/9H2O/9Agua-solo/basicity/water CONF134

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.706033	-1.125411	1.581972
H	-2.314973	-1.799232	1.264042
H	-1.890494	-0.344370	1.024427
H	1.311527	1.102491	0.950604
H	-1.313574	0.619426	-0.891514
H	2.694414	-3.731626	1.630309
O	-3.365041	2.984226	-1.187057
H	-4.253629	2.923204	-0.819558
O	2.008787	0.417012	0.596883
H	1.507682	-0.494516	0.576504
H	-3.015666	3.804700	-0.824656
H	2.176944	0.659236	-0.381617
O	-1.761282	1.049835	-0.139535
H	-2.374976	1.718547	-0.517471
O	0.226401	2.020348	1.364930
H	-0.011617	1.777130	2.267073
O	1.788131	-3.949978	1.387749
H	1.881083	-4.521199	0.616656
O	0.674370	-1.703354	0.433230
H	-0.174188	-1.556405	0.917157
H	1.079453	-2.531826	0.790182
O	-0.188486	-0.402639	-1.981330
H	0.085336	-1.050442	-1.309072
H	-0.565915	-0.919567	-2.700642
O	2.211842	0.955725	-1.902944
H	1.382351	0.497168	-2.150386
H	2.916540	0.434957	-2.304771
H	-0.541988	1.726203	0.810272

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	0.977194
O1	H2	0.962248
H4	O9	1.039794
H5	O13	0.975278
H6	O17	0.963256
O7	H11	0.962588
O7	H8	0.963518
O9	H12	1.021965
O9	H10	1.040387
O13	H14	0.983174
O15	H16	0.964194
O15	H28	0.992264
O17	H18	0.964115
O19	H21	0.988875
O19	H20	0.987841
O22	H23	0.972912
O22	H24	0.962848
O25	H27	0.963983
O25	H26	0.979570

Solvation input


CPCM Dielectric	-0.14147702Eh
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	-687.03871065	Eh
Nuclear Repulsion	597.62567535	Eh
Electronic Energy	-1284.66438601	Eh
One Electron Energy	-2124.01714006	Eh
Two Electron Energy	839.35275406	Eh
Potential Energy	-1369.65150662	Eh
Kinetic Energy	682.61279597	Eh
Virial Ratio	2.00648379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98166	0.66592	-0.31574
y	-1.82398	0.04750	-1.77648
z	-1.13937	-0.01211	-1.15149
μ [Debye]			5.44058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03871065	Eh
Dispersion correction	-0.01018643	Eh
Final Single Point Energy	-686.97180721	Eh
CPCM Dielectric	-0.14147702	Eh
Nuclear Repulsion	597.62567535	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.705529	-1.123203	1.583768
H	-2.314090	-1.795608	1.261519
H	-1.886372	-0.340971	1.027500
H	1.310900	1.103701	0.949808
H	-1.310901	0.621267	-0.892822
H	2.695450	-3.728616	1.627267
O	-3.367059	2.982497	-1.188029
H	-4.251400	2.916080	-0.813322
O	2.006239	0.416024	0.597889
H	1.503568	-0.494888	0.577473
H	-3.017346	3.801738	-0.822980
H	2.176538	0.656715	-0.380486
O	-1.759726	1.051521	-0.141351
H	-2.373742	1.719807	-0.520248
O	0.225844	2.022481	1.365098
H	-0.012725	1.781827	2.267730
O	1.789834	-3.948531	1.384579
H	1.884522	-4.529710	0.622353
O	0.671736	-1.703058	0.430041
H	-0.176423	-1.557320	0.915677
H	1.077437	-2.532181	0.783694
O	-0.186850	-0.401297	-1.982787
H	0.084632	-1.048794	-1.309424
H	-0.564269	-0.918250	-2.702024
O	2.213814	0.953971	-1.902037
H	1.381179	0.500915	-2.149319
H	2.914740	0.425075	-2.299019
H	-0.542970	1.728472	0.810889

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	0.976742
O1	H2	0.962455
H4	O9	1.039347
H5	O13	0.975331
H6	O17	0.963016
O7	H11	0.962661
O7	H8	0.962744
O9	H12	1.021837
O9	H10	1.040603
O13	H14	0.983456
O15	H16	0.964144
O15	H28	0.992302
O17	H18	0.963184
O19	H21	0.988488
O19	H20	0.988158
O22	H23	0.972817
O22	H24	0.962802
O25	H27	0.963651
O25	H26	0.979637

Solvation input


CPCM Dielectric	-0.14154062Eh
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	-687.03874980	Eh
Nuclear Repulsion	597.70137819	Eh
Electronic Energy	-1284.74012798	Eh
One Electron Energy	-2124.15428000	Eh
Two Electron Energy	839.41415202	Eh
Potential Energy	-1369.65742153	Eh
Kinetic Energy	682.61867173	Eh
Virial Ratio	2.00647518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98064	0.66372	-0.31692
y	-1.83591	0.04432	-1.79159
z	-1.12206	-0.01031	-1.13237
μ [Debye]			5.44709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0387498	Eh
Dispersion correction	-0.01019066	Eh
Final Single Point Energy	-686.97182932	Eh
CPCM Dielectric	-0.14154062	Eh
Nuclear Repulsion	597.70137819	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.702614	-1.116454	1.586362
H	-2.311976	-1.787851	1.263013
H	-1.881340	-0.334702	1.029879
H	1.306815	1.098796	0.955813
H	-1.306367	0.625309	-0.895611
H	2.697184	-3.724577	1.621444
O	-3.370326	2.975842	-1.186575
H	-4.250294	2.902401	-0.804485
O	2.000230	0.412573	0.600034
H	1.498170	-0.499254	0.573103
H	-3.022284	3.795398	-0.820481
H	2.171540	0.658493	-0.376565
O	-1.754309	1.056235	-0.143949
H	-2.370638	1.722735	-0.523120
O	0.226670	2.029376	1.364886
H	-0.016575	1.794089	2.267612
O	1.792711	-3.948984	1.379411
H	1.890307	-4.538411	0.624999
O	0.665979	-1.704553	0.423241
H	-0.180070	-1.557243	0.912909
H	1.073545	-2.532703	0.775548
O	-0.185546	-0.398159	-1.984898
H	0.085627	-1.045922	-1.311532
H	-0.561651	-0.914686	-2.705069
O	2.215270	0.949023	-1.900365
H	1.382654	0.495064	-2.146132
H	2.915453	0.411472	-2.286626
H	-0.541052	1.736417	0.808592

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	0.976090
O1	H2	0.962627
H4	O9	1.038415
H5	O13	0.975369
H6	O17	0.962814
O7	H11	0.962720
O7	H8	0.962149
O9	H12	1.021552
O9	H10	1.041258
O13	H14	0.983796
O15	H16	0.964076
O15	H28	0.992313
O17	H18	0.962334
O19	H21	0.987959
O19	H20	0.988572
O22	H23	0.972910
O22	H24	0.962757
O25	H27	0.963543
O25	H26	0.979658

Solvation input


CPCM Dielectric	-0.14175066Eh
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	-687.03886933	Eh
Nuclear Repulsion	597.92828662	Eh
Electronic Energy	-1284.96715595	Eh
One Electron Energy	-2124.58685864	Eh
Two Electron Energy	839.61970269	Eh
Potential Energy	-1369.66334192	Eh
Kinetic Energy	682.62447259	Eh
Virial Ratio	2.00646680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97996	0.65553	-0.32443
y	-1.84742	0.03979	-1.80763
z	-1.09884	-0.00865	-1.10749
μ [Debye]			5.45115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03886933	Eh
Dispersion correction	-0.01020056	Eh
Final Single Point Energy	-686.97186232	Eh
CPCM Dielectric	-0.14175066	Eh
Nuclear Repulsion	597.92828662	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.698044	-1.108223	1.588416
H	-2.311287	-1.776583	1.266218
H	-1.875268	-0.325640	1.032742
H	1.305614	1.104000	0.953163
H	-1.298682	0.630894	-0.898852
H	2.700527	-3.720558	1.613927
O	-3.375389	2.966283	-1.183879
H	-4.251755	2.885030	-0.794498
O	1.993053	0.408542	0.606314
H	1.484342	-0.500627	0.581509
H	-3.029735	3.786547	-0.817075
H	2.172029	0.645660	-0.370815
O	-1.747119	1.061770	-0.147404
H	-2.366634	1.725481	-0.527238
O	0.226300	2.039400	1.365243
H	-0.018461	1.806472	2.268081
O	1.796591	-3.948578	1.373264
H	1.895545	-4.544988	0.624441
O	0.659633	-1.705784	0.415118
H	-0.186392	-1.560437	0.905964
H	1.069408	-2.533583	0.764590
O	-0.182078	-0.394943	-1.988026
H	0.084997	-1.043898	-1.313748
H	-0.557854	-0.909751	-2.709622
O	2.219134	0.940547	-1.894817
H	1.383545	0.492126	-2.142470
H	2.915591	0.395207	-2.277114
H	-0.540388	1.745436	0.808020

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	0.976022
O1	H2	0.962592
H4	O9	1.037564
H5	O13	0.975410
H6	O17	0.962815
O7	H11	0.962733
O7	H8	0.962412
O9	H12	1.021293
O9	H10	1.042109
O13	H14	0.984167
O15	H16	0.963992
O15	H28	0.992332
O17	H18	0.962410
O19	H21	0.987571
O19	H20	0.988845
O22	H23	0.973202
O22	H24	0.962775
O25	H27	0.963638
O25	H26	0.980113

Solvation input


CPCM Dielectric	-0.14183466Eh
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	-687.03900646	Eh
Nuclear Repulsion	598.19361481	Eh
Electronic Energy	-1285.23262128	Eh
One Electron Energy	-2125.10694715	Eh
Two Electron Energy	839.87432587	Eh
Potential Energy	-1369.66369709	Eh
Kinetic Energy	682.62469062	Eh
Virial Ratio	2.00646668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99020	0.64438	-0.34583
y	-1.85794	0.03367	-1.82428
z	-1.08874	-0.00760	-1.09633
μ [Debye]			5.48083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03900646	Eh
Dispersion correction	-0.01021121	Eh
Final Single Point Energy	-686.97188929	Eh
CPCM Dielectric	-0.14183466	Eh
Nuclear Repulsion	598.19361481	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.695076	-1.099947	1.589321
H	-2.314971	-1.762310	1.267759
H	-1.866963	-0.314708	1.034383
H	1.303428	1.102480	0.958370
H	-1.289081	0.636916	-0.901596
H	2.704879	-3.712193	1.601786
O	-3.384258	2.955819	-1.181745
H	-4.254154	2.860034	-0.778224
O	1.986657	0.403088	0.613917
H	1.474180	-0.505072	0.583381
H	-3.042445	3.776758	-0.812757
H	2.171293	0.640497	-0.361919
O	-1.738309	1.068663	-0.151087
H	-2.362859	1.727598	-0.532392
O	0.227884	2.051221	1.363755
H	-0.020453	1.825624	2.267533
O	1.800953	-3.944655	1.364664
H	1.899839	-4.553373	0.624364
O	0.650505	-1.706213	0.407064
H	-0.191944	-1.560262	0.904446
H	1.061912	-2.535623	0.750440
O	-0.176066	-0.391785	-1.991956
H	0.081657	-1.043554	-1.316108
H	-0.551766	-0.902724	-2.716455
O	2.229210	0.927479	-1.888563
H	1.385001	0.493928	-2.137833
H	2.916683	0.366089	-2.265391
H	-0.538315	1.756162	0.806257

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	0.976781
O1	H2	0.962495
H4	O9	1.036629
H5	O13	0.975436
H6	O17	0.962989
O7	H11	0.962772
O7	H8	0.963703
O9	H12	1.021131
O9	H10	1.043226
O13	H14	0.984709
O15	H16	0.964044
O15	H28	0.992434
O17	H18	0.963514
O19	H21	0.987463
O19	H20	0.989147
O22	H23	0.973650
O22	H24	0.962864
O25	H27	0.964250
O25	H26	0.981219

Solvation input


CPCM Dielectric	-0.14187777Eh
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	-687.03915125	Eh
Nuclear Repulsion	598.40740849	Eh
Electronic Energy	-1285.44655974	Eh
One Electron Energy	-2125.52904451	Eh
Two Electron Energy	840.08248477	Eh
Potential Energy	-1369.65563188	Eh
Kinetic Energy	682.61648063	Eh
Virial Ratio	2.00647900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01428	0.63417	-0.38011
y	-1.86982	0.02521	-1.84460
z	-1.06597	-0.00435	-1.07032
μ [Debye]			5.50617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03915125	Eh
Dispersion correction	-0.01022142	Eh
Final Single Point Energy	-686.97191209	Eh
CPCM Dielectric	-0.14187777	Eh
Nuclear Repulsion	598.40740849	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.696870	-1.100210	1.587960
H	-2.318099	-1.762045	1.267958
H	-1.867705	-0.315350	1.031779
H	1.304815	1.101055	0.959726
H	-1.289964	0.636631	-0.900707
H	2.704181	-3.710982	1.599518
O	-3.386173	2.955961	-1.181425
H	-4.255602	2.858898	-0.778063
O	1.988816	0.403070	0.613792
H	1.476786	-0.505221	0.582119
H	-3.045828	3.777722	-0.812877
H	2.172641	0.642032	-0.361912
O	-1.738491	1.068306	-0.149814
H	-2.364064	1.726577	-0.530281
O	0.229661	2.050698	1.362653
H	-0.019347	1.825998	2.266471
O	1.799819	-3.943357	1.363863
H	1.897355	-4.549950	0.621970
O	0.650768	-1.705531	0.409264
H	-0.192426	-1.560018	0.905447
H	1.062246	-2.534702	0.753751
O	-0.176422	-0.392150	-1.991343
H	0.081621	-1.044537	-1.316333
H	-0.551400	-0.902340	-2.716733
O	2.231081	0.926299	-1.888605
H	1.387790	0.490778	-2.136042
H	2.918969	0.366428	-2.265925
H	-0.536695	1.755901	0.805171

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	0.976999
O1	H2	0.962472
H4	O9	1.036683
H5	O13	0.975377
H6	O17	0.963017
O7	H11	0.962784
O7	H8	0.963343
O9	H12	1.021221
O9	H10	1.043154
O13	H14	0.984590
O15	H16	0.964045
O15	H28	0.992468
O17	H18	0.963262
O19	H21	0.987679
O19	H20	0.989115
O22	H23	0.973567
O22	H24	0.962857
O25	H27	0.963855
O25	H26	0.980838

Solvation input


CPCM Dielectric	-0.14187694Eh
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	-687.03913506	Eh
Nuclear Repulsion	598.38611771	Eh
Electronic Energy	-1285.42525277	Eh
One Electron Energy	-2125.48458754	Eh
Two Electron Energy	840.05933477	Eh
Potential Energy	-1369.65561406	Eh
Kinetic Energy	682.61647900	Eh
Virial Ratio	2.00647898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01602	0.63589	-0.38013
y	-1.86830	0.02576	-1.84254
z	-1.06851	-0.00524	-1.07375
μ [Debye]			5.50602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03913506	Eh
Dispersion correction	-0.01021961	Eh
Final Single Point Energy	-686.97191092	Eh
CPCM Dielectric	-0.14187694	Eh
Nuclear Repulsion	598.38611771	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.702674	-1.092497	1.583802
H	-2.329777	-1.749967	1.266088
H	-1.867817	-0.307021	1.026046
H	1.309828	1.097828	0.964903
H	-1.286396	0.640046	-0.899549
H	2.702830	-3.695886	1.580100
O	-3.403153	2.945711	-1.177033
H	-4.264041	2.833164	-0.761525
O	1.991487	0.398196	0.619429
H	1.475112	-0.508179	0.582653
H	-3.070106	3.770669	-0.808612
H	2.179721	0.637809	-0.355491
O	-1.732614	1.072423	-0.147924
H	-2.364663	1.725166	-0.526785
O	0.238610	2.058760	1.357106
H	-0.015799	1.841839	2.261312
O	1.798320	-3.934249	1.350861
H	1.894728	-4.547544	0.615192
O	0.643168	-1.702218	0.409848
H	-0.200021	-1.558430	0.907322
H	1.056803	-2.531926	0.752296
O	-0.173153	-0.388342	-1.992948
H	0.082107	-1.042787	-1.319028
H	-0.545387	-0.895435	-2.721830
O	2.247004	0.910259	-1.883786
H	1.401295	0.479184	-2.127828
H	2.929830	0.339059	-2.252078
H	-0.527418	1.764559	0.798659

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	0.977413
O1	H2	0.962532
H4	O9	1.036097
H5	O13	0.975193
H6	O17	0.963071
O7	H11	0.962917
O7	H8	0.962519
O9	H12	1.021428
O9	H10	1.043797
O13	H14	0.984426
O15	H16	0.964037
O15	H28	0.992581
O17	H18	0.962618
O19	H21	0.988322
O19	H20	0.989506
O22	H23	0.973460
O22	H24	0.962793
O25	H27	0.963410
O25	H26	0.980105

Solvation input


CPCM Dielectric	-0.14199777Eh
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	-687.03923828	Eh
Nuclear Repulsion	598.53477301	Eh
Electronic Energy	-1285.57401129	Eh
One Electron Energy	-2125.77151879	Eh
Two Electron Energy	840.19750750	Eh
Potential Energy	-1369.66047440	Eh
Kinetic Energy	682.62123612	Eh
Virial Ratio	2.00647211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02809	0.63756	-0.39053
y	-1.88086	0.01868	-1.86218
z	-1.05067	-0.00477	-1.05544
μ [Debye]			5.53048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03923828	Eh
Dispersion correction	-0.01022342	Eh
Final Single Point Energy	-686.97196189	Eh
CPCM Dielectric	-0.14199777	Eh
Nuclear Repulsion	598.53477301	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.708312	-1.086634	1.581427
H	-2.338068	-1.742392	1.265373
H	-1.868634	-0.302358	1.020542
H	1.314927	1.096846	0.966610
H	-1.284304	0.643448	-0.902045
H	2.703111	-3.686770	1.566059
O	-3.415024	2.938232	-1.172475
H	-4.270900	2.813564	-0.749571
O	1.994501	0.394459	0.623269
H	1.473606	-0.509741	0.585747
H	-3.089808	3.767178	-0.805909
H	2.186015	0.632859	-0.351276
O	-1.728052	1.075192	-0.148560
H	-2.364252	1.724895	-0.524976
O	0.245440	2.062329	1.353613
H	-0.010884	1.853109	2.259144
O	1.797498	-3.929205	1.345720
H	1.889316	-4.541932	0.609523
O	0.639078	-1.700028	0.410734
H	-0.204971	-1.554621	0.906437
H	1.050590	-2.531742	0.751975
O	-0.169726	-0.385959	-1.992866
H	0.080455	-1.041931	-1.318530
H	-0.540009	-0.890954	-2.724185
O	2.257420	0.899422	-1.880778
H	1.411004	0.471620	-2.128673
H	2.939922	0.323415	-2.242486
H	-0.521833	1.768068	0.797217

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	0.977437
O1	H2	0.962549
H4	O9	1.035882
H5	O13	0.975220
H6	O17	0.963047
O7	H11	0.962958
O7	H8	0.962764
O9	H12	1.021396
O9	H10	1.044183
O13	H14	0.984151
O15	H16	0.964086
O15	H28	0.992408
O17	H18	0.962211
O19	H21	0.988704
O19	H20	0.989587
O22	H23	0.973457
O22	H24	0.962786
O25	H27	0.963549
O25	H26	0.980248

Solvation input


CPCM Dielectric	-0.14204127Eh
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	-687.03928651	Eh
Nuclear Repulsion	598.58874481	Eh
Electronic Energy	-1285.62803133	Eh
One Electron Energy	-2125.88289249	Eh
Two Electron Energy	840.25486116	Eh
Potential Energy	-1369.66206661	Eh
Kinetic Energy	682.62278010	Eh
Virial Ratio	2.00646991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04285	0.64019	-0.40267
y	-1.88011	0.01505	-1.86506
z	-1.05267	-0.00374	-1.05641
μ [Debye]			5.54356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03928651	Eh
Dispersion correction	-0.01022349	Eh
Final Single Point Energy	-686.97198557	Eh
CPCM Dielectric	-0.14204127	Eh
Nuclear Repulsion	598.58874481	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.711164	-1.087972	1.581296
H	-2.336807	-1.745736	1.261633
H	-1.873322	-0.302952	1.022439
H	1.316759	1.098817	0.963249
H	-1.285118	0.642516	-0.902537
H	2.701085	-3.689955	1.570625
O	-3.415492	2.938385	-1.170280
H	-4.274531	2.819946	-0.753686
O	1.996820	0.395615	0.621217
H	1.475593	-0.508180	0.587098
H	-3.088871	3.766817	-0.804396
H	2.187489	0.631934	-0.353840
O	-1.729966	1.073617	-0.149154
H	-2.364317	1.724431	-0.526117
O	0.246131	2.058959	1.354442
H	-0.007915	1.846514	2.259583
O	1.795597	-3.929767	1.348177
H	1.887593	-4.539040	0.608557
O	0.640594	-1.698775	0.412670
H	-0.203153	-1.551745	0.907822
H	1.050620	-2.531004	0.754253
O	-0.169812	-0.386608	-1.991977
H	0.082044	-1.040662	-1.316567
H	-0.541303	-0.894104	-2.720839
O	2.257347	0.901797	-1.882520
H	1.411649	0.472876	-2.132179
H	2.941988	0.329598	-2.246503
H	-0.521416	1.765056	0.798564

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	0.977176
O1	H2	0.962428
H4	O9	1.036321
H5	O13	0.975358
H6	O17	0.962757
O7	H11	0.962732
O7	H8	0.962043
O9	H12	1.021243
O9	H10	1.043881
O13	H14	0.983901
O15	H16	0.963822
O15	H28	0.992224
O17	H18	0.962660
O19	H21	0.988638
O19	H20	0.989294
O22	H23	0.973343
O22	H24	0.962703
O25	H27	0.963654
O25	H26	0.980565

Solvation input


CPCM Dielectric	-0.14194517Eh
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	-687.03925533	Eh
Nuclear Repulsion	598.51305217	Eh
Electronic Energy	-1285.55230750	Eh
One Electron Energy	-2125.73498288	Eh
Two Electron Energy	840.18267538	Eh
Potential Energy	-1369.66516786	Eh
Kinetic Energy	682.62591253	Eh
Virial Ratio	2.00646524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03572	0.64361	-0.39211
y	-1.87352	0.01695	-1.85657
z	-1.06243	-0.00348	-1.06591
μ [Debye]			5.53200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03925533	Eh
Dispersion correction	-0.01022036	Eh
Final Single Point Energy	-686.97198843	Eh
CPCM Dielectric	-0.14194517	Eh
Nuclear Repulsion	598.51305217	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF134_orca
O	-1.711164	-1.087972	1.581296
H	-2.336807	-1.745736	1.261633
H	-1.873322	-0.302952	1.022439
H	1.316759	1.098817	0.963249
H	-1.285118	0.642516	-0.902537
H	2.701085	-3.689955	1.570625
O	-3.415492	2.938385	-1.170280
H	-4.274531	2.819946	-0.753686
O	1.996820	0.395615	0.621217
H	1.475593	-0.508180	0.587098
H	-3.088871	3.766817	-0.804396
H	2.187489	0.631934	-0.353840
O	-1.729966	1.073617	-0.149154
H	-2.364317	1.724431	-0.526117
O	0.246131	2.058959	1.354442
H	-0.007915	1.846514	2.259583
O	1.795597	-3.929767	1.348177
H	1.887593	-4.539040	0.608557
O	0.640594	-1.698775	0.412670
H	-0.203153	-1.551745	0.907822
H	1.050620	-2.531004	0.754253
O	-0.169812	-0.386608	-1.991977
H	0.082044	-1.040662	-1.316567
H	-0.541303	-0.894104	-2.720839
O	2.257347	0.901797	-1.882520
H	1.411649	0.472876	-2.132179
H	2.941988	0.329598	-2.246503
H	-0.521416	1.765056	0.798564

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	0.977176
O1	H2	0.962428
H4	O9	1.036321
H5	O13	0.975358
H6	O17	0.962757
O7	H11	0.962732
O7	H8	0.962043
O9	H12	1.021243
O9	H10	1.043881
O13	H14	0.983901
O15	H16	0.963822
O15	H28	0.992224
O17	H18	0.962660
O19	H21	0.988638
O19	H20	0.989294
O22	H23	0.973343
O22	H24	0.962703
O25	H27	0.963654
O25	H26	0.980565

Solvation input


CPCM Dielectric	-0.14194501Eh
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	-687.03924357	Eh
Nuclear Repulsion	598.51305217	Eh
Electronic Energy	-1285.55229574	Eh
One Electron Energy	-2125.73430081	Eh
Two Electron Energy	840.18200507	Eh
Potential Energy	-1369.66434219	Eh
Kinetic Energy	682.62509862	Eh
Virial Ratio	2.00646643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03572	0.64378	-0.39194
y	-1.87352	0.01697	-1.85655
z	-1.06243	-0.00332	-1.06575
μ [Debye]			5.53168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03924357	Eh
Dispersion correction	-0.01022036	Eh
Final Single Point Energy	-686.97197667	Eh
CPCM Dielectric	-0.14194501	Eh
Nuclear Repulsion	598.51305217	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497343
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

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