/9H2O/9Agua-solo/basicity/gas CONF172

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.552165	-5.476829	0.997251
H	-2.097291	-5.995242	0.400683
H	-1.376272	-6.032102	1.759851
H	-0.039906	-2.274762	0.673660
H	0.984735	-3.962562	0.006633
H	-1.956182	2.955295	-0.653554
O	1.053838	2.867089	1.067722
H	1.087190	3.261628	1.942547
O	-0.128500	-1.334632	1.092822
H	-1.039670	-0.921149	0.909078
H	0.118707	2.833153	0.803810
H	0.607123	-0.696382	0.727843
O	0.097693	-3.596609	0.046525
H	-0.494343	-4.303265	0.392050
O	2.005390	3.677782	-1.535494
H	2.939782	3.786281	-1.722834
O	-1.364660	2.268609	-0.333651
H	-0.797969	2.010601	-1.097002
O	-2.315621	-0.146531	0.573337
H	-2.981582	-0.070988	1.261151
H	-2.111429	0.758674	0.261696
O	0.555773	1.563110	-2.092507
H	1.151049	2.355665	-2.055123
H	0.458013	1.316728	-3.016140
O	1.578051	0.232822	0.179529
H	1.594049	1.072609	0.672497
H	1.350182	0.489364	-0.731865
H	1.910728	3.669929	-0.571917

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	0.959596
O1	H2	0.960108
H4	O9	1.033146
H5	O13	0.960394
H6	O17	0.961132
O7	H11	0.972251
O7	H8	0.960256
O9	H10	1.017330
O9	H12	1.040055
O13	H14	0.984508
O15	H28	0.968247
O15	H16	0.959144
O17	H18	0.985095
O19	H21	0.978882
O19	H20	0.960364
O22	H23	0.991915
O22	H24	0.960916
O25	H26	0.973918
O25	H27	0.973847

Total SCF energy

	Value	Units
Total Energy	-686.92791198	Eh
Nuclear Repulsion	573.39857951	Eh
Electronic Energy	-1260.32649149	Eh
One Electron Energy	-2077.12611258	Eh
Two Electron Energy	816.79962110	Eh
Potential Energy	-1369.66695008	Eh
Kinetic Energy	682.73903810	Eh
Virial Ratio	2.00613540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45074	-0.09752	-0.54826
y	0.11396	-0.85518	-0.74122
z	-0.02276	0.32033	0.29757
μ [Debye]			2.46246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791198	Eh
Dispersion correction	-0.00944692	Eh
Final Single Point Energy	-686.86371444	Eh
Nuclear Repulsion	573.39857951	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.554408	-5.477412	0.996207
H	-2.096415	-5.997437	0.398955
H	-1.378051	-6.032805	1.758491
H	-0.043384	-2.276288	0.675796
H	0.984129	-3.964347	0.010968
H	-1.956421	2.953891	-0.653040
O	1.053880	2.871002	1.067105
H	1.088382	3.261926	1.943359
O	-0.128012	-1.335509	1.094050
H	-1.039021	-0.920149	0.911208
H	0.118137	2.831782	0.806427
H	0.607849	-0.698750	0.725464
O	0.097529	-3.598125	0.049003
H	-0.495331	-4.304999	0.391636
O	2.004081	3.678170	-1.535628
H	2.938182	3.791234	-1.723427
O	-1.363632	2.267802	-0.334354
H	-0.796655	2.011202	-1.097891
O	-2.313767	-0.146223	0.573610
H	-2.979307	-0.070465	1.261189
H	-2.108334	0.758698	0.261754
O	0.555405	1.564267	-2.095351
H	1.152793	2.355370	-2.056102
H	0.458642	1.316504	-3.018221
O	1.577227	0.234234	0.178643
H	1.594983	1.073084	0.672596
H	1.348429	0.492488	-0.731929
H	1.909794	3.669144	-0.571937

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	0.959500
O1	H2	0.959639
H4	O9	1.033036
H5	O13	0.960013
H6	O17	0.961082
O7	H11	0.972166
O7	H8	0.960121
O9	H10	1.017788
O9	H12	1.040581
O13	H14	0.984150
O15	H28	0.968335
O15	H16	0.959477
O17	H18	0.985036
O19	H21	0.978948
O19	H20	0.959921
O22	H23	0.992097
O22	H24	0.960437
O25	H26	0.973640
O25	H27	0.973748

Total SCF energy

	Value	Units
Total Energy	-686.92791142	Eh
Nuclear Repulsion	573.36087629	Eh
Electronic Energy	-1260.28878772	Eh
One Electron Energy	-2077.04839252	Eh
Two Electron Energy	816.75960480	Eh
Potential Energy	-1369.66996234	Eh
Kinetic Energy	682.74205091	Eh
Virial Ratio	2.00613095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44690	-0.09886	-0.54576
y	0.10523	-0.85311	-0.74789
z	-0.01698	0.31965	0.30267
μ [Debye]			2.47588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791142	Eh
Dispersion correction	-0.0094466	Eh
Final Single Point Energy	-686.86372316	Eh
Nuclear Repulsion	573.36087629	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.561861	-5.480306	0.992478
H	-2.094760	-6.005206	0.392278
H	-1.384639	-6.035807	1.754330
H	-0.042720	-2.279764	0.684196
H	0.981309	-3.970720	0.022304
H	-1.955834	2.948941	-0.650669
O	1.054636	2.876751	1.067725
H	1.091399	3.265526	1.944572
O	-0.127578	-1.337391	1.098083
H	-1.038613	-0.922101	0.908832
H	0.119016	2.837583	0.807606
H	0.608156	-0.700006	0.728203
O	0.096114	-3.602191	0.056052
H	-0.499542	-4.308307	0.393685
O	2.000516	3.679376	-1.534963
H	2.933625	3.804866	-1.722813
O	-1.359946	2.263758	-0.336069
H	-0.792817	2.011355	-1.100841
O	-2.308695	-0.145469	0.574825
H	-2.971893	-0.068017	1.263497
H	-2.100321	0.758247	0.260575
O	0.557287	1.567268	-2.101248
H	1.151318	2.361245	-2.061205
H	0.460276	1.314954	-3.022057
O	1.574482	0.235179	0.174814
H	1.600016	1.072663	0.669525
H	1.342490	0.496315	-0.734018
H	1.905297	3.669567	-0.571099

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	0.959379
O1	H2	0.959031
H4	O9	1.032749
H5	O13	0.959439
H6	O17	0.961005
O7	H11	0.971895
O7	H8	0.959874
O9	H10	1.018954
O9	H12	1.041333
O13	H14	0.983566
O15	H28	0.968606
O15	H16	0.960067
O17	H18	0.984997
O19	H21	0.979222
O19	H20	0.959218
O22	H23	0.992409
O22	H24	0.959668
O25	H26	0.973021
O25	H27	0.973647

Total SCF energy

	Value	Units
Total Energy	-686.92791429	Eh
Nuclear Repulsion	573.30203987	Eh
Electronic Energy	-1260.22995416	Eh
One Electron Energy	-2076.93398370	Eh
Two Electron Energy	816.70402954	Eh
Potential Energy	-1369.67227254	Eh
Kinetic Energy	682.74435825	Eh
Virial Ratio	2.00612756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43827	-0.10087	-0.53914
y	0.10841	-0.85126	-0.74285
z	-0.01288	0.31859	0.30571
μ [Debye]			2.45906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92791429	Eh
Dispersion correction	-0.00944572	Eh
Final Single Point Energy	-686.86373588	Eh
Nuclear Repulsion	573.30203987	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.565392	-5.482959	0.990398
H	-2.094830	-6.009531	0.388117
H	-1.389263	-6.038066	1.752886
H	-0.043128	-2.280185	0.685566
H	0.980751	-3.973622	0.028417
H	-1.956519	2.946707	-0.650980
O	1.056281	2.879435	1.067583
H	1.093202	3.269209	1.944010
O	-0.126042	-1.337813	1.099506
H	-1.037387	-0.921161	0.912878
H	0.120624	2.838557	0.808048
H	0.608586	-0.700943	0.727812
O	0.095588	-3.604180	0.059325
H	-0.501740	-4.309684	0.395772
O	1.997697	3.681854	-1.534524
H	2.929879	3.811376	-1.723141
O	-1.358838	2.263104	-0.336399
H	-0.792421	2.010522	-1.101710
O	-2.305352	-0.145590	0.574820
H	-2.968677	-0.067347	1.263601
H	-2.096413	0.757837	0.259611
O	0.557448	1.569436	-2.102102
H	1.154232	2.361358	-2.062010
H	0.460963	1.315390	-3.022707
O	1.573410	0.234930	0.172510
H	1.599751	1.071802	0.667989
H	1.341104	0.496896	-0.736123
H	1.903196	3.670984	-0.570576

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	0.959455
O1	H2	0.959336
H4	O9	1.032611
H5	O13	0.959665
H6	O17	0.960987
O7	H11	0.971845
O7	H8	0.959902
O9	H10	1.019303
O9	H12	1.040883
O13	H14	0.983734
O15	H28	0.968630
O15	H16	0.959852
O17	H18	0.985052
O19	H21	0.979384
O19	H20	0.959448
O22	H23	0.992421
O22	H24	0.959876
O25	H26	0.972907
O25	H27	0.973759

Total SCF energy

	Value	Units
Total Energy	-686.92793734	Eh
Nuclear Repulsion	573.27121549	Eh
Electronic Energy	-1260.19915282	Eh
One Electron Energy	-2076.87500287	Eh
Two Electron Energy	816.67585005	Eh
Potential Energy	-1369.67127393	Eh
Kinetic Energy	682.74333659	Eh
Virial Ratio	2.00612910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43788	-0.10192	-0.53980
y	0.10522	-0.84943	-0.74421
z	-0.01140	0.31835	0.30694
μ [Debye]			2.46365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92793734	Eh
Dispersion correction	-0.00944573	Eh
Final Single Point Energy	-686.86374813	Eh
Nuclear Repulsion	573.27121549	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.574243	-5.492400	0.984173
H	-2.096822	-6.020707	0.376036
H	-1.404693	-6.046191	1.749411
H	-0.041555	-2.281446	0.690404
H	0.979841	-3.982779	0.046279
H	-1.958195	2.941070	-0.653784
O	1.061018	2.886002	1.065258
H	1.098245	3.280618	1.939755
O	-0.121756	-1.338317	1.102157
H	-1.033590	-0.919802	0.918737
H	0.124923	2.840547	0.808245
H	0.610198	-0.704696	0.724530
O	0.095025	-3.610016	0.069979
H	-0.508172	-4.313849	0.401543
O	1.989968	3.691221	-1.533687
H	2.919953	3.826737	-1.724229
O	-1.357389	2.260558	-0.338436
H	-0.788745	2.011262	-1.103588
O	-2.296936	-0.145577	0.576035
H	-2.960597	-0.065533	1.265431
H	-2.087051	0.757776	0.259932
O	0.560683	1.572032	-2.101854
H	1.153346	2.367230	-2.063127
H	0.463730	1.317788	-3.023144
O	1.572154	0.233932	0.167725
H	1.598747	1.069423	0.665274
H	1.340876	0.497478	-0.741072
H	1.897677	3.675956	-0.569552

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	0.959698
O1	H2	0.960223
H4	O9	1.032214
H5	O13	0.960423
H6	O17	0.960994
O7	H11	0.971800
O7	H8	0.960132
O9	H10	1.019921
O9	H12	1.039151
O13	H14	0.984460
O15	H28	0.968662
O15	H16	0.958928
O17	H18	0.985374
O19	H21	0.979806
O19	H20	0.960271
O22	H23	0.992517
O22	H24	0.960633
O25	H26	0.972783
O25	H27	0.974093

Total SCF energy

	Value	Units
Total Energy	-686.92800279	Eh
Nuclear Repulsion	573.15770134	Eh
Electronic Energy	-1260.08570413	Eh
One Electron Energy	-2076.65240248	Eh
Two Electron Energy	816.56669835	Eh
Potential Energy	-1369.66636832	Eh
Kinetic Energy	682.73836553	Eh
Virial Ratio	2.00613652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44752	-0.10292	-0.55044
y	0.10723	-0.84821	-0.74097
z	-0.01213	0.31871	0.30659
μ [Debye]			2.47224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92800279	Eh
Dispersion correction	-0.00944533	Eh
Final Single Point Energy	-686.86376557	Eh
Nuclear Repulsion	573.15770134	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.581721	-5.500942	0.977576
H	-2.098581	-6.029207	0.364607
H	-1.420752	-6.053605	1.745545
H	-0.038045	-2.283713	0.696624
H	0.979018	-3.991784	0.062916
H	-1.958994	2.936236	-0.656880
O	1.063875	2.889139	1.062970
H	1.103542	3.289592	1.934817
O	-0.119525	-1.339187	1.104239
H	-1.031423	-0.921189	0.917288
H	0.127383	2.846349	0.807815
H	0.611702	-0.706723	0.725076
O	0.095432	-3.615846	0.080515
H	-0.512490	-4.317990	0.407192
O	1.981546	3.700743	-1.533744
H	2.910156	3.843227	-1.726373
O	-1.355856	2.258777	-0.339274
H	-0.787326	2.008143	-1.104246
O	-2.291581	-0.144700	0.579252
H	-2.953904	-0.061476	1.269584
H	-2.081231	0.757781	0.259802
O	0.561970	1.574870	-2.102577
H	1.157040	2.368293	-2.061739
H	0.466710	1.322806	-3.024669
O	1.572666	0.232677	0.163296
H	1.604488	1.066809	0.662629
H	1.340705	0.499063	-0.744638
H	1.891775	3.680177	-0.569302

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	0.959752
O1	H2	0.960177
H4	O9	1.031949
H5	O13	0.960397
H6	O17	0.961041
O7	H11	0.971572
O7	H8	0.960236
O9	H10	1.020407
O9	H12	1.038493
O13	H14	0.984527
O15	H28	0.968829
O15	H16	0.959022
O17	H18	0.985508
O19	H21	0.980187
O19	H20	0.960290
O22	H23	0.992621
O22	H24	0.960658
O25	H26	0.972688
O25	H27	0.974224

Total SCF energy

	Value	Units
Total Energy	-686.92802677	Eh
Nuclear Repulsion	572.99884353	Eh
Electronic Energy	-1259.92687030	Eh
One Electron Energy	-2076.33920040	Eh
Two Electron Energy	816.41233010	Eh
Potential Energy	-1369.66468923	Eh
Kinetic Energy	682.73666246	Eh
Virial Ratio	2.00613906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44315	-0.10570	-0.54885
y	0.11213	-0.84901	-0.73688
z	-0.01456	0.32053	0.30597
μ [Debye]			2.46153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92802677	Eh
Dispersion correction	-0.00944214	Eh
Final Single Point Energy	-686.8637778	Eh
Nuclear Repulsion	572.99884353	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.590274	-5.510880	0.968593
H	-2.100916	-6.037497	0.349939
H	-1.442455	-6.062588	1.739845
H	-0.038612	-2.287023	0.702273
H	0.979248	-4.001995	0.084459
H	-1.959127	2.930761	-0.661074
O	1.067532	2.893670	1.059272
H	1.109670	3.299032	1.928666
O	-0.116607	-1.341001	1.106641
H	-1.028525	-0.920694	0.921626
H	0.130300	2.850983	0.807346
H	0.614900	-0.710244	0.725364
O	0.097102	-3.623577	0.093766
H	-0.515034	-4.324112	0.414477
O	1.972291	3.711578	-1.534867
H	2.899851	3.862581	-1.729189
O	-1.354229	2.255951	-0.341062
H	-0.784353	2.005152	-1.105018
O	-2.286539	-0.144083	0.583316
H	-2.947166	-0.057123	1.274178
H	-2.075674	0.757253	0.260090
O	0.566317	1.576631	-2.103563
H	1.152526	2.376773	-2.062590
H	0.470954	1.328035	-3.026213
O	1.576244	0.230757	0.159159
H	1.612722	1.063364	0.660056
H	1.341859	0.499953	-0.747217
H	1.884513	3.686670	-0.570103

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	0.959720
O1	H2	0.959590
H4	O9	1.031772
H5	O13	0.959931
H6	O17	0.961082
O7	H11	0.971438
O7	H8	0.960177
O9	H10	1.021021
O9	H12	1.038426
O13	H14	0.984030
O15	H28	0.969069
O15	H16	0.959651
O17	H18	0.985539
O19	H21	0.980482
O19	H20	0.959834
O22	H23	0.992747
O22	H24	0.960301
O25	H26	0.972349
O25	H27	0.974125

Total SCF energy

	Value	Units
Total Energy	-686.92801544	Eh
Nuclear Repulsion	572.71727096	Eh
Electronic Energy	-1259.64528639	Eh
One Electron Energy	-2075.77899546	Eh
Two Electron Energy	816.13370907	Eh
Potential Energy	-1369.66534297	Eh
Kinetic Energy	682.73732753	Eh
Virial Ratio	2.00613807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45615	-0.10494	-0.56109
y	0.12883	-0.85294	-0.72411
z	-0.01210	0.32187	0.30977
μ [Debye]			2.45795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92801544	Eh
Dispersion correction	-0.009435	Eh
Final Single Point Energy	-686.863791	Eh
Nuclear Repulsion	572.71727096	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.599037	-5.518566	0.960289
H	-2.102326	-6.043422	0.334339
H	-1.464892	-6.070657	1.733597
H	-0.035235	-2.290900	0.710370
H	0.980184	-4.011760	0.105901
H	-1.959649	2.927494	-0.663845
O	1.071568	2.900555	1.054940
H	1.113830	3.306613	1.923770
O	-0.114215	-1.341965	1.107592
H	-1.026225	-0.922539	0.920010
H	0.133513	2.849929	0.807089
H	0.617958	-0.713124	0.724758
O	0.099571	-3.630137	0.107154
H	-0.517755	-4.329475	0.419242
O	1.962624	3.723080	-1.538381
H	2.889122	3.879296	-1.733557
O	-1.354615	2.253004	-0.343627
H	-0.780979	2.006662	-1.106086
O	-2.284609	-0.143540	0.588350
H	-2.941977	-0.054700	1.281796
H	-2.072896	0.757292	0.264456
O	0.570275	1.578225	-2.104333
H	1.151657	2.381965	-2.062872
H	0.475947	1.331464	-3.027456
O	1.581335	0.228864	0.157679
H	1.619801	1.060852	0.658362
H	1.346717	0.499082	-0.748208
H	1.876712	3.694719	-0.573390

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	0.959586
O1	H2	0.959472
H4	O9	1.031746
H5	O13	0.959748
H6	O17	0.961011
O7	H11	0.971566
O7	H8	0.959966
O9	H10	1.021209
O9	H12	1.038306
O13	H14	0.983648
O15	H28	0.969223
O15	H16	0.959633
O17	H18	0.985437
O19	H21	0.980422
O19	H20	0.959631
O22	H23	0.992835
O22	H24	0.960180
O25	H26	0.971786
O25	H27	0.974010

Total SCF energy

	Value	Units
Total Energy	-686.92793977	Eh
Nuclear Repulsion	572.33717849	Eh
Electronic Energy	-1259.26511826	Eh
One Electron Energy	-2075.01749811	Eh
Two Electron Energy	815.75237985	Eh
Potential Energy	-1369.66671935	Eh
Kinetic Energy	682.73877958	Eh
Virial Ratio	2.00613582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45896	-0.10444	-0.56341
y	0.12760	-0.85786	-0.73026
z	-0.00819	0.32402	0.31583
μ [Debye]			2.47804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92793977	Eh
Dispersion correction	-0.00942448	Eh
Final Single Point Energy	-686.86379607	Eh
Nuclear Repulsion	572.33717849	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.605235	-5.522447	0.953448
H	-2.103609	-6.045524	0.321905
H	-1.481694	-6.075310	1.727907
H	-0.034792	-2.292956	0.713838
H	0.982654	-4.017187	0.122215
H	-1.958300	2.926066	-0.664251
O	1.073401	2.902622	1.052552
H	1.116141	3.310435	1.920595
O	-0.111850	-1.342359	1.107616
H	-1.024002	-0.922553	0.923161
H	0.135581	2.852900	0.804739
H	0.620346	-0.715605	0.722520
O	0.102526	-3.634049	0.116443
H	-0.518233	-4.332432	0.423546
O	1.955975	3.731279	-1.541982
H	2.881862	3.888627	-1.737239
O	-1.353726	2.251253	-0.343844
H	-0.781239	2.003560	-1.106510
O	-2.284155	-0.144193	0.592655
H	-2.939208	-0.053267	1.288268
H	-2.073970	0.755450	0.264664
O	0.573074	1.579630	-2.104281
H	1.151089	2.385866	-2.063716
H	0.478792	1.332442	-3.027420
O	1.585607	0.226886	0.157671
H	1.626073	1.058556	0.658391
H	1.352353	0.498096	-0.748227
H	1.870854	3.702509	-0.576913

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	0.959535
O1	H2	0.959600
H4	O9	1.031811
H5	O13	0.959924
H6	O17	0.961011
O7	H11	0.971283
O7	H8	0.960019
O9	H10	1.020922
O9	H12	1.037897
O13	H14	0.983561
O15	H28	0.969243
O15	H16	0.959245
O17	H18	0.985268
O19	H21	0.980364
O19	H20	0.959812
O22	H23	0.992856
O22	H24	0.960300
O25	H26	0.971614
O25	H27	0.973968

Total SCF energy

	Value	Units
Total Energy	-686.92787163	Eh
Nuclear Repulsion	572.09069522	Eh
Electronic Energy	-1259.01856686	Eh
One Electron Energy	-2074.52927159	Eh
Two Electron Energy	815.51070474	Eh
Potential Energy	-1369.66616475	Eh
Kinetic Energy	682.73829311	Eh
Virial Ratio	2.00613643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46604	-0.10294	-0.56898
y	0.12990	-0.86208	-0.73218
z	-0.00993	0.32625	0.31632
μ [Debye]			2.49029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92787163	Eh
Dispersion correction	-0.00941585	Eh
Final Single Point Energy	-686.86380072	Eh
Nuclear Repulsion	572.09069522	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF172_orca
O	-1.605235	-5.522447	0.953448
H	-2.103609	-6.045524	0.321905
H	-1.481694	-6.075310	1.727907
H	-0.034792	-2.292956	0.713838
H	0.982654	-4.017187	0.122215
H	-1.958300	2.926066	-0.664251
O	1.073401	2.902622	1.052552
H	1.116141	3.310435	1.920595
O	-0.111850	-1.342359	1.107616
H	-1.024002	-0.922553	0.923161
H	0.135581	2.852900	0.804739
H	0.620346	-0.715605	0.722520
O	0.102526	-3.634049	0.116443
H	-0.518233	-4.332432	0.423546
O	1.955975	3.731279	-1.541982
H	2.881862	3.888627	-1.737239
O	-1.353726	2.251253	-0.343844
H	-0.781239	2.003560	-1.106510
O	-2.284155	-0.144193	0.592655
H	-2.939208	-0.053267	1.288268
H	-2.073970	0.755450	0.264664
O	0.573074	1.579630	-2.104281
H	1.151089	2.385866	-2.063716
H	0.478792	1.332442	-3.027420
O	1.585607	0.226886	0.157671
H	1.626073	1.058556	0.658391
H	1.352353	0.498096	-0.748227
H	1.870854	3.702509	-0.576913

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	0.959535
O1	H2	0.959600
H4	O9	1.031811
H5	O13	0.959924
H6	O17	0.961011
O7	H11	0.971283
O7	H8	0.960019
O9	H10	1.020922
O9	H12	1.037897
O13	H14	0.983561
O15	H28	0.969243
O15	H16	0.959245
O17	H18	0.985268
O19	H21	0.980364
O19	H20	0.959812
O22	H23	0.992856
O22	H24	0.960300
O25	H26	0.971614
O25	H27	0.973968

Total SCF energy

	Value	Units
Total Energy	-686.92786751	Eh
Nuclear Repulsion	572.09069522	Eh
Electronic Energy	-1259.01856273	Eh
One Electron Energy	-2074.52890976	Eh
Two Electron Energy	815.51034703	Eh
Potential Energy	-1369.66590648	Eh
Kinetic Energy	682.73803897	Eh
Virial Ratio	2.00613680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46604	-0.10287	-0.56891
y	0.12990	-0.86215	-0.73225
z	-0.00993	0.32626	0.31633
μ [Debye]			2.49033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92786751	Eh
Dispersion correction	-0.00941585	Eh
Final Single Point Energy	-686.8637966	Eh
Nuclear Repulsion	572.09069522	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF172_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497554
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