion	606.69399667	Eh
Electronic Energy	-1293.62283346	Eh
One Electron Energy	-2143.07325309	Eh
Two Electron Energy	849.45041963	Eh
Potential Energy	-1369.64900688	Eh
Kinetic Energy	682.72017009	Eh
Virial Ratio	2.00616456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57425	0.25376	0.82802
y	-0.44331	0.47639	0.03308
z	0.30346	0.38767	0.69113
μ [Debye]			2.74274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92883679	Eh
Dispersion correction	-0.01029435	Eh
Final Single Point Energy	-686.86407028	Eh
Nuclear Repulsion	606.69399667	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.648591	-0.465877	-0.847173
H	-2.950572	0.441605	-0.974669
H	-1.976199	-0.612597	-1.532116
H	-0.401264	0.346555	1.440630
H	1.598100	-2.213721	0.059056
H	3.391250	-2.808760	1.786447
O	-2.774626	2.543473	-1.358209
H	-3.185308	3.137862	-0.723935
O	0.196471	1.157976	1.341636
H	1.153391	0.919233	1.572912
H	-3.080498	2.836280	-2.221347
H	0.122056	1.514303	0.330342
O	0.728576	-2.220598	-0.358407
H	0.080126	-2.124739	0.350814
O	-1.309225	-0.916533	1.320412
H	-1.920757	-0.769118	0.537298
O	3.323969	-2.093729	1.146719
H	4.100822	-2.171794	0.584812
O	2.612511	0.530195	1.853580
H	3.084653	0.897372	2.603568
H	2.935639	-0.373776	1.701889
O	-0.136721	-0.533233	-2.191088
H	0.100710	-0.779131	-3.088238
H	0.282343	-1.194778	-1.583005
O	-0.023396	1.879663	-0.986996
H	-0.898335	2.269168	-1.157774
H	0.037301	1.076351	-1.553196
H	-1.852826	-1.183480	2.066693

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	0.964869
O1	H3	0.970971
H4	O9	1.012665
H5	O13	0.964570
H6	O17	0.961794
O7	H11	0.961406
O7	H8	0.961385
O9	H10	1.013007
O9	H12	1.074813
O13	H14	0.965749
O15	H16	1.004475
O15	H28	0.961092
O17	H18	0.961943
O19	H21	0.971898
O19	H20	0.959280
O22	H23	0.960061
O22	H24	0.991474
O25	H26	0.972830
O25	H27	0.984671

Total SCF energy

	Value	Units
Total Energy	-686.92880587	Eh
Nuclear Repulsion	606.60751922	Eh
Electronic Energy	-1293.53632509	Eh
One Electron Energy	-2142.90711056	Eh
Two Electron Energy	849.37078548	Eh
Potential Energy	-1369.64503597	Eh
Kinetic Energy	682.71623010	Eh
Virial Ratio	2.00617032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56759	0.25098	0.81857
y	-0.44889	0.47777	0.02888
z	0.30447	0.38378	0.68825
μ [Debye]			2.71934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92880587	Eh
Dispersion correction	-0.01029106	Eh
Final Single Point Energy	-686.86407967	Eh
Nuclear Repulsion	606.60751922	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.652847	-0.465754	-0.846886
H	-2.953003	0.442386	-0.975136
H	-1.980746	-0.614836	-1.531672
H	-0.402108	0.346097	1.440233
H	1.599606	-2.213507	0.059742
H	3.403731	-2.808042	1.781132
O	-2.772082	2.545466	-1.358942
H	-3.178862	3.143766	-0.725989
O	0.196046	1.157130	1.339963
H	1.152209	0.918686	1.573553
H	-3.073342	2.840253	-2.223261
H	0.123040	1.511870	0.327401
O	0.729493	-2.219425	-0.356924
H	0.081785	-2.123946	0.352984
O	-1.313020	-0.914026	1.322721
H	-1.924102	-0.769286	0.538708
O	3.329931	-2.091997	1.142661
H	4.107546	-2.161134	0.580568
O	2.609871	0.526950	1.860207
H	3.078353	0.890490	2.614705
H	2.936905	-0.374626	1.702219
O	-0.140056	-0.535883	-2.192382
H	0.098556	-0.783379	-3.089028
H	0.279753	-1.195430	-1.583044
O	-0.024915	1.876827	-0.988681
H	-0.900222	2.266500	-1.157865
H	0.034725	1.073700	-1.555270
H	-1.856663	-1.180657	2.068958

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	0.965018
O1	H3	0.971019
H4	O9	1.012727
H5	O13	0.964750
H6	O17	0.962191
O7	H11	0.961615
O7	H8	0.961282
O9	H10	1.012752
O9	H12	1.075385
O13	H14	0.965718
O15	H16	1.004513
O15	H28	0.960994
O17	H18	0.961984
O19	H21	0.971983
O19	H20	0.959637
O22	H23	0.960294
O22	H24	0.991229
O25	H26	0.972949
O25	H27	0.984679

Total SCF energy

	Value	Units
Total Energy	-686.92876860	Eh
Nuclear Repulsion	606.46789371	Eh
Electronic Energy	-1293.39666231	Eh
One Electron Energy	-2142.63378606	Eh
Two Electron Energy	849.23712375	Eh
Potential Energy	-1369.64232870	Eh
Kinetic Energy	682.71356010	Eh
Virial Ratio	2.00617420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58442	0.24703	0.83145
y	-0.44360	0.47706	0.03346
z	0.30124	0.38121	0.68245
μ [Debye]			2.73544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9287686	Eh
Dispersion correction	-0.01028684	Eh
Final Single Point Energy	-686.86409022	Eh
Nuclear Repulsion	606.46789371	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.656235	-0.467134	-0.847155
H	-2.957551	0.440477	-0.975281
H	-1.983669	-0.615352	-1.531543
H	-0.403383	0.346035	1.440388
H	1.601899	-2.213902	0.059849
H	3.415714	-2.805904	1.776937
O	-2.768146	2.549485	-1.360591
H	-3.174591	3.148316	-0.727893
O	0.195262	1.156650	1.339148
H	1.150993	0.918302	1.574081
H	-3.068705	2.843945	-2.225099
H	0.122445	1.510799	0.326019
O	0.731301	-2.218779	-0.356124
H	0.084735	-2.123017	0.354644
O	-1.315565	-0.912941	1.323631
H	-1.927255	-0.766507	0.540836
O	3.334667	-2.089900	1.139527
H	4.109557	-2.153991	0.573181
O	2.607507	0.524835	1.865981
H	3.073671	0.886064	2.622707
H	2.934853	-0.376124	1.705821
O	-0.143562	-0.538239	-2.191931
H	0.094332	-0.786453	-3.088523
H	0.278430	-1.196640	-1.582945
O	-0.023738	1.873859	-0.990094
H	-0.898677	2.264652	-1.159090
H	0.034102	1.069744	-1.555791
H	-1.858822	-1.180072	2.070006

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	0.964865
O1	H3	0.970928
H4	O9	1.012779
H5	O13	0.964882
H6	O17	0.962040
O7	H11	0.961466
O7	H8	0.961303
O9	H10	1.012633
O9	H12	1.075711
O13	H14	0.965613
O15	H16	1.004179
O15	H28	0.961022
O17	H18	0.961930
O19	H21	0.971871
O19	H20	0.959390
O22	H23	0.960250
O22	H24	0.991178
O25	H26	0.973035
O25	H27	0.984865

Total SCF energy

	Value	Units
Total Energy	-686.92871325	Eh
Nuclear Repulsion	606.36076689	Eh
Electronic Energy	-1293.28948014	Eh
One Electron Energy	-2142.41978745	Eh
Two Electron Energy	849.13030731	Eh
Potential Energy	-1369.64334395	Eh
Kinetic Energy	682.71463070	Eh
Virial Ratio	2.00617254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58681	0.24740	0.83421
y	-0.43986	0.47429	0.03444
z	0.29957	0.37920	0.67877
μ [Debye]			2.73503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92871325	Eh
Dispersion correction	-0.01028293	Eh
Final Single Point Energy	-686.86409754	Eh
Nuclear Repulsion	606.36076689	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.662762	-0.467901	-0.846230
H	-2.964543	0.439076	-0.974595
H	-1.990554	-0.616509	-1.530773
H	-0.410064	0.350052	1.440837
H	1.605856	-2.213861	0.061381
H	3.439086	-2.801861	1.765539
O	-2.760894	2.556068	-1.364394
H	-3.163937	3.158052	-0.732316
O	0.193306	1.156907	1.337303
H	1.146837	0.914763	1.576758
H	-3.057799	2.852470	-2.229205
H	0.123704	1.508122	0.322311
O	0.734789	-2.216737	-0.353532
H	0.089431	-2.123642	0.358475
O	-1.319952	-0.910394	1.326055
H	-1.930928	-0.770674	0.542347
O	3.344809	-2.084419	1.132034
H	4.114636	-2.138375	0.557749
O	2.602255	0.520965	1.878377
H	3.063233	0.877354	2.639955
H	2.931983	-0.378053	1.713068
O	-0.150995	-0.543294	-2.190629
H	0.084528	-0.792700	-3.087323
H	0.274410	-1.200341	-1.582467
O	-0.021183	1.867947	-0.993413
H	-0.895286	2.261406	-1.161693
H	0.032565	1.061907	-1.557381
H	-1.862997	-1.178084	2.072508

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	0.964446
O1	H3	0.970849
H4	O9	1.012813
H5	O13	0.964841
H6	O17	0.961738
O7	H11	0.961200
O7	H8	0.961432
O9	H10	1.012519
O9	H12	1.076292
O13	H14	0.965457
O15	H16	1.003500
O15	H28	0.961118
O17	H18	0.961950
O19	H21	0.971741
O19	H20	0.958913
O22	H23	0.960070
O22	H24	0.991232
O25	H26	0.973234
O25	H27	0.985215

Total SCF energy

	Value	Units
Total Energy	-686.92861199	Eh
Nuclear Repulsion	606.18074396	Eh
Electronic Energy	-1293.10935595	Eh
One Electron Energy	-2142.06557472	Eh
Two Electron Energy	848.95621877	Eh
Potential Energy	-1369.64641290	Eh
Kinetic Energy	682.71780091	Eh
Virial Ratio	2.00616772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59223	0.24862	0.84085
y	-0.44318	0.47208	0.02890
z	0.29143	0.37624	0.66768
μ [Debye]			2.73010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92861199	Eh
Dispersion correction	-0.01027534	Eh
Final Single Point Energy	-686.86410553	Eh
Nuclear Repulsion	606.18074396	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.666463	-0.468194	-0.845152
H	-2.967713	0.438638	-0.975449
H	-1.994235	-0.618484	-1.529326
H	-0.410279	0.348130	1.440266
H	1.607142	-2.212783	0.062206
H	3.451722	-2.800855	1.756579
O	-2.756978	2.558618	-1.366837
H	-3.156546	3.163452	-0.735253
O	0.191577	1.155860	1.336621
H	1.144861	0.915694	1.578439
H	-3.050799	2.857694	-2.231902
H	0.122801	1.505917	0.320811
O	0.735617	-2.216061	-0.351404
H	0.090759	-2.124976	0.361280
O	-1.322487	-0.911296	1.326802
H	-1.934188	-0.768272	0.544618
O	3.349596	-2.081219	1.126661
H	4.118074	-2.126723	0.549611
O	2.598758	0.519025	1.886214
H	3.056419	0.871536	2.651821
H	2.932499	-0.377566	1.714970
O	-0.155127	-0.546978	-2.190127
H	0.079766	-0.797077	-3.086823
H	0.272438	-1.201899	-1.581083
O	-0.020288	1.864410	-0.994825
H	-0.893205	2.260281	-1.163958
H	0.031362	1.057753	-1.558181
H	-1.865566	-1.176355	2.074202

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	0.964403
O1	H3	0.970861
H4	O9	1.012621
H5	O13	0.964697
H6	O17	0.961822
O7	H11	0.961309
O7	H8	0.961445
O9	H10	1.012376
O9	H12	1.076634
O13	H14	0.965431
O15	H16	1.003218
O15	H28	0.961144
O17	H18	0.962089
O19	H21	0.971897
O19	H20	0.959099
O22	H23	0.960098
O22	H24	0.991296
O25	H26	0.973295
O25	H27	0.985258

Total SCF energy

	Value	Units
Total Energy	-686.92858734	Eh
Nuclear Repulsion	606.10164446	Eh
Electronic Energy	-1293.03023181	Eh
One Electron Energy	-2141.90992085	Eh
Two Electron Energy	848.87968905	Eh
Potential Energy	-1369.64425459	Eh
Kinetic Energy	682.71566725	Eh
Virial Ratio	2.00617083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60552	0.24706	0.85258
y	-0.43036	0.46944	0.03908
z	0.28533	0.37505	0.66038
μ [Debye]			2.74293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92858734	Eh
Dispersion correction	-0.01027229	Eh
Final Single Point Energy	-686.86411352	Eh
Nuclear Repulsion	606.10164446	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.667481	-0.467964	-0.844030
H	-2.967787	0.439242	-0.975111
H	-1.994530	-0.618876	-1.527395
H	-0.408999	0.345828	1.439757
H	1.606769	-2.211032	0.062513
H	3.456925	-2.800102	1.748909
O	-2.753356	2.561136	-1.369439
H	-3.153052	3.165336	-0.737595
O	0.190504	1.155198	1.336885
H	1.143791	0.917249	1.580397
H	-3.048441	2.860115	-2.234183
H	0.123218	1.504131	0.320589
O	0.734681	-2.217229	-0.350066
H	0.089922	-2.125365	0.362599
O	-1.323482	-0.913047	1.327556
H	-1.935355	-0.769208	0.545383
O	3.350490	-2.078392	1.122079
H	4.117897	-2.118922	0.543546
O	2.596895	0.519486	1.890279
H	3.052149	0.869010	2.658963
H	2.932074	-0.375966	1.716646
O	-0.156152	-0.549542	-2.189076
H	0.077425	-0.800190	-3.086067
H	0.270288	-1.204663	-1.579471
O	-0.018812	1.862526	-0.995158
H	-0.890655	2.260140	-1.165150
H	0.031309	1.055466	-1.557952
H	-1.866731	-1.176084	2.075406

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	0.964567
O1	H3	0.970889
H4	O9	1.012456
H5	O13	0.964778
H6	O17	0.961826
O7	H11	0.961377
O7	H8	0.961271
O9	H10	1.012262
O9	H12	1.076633
O13	H14	0.965425
O15	H16	1.003431
O15	H28	0.961035
O17	H18	0.961903
O19	H21	0.971765
O19	H20	0.959322
O22	H23	0.960196
O22	H24	0.991288
O25	H26	0.973193
O25	H27	0.985188

Total SCF energy

	Value	Units
Total Energy	-686.92858979	Eh
Nuclear Repulsion	606.09365258	Eh
Electronic Energy	-1293.02224238	Eh
One Electron Energy	-2141.89091009	Eh
Two Electron Energy	848.86866772	Eh
Potential Energy	-1369.64486033	Eh
Kinetic Energy	682.71627054	Eh
Virial Ratio	2.00616994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60787	0.24765	0.85551
y	-0.42522	0.46955	0.04433
z	0.28259	0.37560	0.65818
μ [Debye]			2.74593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92858979	Eh
Dispersion correction	-0.01027216	Eh
Final Single Point Energy	-686.86411814	Eh
Nuclear Repulsion	606.09365258	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF83_orca
O	-2.667481	-0.467964	-0.844030
H	-2.967787	0.439242	-0.975111
H	-1.994530	-0.618876	-1.527395
H	-0.408999	0.345828	1.439757
H	1.606769	-2.211032	0.062513
H	3.456925	-2.800102	1.748909
O	-2.753356	2.561136	-1.369439
H	-3.153052	3.165336	-0.737595
O	0.190504	1.155198	1.336885
H	1.143791	0.917249	1.580397
H	-3.048441	2.860115	-2.234183
H	0.123218	1.504131	0.320589
O	0.734681	-2.217229	-0.350066
H	0.089922	-2.125365	0.362599
O	-1.323482	-0.913047	1.327556
H	-1.935355	-0.769208	0.545383
O	3.350490	-2.078392	1.122079
H	4.117897	-2.118922	0.543546
O	2.596895	0.519486	1.890279
H	3.052149	0.869010	2.658963
H	2.932074	-0.375966	1.716646
O	-0.156152	-0.549542	-2.189076
H	0.077425	-0.800190	-3.086067
H	0.270288	-1.204663	-1.579471
O	-0.018812	1.862526	-0.995158
H	-0.890655	2.260140	-1.165150
H	0.031309	1.055466	-1.557952
H	-1.866731	-1.176084	2.075406

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	0.964567
O1	H3	0.970889
H4	O9	1.012456
H5	O13	0.964778
H6	O17	0.961826
O7	H11	0.961377
O7	H8	0.961271
O9	H10	1.012262
O9	H12	1.076633
O13	H14	0.965425
O15	H16	1.003431
O15	H28	0.961035
O17	H18	0.961903
O19	H21	0.971765
O19	H20	0.959322
O22	H23	0.960196
O22	H24	0.991288
O25	H26	0.973193
O25	H27	0.985188

Total SCF energy

	Value	Units
Total Energy	-686.92859447	Eh
Nuclear Repulsion	606.09365258	Eh
Electronic Energy	-1293.02224706	Eh
One Electron Energy	-2141.89129927	Eh
Two Electron Energy	848.86905221	Eh
Potential Energy	-1369.64516613	Eh
Kinetic Energy	682.71657166	Eh
Virial Ratio	2.00616950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60787	0.24763	0.85550
y	-0.42522	0.46951	0.04429
z	0.28259	0.37562	0.65821
μ [Debye]			2.74595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92859447	Eh
Dispersion correction	-0.01027216	Eh
Final Single Point Energy	-686.86412282	Eh
Nuclear Repulsion	606.09365258	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497657
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