/9H2O/9Agua-solo/basicity/water CONF204

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.689290	-1.083546	-0.625851
H	-2.845555	-0.411478	0.062895
H	-3.155254	-1.866041	-0.307807
H	1.896591	1.812809	0.369989
H	0.586548	-4.556895	-0.019223
H	0.095375	-2.410557	0.183484
O	-2.859974	0.824350	1.443426
H	-3.064159	1.726244	1.171646
O	0.997053	2.203571	0.655794
H	0.502291	1.442395	1.215628
H	-3.470085	0.634735	2.164844
H	0.480672	2.284702	-0.220721
O	0.354884	-4.022487	0.750142
H	1.184572	-3.972413	1.249446
O	3.116122	1.076349	-0.264263
H	2.621947	0.572491	-0.949622
O	-0.057437	-1.477303	-0.092180
H	-1.009738	-1.410484	-0.339925
O	-0.166384	0.383607	1.859039
H	-1.123682	0.594998	1.827076
H	-0.070033	-0.367639	1.221927
O	1.315754	-0.133160	-1.940126
H	0.835948	-0.733782	-1.318390
H	1.459495	-0.635070	-2.748482
O	-0.167023	2.160407	-1.636021
H	0.206986	2.857501	-2.191383
H	0.289995	1.339475	-1.922276
H	3.623502	1.737805	-0.756597

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	0.964662
O1	H2	0.974918
H4	O9	1.021542
H5	O13	0.964978
H6	O17	0.985041
O7	H11	0.963656
O7	H8	0.963830
O9	H10	1.066580
O9	H12	1.020544
O13	H14	0.969636
O15	H16	0.983768
O15	H28	0.968169
O17	H18	0.986265
O19	H20	0.980881
O19	H21	0.989730
O22	H24	0.962296
O22	H23	0.988694
O25	H27	0.982210
O25	H26	0.966566

Solvation input


CPCM Dielectric	-0.14080818Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04039381	Eh
Nuclear Repulsion	606.62528015	Eh
Electronic Energy	-1293.66567395	Eh
One Electron Energy	-2142.41895349	Eh
Two Electron Energy	848.75327953	Eh
Potential Energy	-1369.62282618	Eh
Kinetic Energy	682.58243237	Eh
Virial Ratio	2.00653102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51670	0.13410	-0.38260
y	-1.00689	0.64492	-0.36198
z	-1.34346	0.27516	-1.06830
μ [Debye]			3.02750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04039381	Eh
Dispersion correction	-0.01030363	Eh
Final Single Point Energy	-686.97233045	Eh
CPCM Dielectric	-0.14080818	Eh
Nuclear Repulsion	606.62528015	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.695785	-1.083366	-0.625910
H	-2.848916	-0.411495	0.063508
H	-3.157361	-1.864861	-0.305340
H	1.897342	1.804195	0.380434
H	0.589699	-4.552073	-0.023245
H	0.091352	-2.408010	0.183090
O	-2.859608	0.823792	1.445075
H	-3.065135	1.725165	1.174070
O	0.998490	2.204019	0.654380
H	0.487976	1.449004	1.208442
H	-3.469649	0.632858	2.165566
H	0.494112	2.289239	-0.228666
O	0.359960	-4.022717	0.748172
H	1.182230	-3.978238	1.249148
O	3.118019	1.080206	-0.265291
H	2.626957	0.570778	-0.947178
O	-0.062326	-1.475522	-0.093067
H	-1.014381	-1.409432	-0.340797
O	-0.163568	0.385235	1.858840
H	-1.122010	0.591668	1.831790
H	-0.066868	-0.364324	1.219745
O	1.319885	-0.134434	-1.937809
H	0.838133	-0.734125	-1.316814
H	1.464597	-0.636689	-2.745737
O	-0.166730	2.157960	-1.636284
H	0.202287	2.853714	-2.192296
H	0.292800	1.338140	-1.921343
H	3.617640	1.739908	-0.760028

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	0.962576
O1	H2	0.974760
H4	O9	1.021196
H5	O13	0.963370
H6	O17	0.984588
O7	H11	0.963179
O7	H8	0.963410
O9	H10	1.066610
O9	H12	1.020505
O13	H14	0.963890
O15	H16	0.982664
O15	H28	0.964154
O17	H18	0.985975
O19	H20	0.980794
O19	H21	0.989764
O22	H24	0.962263
O22	H23	0.988610
O25	H27	0.982106
O25	H26	0.964052

Solvation input


CPCM Dielectric	-0.14073901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04039851	Eh
Nuclear Repulsion	606.61351578	Eh
Electronic Energy	-1293.65391428	Eh
One Electron Energy	-2142.35401152	Eh
Two Electron Energy	848.70009724	Eh
Potential Energy	-1369.65059918	Eh
Kinetic Energy	682.61020067	Eh
Virial Ratio	2.00649008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52861	0.13673	-0.39187
y	-1.01559	0.64689	-0.36870
z	-1.33870	0.27462	-1.06408
μ [Debye]			3.03079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04039851	Eh
Dispersion correction	-0.01030174	Eh
Final Single Point Energy	-686.97243041	Eh
CPCM Dielectric	-0.14073901	Eh
Nuclear Repulsion	606.61351578	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.702463	-1.083499	-0.625136
H	-2.853493	-0.411202	0.064183
H	-3.161104	-1.864581	-0.302120
H	1.899627	1.816842	0.373740
H	0.592955	-4.547484	-0.029031
H	0.088961	-2.404737	0.182796
O	-2.861214	0.822684	1.447044
H	-3.068276	1.723975	1.177637
O	0.997272	2.204135	0.652774
H	0.500339	1.440772	1.207449
H	-3.469930	0.630091	2.167900
H	0.488122	2.283373	-0.227913
O	0.363796	-4.023175	0.744927
H	1.181057	-3.982910	1.249306
O	3.119369	1.083024	-0.262814
H	2.629941	0.570605	-0.942634
O	-0.066963	-1.473142	-0.093574
H	-1.018952	-1.408817	-0.341191
O	-0.164134	0.386760	1.858822
H	-1.121330	0.597890	1.830911
H	-0.071021	-0.363693	1.220171
O	1.324356	-0.136271	-1.935710
H	0.838911	-0.734292	-1.316206
H	1.470631	-0.639185	-2.742907
O	-0.164455	2.155933	-1.639026
H	0.203451	2.851752	-2.193659
H	0.296003	1.336466	-1.923398
H	3.617715	1.739297	-0.759896

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	0.961655
O1	H2	0.974656
H4	O9	1.020833
H5	O13	0.962510
H6	O17	0.984155
O7	H11	0.962944
O7	H8	0.963214
O9	H10	1.066457
O9	H12	1.020354
O13	H14	0.961215
O15	H16	0.981972
O15	H28	0.962358
O17	H18	0.985766
O19	H20	0.980601
O19	H21	0.989811
O22	H24	0.962230
O22	H23	0.988469
O25	H27	0.982046
O25	H26	0.962879

Solvation input


CPCM Dielectric	-0.14069788Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04035732	Eh
Nuclear Repulsion	606.52211252	Eh
Electronic Energy	-1293.56246985	Eh
One Electron Energy	-2142.15699277	Eh
Two Electron Energy	848.59452292	Eh
Potential Energy	-1369.66985045	Eh
Kinetic Energy	682.62949312	Eh
Virial Ratio	2.00646158

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52145	0.13965	-0.38179
y	-1.01886	0.64960	-0.36926
z	-1.33665	0.27385	-1.06281
μ [Debye]			3.02001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04035732	Eh
Dispersion correction	-0.01029793	Eh
Final Single Point Energy	-686.97245105	Eh
CPCM Dielectric	-0.14069788	Eh
Nuclear Repulsion	606.52211252	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.706394	-1.083538	-0.624151
H	-2.856540	-0.410917	0.065052
H	-3.164336	-1.864989	-0.299915
H	1.899563	1.814682	0.375089
H	0.594856	-4.545245	-0.033573
H	0.087722	-2.403129	0.182430
O	-2.861538	0.822124	1.448855
H	-3.069922	1.723386	1.180104
O	0.997827	2.205125	0.651700
H	0.497040	1.444278	1.206792
H	-3.470017	0.628121	2.169654
H	0.490161	2.284229	-0.229958
O	0.364202	-4.023695	0.741977
H	1.180422	-3.985217	1.249995
O	3.122240	1.084881	-0.261919
H	2.631864	0.571317	-0.940232
O	-0.069501	-1.471992	-0.094019
H	-1.021584	-1.408490	-0.341296
O	-0.163110	0.387783	1.858065
H	-1.120645	0.597773	1.833066
H	-0.071535	-0.362971	1.219431
O	1.327304	-0.137951	-1.934645
H	0.839635	-0.734730	-1.315856
H	1.474477	-0.641567	-2.741229
O	-0.162604	2.153754	-1.640424
H	0.203110	2.850347	-2.196323
H	0.298266	1.334723	-1.925222
H	3.618226	1.742532	-0.761007

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	0.962032
O1	H2	0.974661
H4	O9	1.020827
H5	O13	0.962649
H6	O17	0.983951
O7	H11	0.963034
O7	H8	0.963288
O9	H10	1.066678
O9	H12	1.020443
O13	H14	0.962174
O15	H16	0.982001
O15	H28	0.963118
O17	H18	0.985718
O19	H20	0.980609
O19	H21	0.989884
O22	H24	0.962220
O22	H23	0.988365
O25	H27	0.981999
O25	H26	0.963334

Solvation input


CPCM Dielectric	-0.14070001Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04037093	Eh
Nuclear Repulsion	606.38121832	Eh
Electronic Energy	-1293.42158925	Eh
One Electron Energy	-2141.88921172	Eh
Two Electron Energy	848.46762248	Eh
Potential Energy	-1369.66948390	Eh
Kinetic Energy	682.62911297	Eh
Virial Ratio	2.00646216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52880	0.14017	-0.38862
y	-1.01896	0.65030	-0.36866
z	-1.33185	0.27355	-1.05830
μ [Debye]			3.01494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04037093	Eh
Dispersion correction	-0.01029338	Eh
Final Single Point Energy	-686.97248217	Eh
CPCM Dielectric	-0.14070001	Eh
Nuclear Repulsion	606.38121832	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.716297	-1.083703	-0.620398
H	-2.865713	-0.411967	0.069818
H	-3.174107	-1.866093	-0.296570
H	1.899291	1.818914	0.375323
H	0.593481	-4.545037	-0.040626
H	0.080753	-2.401001	0.180715
O	-2.864135	0.819933	1.454047
H	-3.074203	1.721278	1.186458
O	0.996123	2.207854	0.648846
H	0.494728	1.447614	1.205220
H	-3.470773	0.624735	2.176255
H	0.489886	2.283701	-0.234214
O	0.366303	-4.024522	0.736914
H	1.185188	-3.984936	1.242778
O	3.126155	1.090348	-0.259353
H	2.638490	0.575683	-0.938855
O	-0.076198	-1.470072	-0.094909
H	-1.027944	-1.405515	-0.342704
O	-0.161677	0.389762	1.856670
H	-1.119002	0.600387	1.832685
H	-0.071901	-0.361004	1.217602
O	1.334683	-0.142156	-1.931532
H	0.847225	-0.737744	-1.311875
H	1.482626	-0.647262	-2.737029
O	-0.159361	2.148853	-1.645643
H	0.207937	2.845685	-2.201286
H	0.302482	1.329498	-1.927625
H	3.625206	1.747442	-0.758280

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	0.962595
O1	H2	0.974655
H4	O9	1.020687
H5	O13	0.962868
H6	O17	0.983479
O7	H11	0.963170
O7	H8	0.963408
O9	H10	1.067199
O9	H12	1.020698
O13	H14	0.963347
O15	H16	0.982049
O15	H28	0.964237
O17	H18	0.985591
O19	H20	0.980515
O19	H21	0.990009
O22	H24	0.962208
O22	H23	0.988087
O25	H27	0.981914
O25	H26	0.963962

Solvation input


CPCM Dielectric	-0.14067467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04031749	Eh
Nuclear Repulsion	606.04346674	Eh
Electronic Energy	-1293.08378423	Eh
One Electron Energy	-2141.22500416	Eh
Two Electron Energy	848.14121994	Eh
Potential Energy	-1369.65806663	Eh
Kinetic Energy	682.61774914	Eh
Virial Ratio	2.00647884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52147	0.14201	-0.37945
y	-1.01842	0.65309	-0.36533
z	-1.32980	0.27338	-1.05642
μ [Debye]			3.00048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04031749	Eh
Dispersion correction	-0.01028226	Eh
Final Single Point Energy	-686.97247638	Eh
CPCM Dielectric	-0.14067467	Eh
Nuclear Repulsion	606.04346674	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.741892	-1.084552	-0.611021
H	-2.886817	-0.413181	0.080592
H	-3.197967	-1.867299	-0.284832
H	1.900625	1.830950	0.375137
H	0.597595	-4.538305	-0.062704
H	0.070552	-2.393490	0.176823
O	-2.870515	0.815183	1.467807
H	-3.086804	1.716212	1.203848
O	0.993234	2.214098	0.640555
H	0.493027	1.452933	1.198763
H	-3.472811	0.614835	2.192393
H	0.491765	2.281263	-0.246470
O	0.370336	-4.026621	0.720651
H	1.188180	-3.989272	1.229142
O	3.138793	1.105885	-0.251066
H	2.656758	0.580588	-0.926372
O	-0.093434	-1.464345	-0.097540
H	-1.046469	-1.403928	-0.340001
O	-0.159280	0.396226	1.852044
H	-1.116754	0.606158	1.835899
H	-0.075636	-0.354752	1.211935
O	1.357279	-0.153418	-1.922335
H	0.852315	-0.741040	-1.309522
H	1.508482	-0.661018	-2.725633
O	-0.149684	2.134879	-1.658942
H	0.214736	2.833395	-2.214871
H	0.319106	1.317856	-1.935627
H	3.634667	1.761550	-0.756255

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	0.962859
O1	H2	0.974716
H4	O9	1.020102
H5	O13	0.962867
H6	O17	0.982587
O7	H11	0.963288
O7	H8	0.963488
O9	H10	1.068258
O9	H12	1.021174
O13	H14	0.963757
O15	H16	0.982005
O15	H28	0.964885
O17	H18	0.985248
O19	H20	0.980351
O19	H21	0.990305
O22	H24	0.962189
O22	H23	0.987840
O25	H27	0.981756
O25	H26	0.964253

Solvation input


CPCM Dielectric	-0.14065036Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04017805	Eh
Nuclear Repulsion	605.22825668	Eh
Electronic Energy	-1292.26843472	Eh
One Electron Energy	-2139.61189733	Eh
Two Electron Energy	847.34346260	Eh
Potential Energy	-1369.65184071	Eh
Kinetic Energy	682.61166267	Eh
Virial Ratio	2.00648761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51940	0.14514	-0.37426
y	-1.02099	0.65967	-0.36133
z	-1.31828	0.27288	-1.04540
μ [Debye]			2.96803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04017805	Eh
Dispersion correction	-0.01025493	Eh
Final Single Point Energy	-686.97248618	Eh
CPCM Dielectric	-0.14065036	Eh
Nuclear Repulsion	605.22825668	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.751831	-1.085046	-0.605399
H	-2.893845	-0.414410	0.087571
H	-3.206864	-1.867676	-0.278336
H	1.900689	1.835873	0.374752
H	0.599076	-4.533323	-0.073114
H	0.063509	-2.392259	0.174671
O	-2.873455	0.813693	1.475017
H	-3.094824	1.714097	1.213292
O	0.991537	2.216788	0.635593
H	0.491926	1.455356	1.194559
H	-3.472261	0.609611	2.201413
H	0.493056	2.279464	-0.253488
O	0.370417	-4.027251	0.713412
H	1.189082	-3.989130	1.219225
O	3.144143	1.112494	-0.246411
H	2.664805	0.582510	-0.919565
O	-0.100040	-1.462759	-0.098513
H	-1.052703	-1.401975	-0.341897
O	-0.159332	0.399774	1.848730
H	-1.117122	0.608545	1.838761
H	-0.079130	-0.351639	1.208515
O	1.366642	-0.158290	-1.918010
H	0.856960	-0.742510	-1.306289
H	1.520401	-0.668721	-2.719058
O	-0.144552	2.129136	-1.666305
H	0.218798	2.827108	-2.223039
H	0.327696	1.313169	-1.940033
H	3.636678	1.768220	-0.753674

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	0.962567
O1	H2	0.974745
H4	O9	1.019653
H5	O13	0.962817
H6	O17	0.982521
O7	H11	0.963260
O7	H8	0.963448
O9	H10	1.068566
O9	H12	1.021213
O13	H14	0.963074
O15	H16	0.981725
O15	H28	0.964304
O17	H18	0.985138
O19	H20	0.980330
O19	H21	0.990419
O22	H24	0.962216
O22	H23	0.987568
O25	H27	0.981706
O25	H26	0.963920

Solvation input


CPCM Dielectric	-0.14070071Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04013483	Eh
Nuclear Repulsion	604.94305752	Eh
Electronic Energy	-1291.98319234	Eh
One Electron Energy	-2139.03892585	Eh
Two Electron Energy	847.05573350	Eh
Potential Energy	-1369.65615018	Eh
Kinetic Energy	682.61601535	Eh
Virial Ratio	2.00648112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51597	0.14624	-0.36974
y	-1.02404	0.66229	-0.36175
z	-1.31305	0.27245	-1.04059
μ [Debye]			2.95374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04013483	Eh
Dispersion correction	-0.01024573	Eh
Final Single Point Energy	-686.97249656	Eh
CPCM Dielectric	-0.14070071	Eh
Nuclear Repulsion	604.94305752	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF204_orca
O	-2.751831	-1.085046	-0.605399
H	-2.893845	-0.414410	0.087571
H	-3.206864	-1.867676	-0.278336
H	1.900689	1.835873	0.374752
H	0.599076	-4.533323	-0.073114
H	0.063509	-2.392259	0.174671
O	-2.873455	0.813693	1.475017
H	-3.094824	1.714097	1.213292
O	0.991537	2.216788	0.635593
H	0.491926	1.455356	1.194559
H	-3.472261	0.609611	2.201413
H	0.493056	2.279464	-0.253488
O	0.370417	-4.027251	0.713412
H	1.189082	-3.989130	1.219225
O	3.144143	1.112494	-0.246411
H	2.664805	0.582510	-0.919565
O	-0.100040	-1.462759	-0.098513
H	-1.052703	-1.401975	-0.341897
O	-0.159332	0.399774	1.848730
H	-1.117122	0.608545	1.838761
H	-0.079130	-0.351639	1.208515
O	1.366642	-0.158290	-1.918010
H	0.856960	-0.742510	-1.306289
H	1.520401	-0.668721	-2.719058
O	-0.144552	2.129136	-1.666305
H	0.218798	2.827108	-2.223039
H	0.327696	1.313169	-1.940033
H	3.636678	1.768220	-0.753674

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	0.962567
O1	H2	0.974745
H4	O9	1.019653
H5	O13	0.962817
H6	O17	0.982521
O7	H11	0.963260
O7	H8	0.963448
O9	H10	1.068566
O9	H12	1.021213
O13	H14	0.963074
O15	H16	0.981725
O15	H28	0.964304
O17	H18	0.985138
O19	H20	0.980330
O19	H21	0.990419
O22	H24	0.962216
O22	H23	0.987568
O25	H27	0.981706
O25	H26	0.963920

Solvation input


CPCM Dielectric	-0.14070021Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04011889	Eh
Nuclear Repulsion	604.94305752	Eh
Electronic Energy	-1291.98317640	Eh
One Electron Energy	-2139.03796377	Eh
Two Electron Energy	847.05478736	Eh
Potential Energy	-1369.65501801	Eh
Kinetic Energy	682.61489913	Eh
Virial Ratio	2.00648275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51597	0.14631	-0.36967
y	-1.02404	0.66234	-0.36170
z	-1.31305	0.27258	-1.04046
μ [Debye]			2.95335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04011889	Eh
Dispersion correction	-0.01024573	Eh
Final Single Point Energy	-686.97248062	Eh
CPCM Dielectric	-0.14070021	Eh
Nuclear Repulsion	604.94305752	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF204_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497406
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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