/9H2O/9Agua-solo/basicity/water CONF146

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.245421	-0.966428	-0.035314
H	-0.297346	-1.192242	0.031014
H	-1.674128	-1.748568	-0.454110
H	1.739086	0.056535	0.763173
H	3.050878	-0.547286	-2.440248
H	-1.705735	-0.575753	1.570454
O	-2.393258	-3.145275	-1.147857
H	-2.939442	-2.835134	-1.869207
O	1.815866	1.040705	0.998255
H	1.048778	1.278681	1.679420
H	-3.016675	-3.435293	-0.473544
H	1.620895	1.523511	0.114030
O	2.091163	-0.534526	-2.375507
H	1.874838	0.396645	-2.194564
O	1.495820	-1.342136	0.087416
H	2.020888	-2.087709	0.397437
O	-1.867714	-0.240662	2.482783
H	-2.704740	0.231397	2.422850
O	0.002510	1.630301	2.592125
H	0.363176	1.614039	3.487014
H	-0.709421	0.932356	2.580071
O	-1.321307	1.409526	-1.361573
H	-1.324891	0.529630	-0.915265
H	-1.534225	1.214981	-2.287808
O	1.247858	1.989175	-1.288420
H	1.411034	2.921255	-1.468421
H	0.259828	1.849331	-1.345441
H	1.763812	-1.166342	-0.854025

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	0.985354
O1	H2	0.976851
H4	O9	1.014766
H5	O13	0.961981
H6	O17	0.985326
O7	H8	0.956478
O7	H11	0.963046
O9	H10	1.053111
O9	H12	1.026143
O13	H14	0.972942
O15	H16	0.963166
O15	H28	0.994502
O17	H18	0.962831
O19	H21	0.997055
O19	H20	0.964972
O22	H23	0.986621
O22	H24	0.970100
O25	H27	0.999505
O25	H26	0.963224

Solvation input


CPCM Dielectric	-0.13924512Eh
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	-687.04171634	Eh
Nuclear Repulsion	610.92144156	Eh
Electronic Energy	-1297.96315790	Eh
One Electron Energy	-2150.43168814	Eh
Two Electron Energy	852.46853024	Eh
Potential Energy	-1369.66424848	Eh
Kinetic Energy	682.62253214	Eh
Virial Ratio	2.00647383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31850	0.71897	0.40047
y	-0.58205	0.22101	-0.36104
z	-0.95597	0.22477	-0.73120
μ [Debye]			2.30922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04171634	Eh
Dispersion correction	-0.01042575	Eh
Final Single Point Energy	-686.97383228	Eh
CPCM Dielectric	-0.13924512	Eh
Nuclear Repulsion	610.92144156	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.244498	-0.965533	-0.035643
H	-0.297046	-1.195158	0.026932
H	-1.679195	-1.746242	-0.450413
H	1.745619	0.059221	0.763145
H	3.059630	-0.541469	-2.443381
H	-1.702203	-0.574062	1.571312
O	-2.399736	-3.142150	-1.146006
H	-2.950046	-2.830737	-1.870879
O	1.812500	1.043625	0.999584
H	1.038996	1.276354	1.674781
H	-3.025535	-3.445300	-0.480318
H	1.620173	1.524502	0.114103
O	2.099279	-0.532214	-2.374545
H	1.879419	0.397722	-2.192985
O	1.498208	-1.340731	0.088971
H	2.022686	-2.087007	0.399314
O	-1.864404	-0.236956	2.482939
H	-2.702853	0.232189	2.423205
O	0.005789	1.632110	2.599033
H	0.369921	1.607485	3.491313
H	-0.709285	0.937417	2.584335
O	-1.320065	1.403309	-1.368370
H	-1.330913	0.528169	-0.915915
H	-1.529520	1.205297	-2.287639
O	1.245251	1.989231	-1.288210
H	1.405675	2.922091	-1.468070
H	0.258886	1.845242	-1.349766
H	1.765396	-1.165672	-0.852057

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	0.985141
O1	H2	0.976887
H4	O9	1.014607
H5	O13	0.962859
H6	O17	0.985400
O7	H8	0.961904
O7	H11	0.962634
O9	H10	1.052788
O9	H12	1.025821
O13	H14	0.972668
O15	H16	0.963493
O15	H28	0.993765
O17	H18	0.962633
O19	H21	0.997068
O19	H20	0.964034
O22	H23	0.985243
O22	H24	0.963398
O25	H27	0.998718
O25	H26	0.963490

Solvation input


CPCM Dielectric	-0.13895471Eh
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	-687.04179115	Eh
Nuclear Repulsion	610.81750306	Eh
Electronic Energy	-1297.85929422	Eh
One Electron Energy	-2150.22992073	Eh
Two Electron Energy	852.37062651	Eh
Potential Energy	-1369.67101054	Eh
Kinetic Energy	682.62921939	Eh
Virial Ratio	2.00646408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33602	0.71668	0.38066
y	-0.60780	0.21948	-0.38832
z	-0.97098	0.22829	-0.74269
μ [Debye]			2.33967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04179115	Eh
Dispersion correction	-0.01041973	Eh
Final Single Point Energy	-686.97394801	Eh
CPCM Dielectric	-0.13895471	Eh
Nuclear Repulsion	610.81750306	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.244817	-0.967125	-0.035129
H	-0.297763	-1.199268	0.024474
H	-1.684387	-1.746497	-0.446831
H	1.735978	0.061205	0.765506
H	3.070675	-0.534055	-2.446824
H	-1.699209	-0.570616	1.571557
O	-2.411006	-3.138653	-1.146520
H	-2.964916	-2.824637	-1.871094
O	1.810432	1.045319	0.998784
H	1.049600	1.284471	1.686320
H	-3.038711	-3.455748	-0.488917
H	1.608311	1.525875	0.115613
O	2.110110	-0.528343	-2.375003
H	1.886748	0.400261	-2.192115
O	1.501282	-1.341009	0.088080
H	2.026367	-2.085737	0.401545
O	-1.860889	-0.232745	2.482943
H	-2.699791	0.235449	2.424149
O	0.010277	1.632824	2.605116
H	0.374089	1.604553	3.496880
H	-0.703039	0.936272	2.586921
O	-1.321071	1.394161	-1.376451
H	-1.330058	0.521603	-0.921104
H	-1.525533	1.193942	-2.292862
O	1.240677	1.988881	-1.289143
H	1.398934	2.922396	-1.468140
H	0.255368	1.841940	-1.352919
H	1.774486	-1.163972	-0.850014

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	0.984957
O1	H2	0.976911
H4	O9	1.014121
H5	O13	0.963263
H6	O17	0.985354
O7	H8	0.964588
O7	H11	0.962811
O9	H10	1.052979
O9	H12	1.025562
O13	H14	0.972442
O15	H16	0.963636
O15	H28	0.992977
O17	H18	0.962507
O19	H21	0.997164
O19	H20	0.963536
O22	H23	0.984266
O22	H24	0.960053
O25	H27	0.998245
O25	H26	0.963605

Solvation input


CPCM Dielectric	-0.13871729Eh
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	-687.04178845	Eh
Nuclear Repulsion	610.57086431	Eh
Electronic Energy	-1297.61265276	Eh
One Electron Energy	-2149.74994217	Eh
Two Electron Energy	852.13728941	Eh
Potential Energy	-1369.67642621	Eh
Kinetic Energy	682.63463776	Eh
Virial Ratio	2.00645609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34289	0.71190	0.36902
y	-0.61453	0.22035	-0.39418
z	-0.95788	0.23384	-0.72403
μ [Debye]			2.29576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04178845	Eh
Dispersion correction	-0.01040783	Eh
Final Single Point Energy	-686.97399492	Eh
CPCM Dielectric	-0.13871729	Eh
Nuclear Repulsion	610.57086431	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.245822	-0.970676	-0.033647
H	-0.298980	-1.204124	0.022518
H	-1.689520	-1.748748	-0.443111
H	1.737599	0.064283	0.766263
H	3.083510	-0.525035	-2.447773
H	-1.694969	-0.566463	1.572766
O	-2.425123	-3.134928	-1.149409
H	-2.981727	-2.816529	-1.870346
O	1.806871	1.048383	0.999604
H	1.044162	1.285581	1.685968
H	-3.053413	-3.464989	-0.498211
H	1.606757	1.527756	0.115455
O	2.123064	-0.523121	-2.374740
H	1.895774	0.404298	-2.191178
O	1.504569	-1.340057	0.088205
H	2.029401	-2.083808	0.404396
O	-1.856044	-0.227453	2.483809
H	-2.695949	0.238995	2.425853
O	0.015543	1.635051	2.614822
H	0.384058	1.597104	3.504481
H	-0.700750	0.941285	2.593620
O	-1.323329	1.383297	-1.385863
H	-1.329842	0.513164	-0.926384
H	-1.521258	1.179041	-2.302746
O	1.235128	1.989603	-1.289086
H	1.389586	2.923826	-1.467622
H	0.250716	1.838042	-1.354740
H	1.782150	-1.163006	-0.848014

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	0.984848
O1	H2	0.976812
H4	O9	1.013755
H5	O13	0.963221
H6	O17	0.985329
O7	H8	0.964850
O7	H11	0.963196
O9	H10	1.053130
O9	H12	1.025458
O13	H14	0.972349
O15	H16	0.963634
O15	H28	0.992423
O17	H18	0.962483
O19	H21	0.997415
O19	H20	0.963710
O22	H23	0.984020
O22	H24	0.959985
O25	H27	0.998172
O25	H26	0.963590

Solvation input


CPCM Dielectric	-0.13856406Eh
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	-687.04177405	Eh
Nuclear Repulsion	610.17964241	Eh
Electronic Energy	-1297.22141646	Eh
One Electron Energy	-2148.98118115	Eh
Two Electron Energy	851.75976469	Eh
Potential Energy	-1369.67745351	Eh
Kinetic Energy	682.63567946	Eh
Virial Ratio	2.00645453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34252	0.70773	0.36521
y	-0.63198	0.22061	-0.41137
z	-0.96044	0.23933	-0.72111
μ [Debye]			2.30535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04177405	Eh
Dispersion correction	-0.01039299	Eh
Final Single Point Energy	-686.97405062	Eh
CPCM Dielectric	-0.13856406	Eh
Nuclear Repulsion	610.17964241	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.247881	-0.979473	-0.031922
H	-0.301202	-1.212584	0.021897
H	-1.694343	-1.755758	-0.441433
H	1.738103	0.069260	0.767240
H	3.104162	-0.511685	-2.444359
H	-1.689833	-0.561975	1.574518
O	-2.449232	-3.132184	-1.155544
H	-3.006282	-2.805881	-1.870896
O	1.802924	1.053172	1.000222
H	1.042660	1.288148	1.690937
H	-3.078022	-3.465398	-0.507350
H	1.599749	1.531681	0.116382
O	2.143899	-0.513136	-2.374047
H	1.912473	0.413034	-2.189864
O	1.509354	-1.338277	0.088028
H	2.036189	-2.079536	0.406436
O	-1.849345	-0.220996	2.485109
H	-2.688179	0.247423	2.427481
O	0.023851	1.635854	2.628750
H	0.396495	1.593140	3.516722
H	-0.691964	0.941149	2.606272
O	-1.326057	1.364799	-1.400720
H	-1.333545	0.497454	-0.934964
H	-1.518020	1.154896	-2.319689
O	1.227185	1.991250	-1.288868
H	1.375305	2.926610	-1.466338
H	0.244366	1.831247	-1.362124
H	1.789394	-1.161424	-0.846874

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	0.984706
O1	H2	0.976442
H4	O9	1.013196
H5	O13	0.962835
H6	O17	0.985336
O7	H8	0.963591
O7	H11	0.962582
O9	H10	1.053709
O9	H12	1.025390
O13	H14	0.972251
O15	H16	0.963537
O15	H28	0.991837
O17	H18	0.962486
O19	H21	0.997753
O19	H20	0.963941
O22	H23	0.984516
O22	H24	0.961984
O25	H27	0.998449
O25	H26	0.963501

Solvation input


CPCM Dielectric	-0.13830735Eh
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	-687.04171729	Eh
Nuclear Repulsion	609.50783907	Eh
Electronic Energy	-1296.54955636	Eh
One Electron Energy	-2147.65351101	Eh
Two Electron Energy	851.10395465	Eh
Potential Energy	-1369.67366721	Eh
Kinetic Energy	682.63194992	Eh
Virial Ratio	2.00645995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34207	0.69940	0.35733
y	-0.63429	0.22523	-0.40906
z	-0.95343	0.25018	-0.70325
μ [Debye]			2.25859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04171729	Eh
Dispersion correction	-0.01036755	Eh
Final Single Point Energy	-686.97411497	Eh
CPCM Dielectric	-0.13830735	Eh
Nuclear Repulsion	609.50783907	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.252301	-0.999009	-0.027148
H	-0.306685	-1.236734	0.014115
H	-1.712661	-1.769191	-0.432269
H	1.733150	0.079096	0.769614
H	3.150666	-0.478925	-2.434072
H	-1.674778	-0.554792	1.581872
O	-2.504826	-3.120790	-1.169799
H	-3.063990	-2.777618	-1.873594
O	1.795716	1.062423	1.000066
H	1.046701	1.296599	1.705804
H	-3.131239	-3.469171	-0.527081
H	1.582702	1.539626	0.117711
O	2.190202	-0.491005	-2.371185
H	1.946449	0.431637	-2.185624
O	1.518495	-1.335045	0.085982
H	2.049324	-2.069973	0.412304
O	-1.830224	-0.205383	2.489762
H	-2.669750	0.262012	2.432104
O	0.046652	1.639553	2.659467
H	0.424523	1.574548	3.544753
H	-0.680373	0.955297	2.625747
O	-1.333432	1.319946	-1.437467
H	-1.334844	0.456378	-0.963275
H	-1.510616	1.099138	-2.359218
O	1.206890	1.993867	-1.288986
H	1.342530	2.931382	-1.464840
H	0.226741	1.819208	-1.368562
H	1.817264	-1.152182	-0.840915

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	0.984497
O1	H2	0.975913
H4	O9	1.011906
H5	O13	0.962596
H6	O17	0.985147
O7	H8	0.962164
O7	H11	0.962730
O9	H10	1.055428
O9	H12	1.025499
O13	H14	0.972171
O15	H16	0.963527
O15	H28	0.990878
O17	H18	0.962594
O19	H21	0.998954
O19	H20	0.964750
O22	H23	0.985195
O22	H24	0.964249
O25	H27	0.998764
O25	H26	0.963461

Solvation input


CPCM Dielectric	-0.13776226Eh
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	-687.04153443	Eh
Nuclear Repulsion	608.06882164	Eh
Electronic Energy	-1295.11035607	Eh
One Electron Energy	-2144.82081234	Eh
Two Electron Energy	849.71045627	Eh
Potential Energy	-1369.66156244	Eh
Kinetic Energy	682.62002801	Eh
Virial Ratio	2.00647726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34837	0.68000	0.33163
y	-0.64335	0.23437	-0.40898
z	-0.92667	0.27388	-0.65279
μ [Debye]			2.13175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04153443	Eh
Dispersion correction	-0.01031282	Eh
Final Single Point Energy	-686.97417155	Eh
CPCM Dielectric	-0.13776226	Eh
Nuclear Repulsion	608.06882164	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.253189	-1.004177	-0.026111
H	-0.307834	-1.243110	0.011777
H	-1.716155	-1.772234	-0.431748
H	1.732318	0.082004	0.769958
H	3.163142	-0.467632	-2.424942
H	-1.673011	-0.553778	1.583784
O	-2.517880	-3.117254	-1.173403
H	-3.078262	-2.763592	-1.871842
O	1.794166	1.065355	0.999949
H	1.048256	1.298671	1.709762
H	-3.141835	-3.468724	-0.529788
H	1.576959	1.542196	0.118486
O	2.202134	-0.486245	-2.368772
H	1.950779	0.434634	-2.184157
O	1.519986	-1.333508	0.085267
H	2.053056	-2.066082	0.413313
O	-1.827759	-0.202191	2.490737
H	-2.665988	0.267280	2.431794
O	0.050870	1.638512	2.664782
H	0.432887	1.570696	3.547760
H	-0.672261	0.950532	2.631284
O	-1.333768	1.308861	-1.447015
H	-1.337044	0.448221	-0.967358
H	-1.507656	1.081934	-2.367140
O	1.203078	1.995474	-1.288595
H	1.331299	2.934424	-1.463039
H	0.225255	1.810933	-1.378807
H	1.820763	-1.150282	-0.840605

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	0.984272
O1	H2	0.975818
H4	O9	1.011781
H5	O13	0.962828
H6	O17	0.984949
O7	H8	0.962768
O7	H11	0.962856
O9	H10	1.055771
O9	H12	1.025443
O13	H14	0.972255
O15	H16	0.963557
O15	H28	0.990595
O17	H18	0.962551
O19	H21	0.998678
O19	H20	0.964462
O22	H23	0.985283
O22	H24	0.963516
O25	H27	0.999165
O25	H26	0.963586

Solvation input


CPCM Dielectric	-0.13776699Eh
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	-687.04152095	Eh
Nuclear Repulsion	607.82324073	Eh
Electronic Energy	-1294.86476169	Eh
One Electron Energy	-2144.32544613	Eh
Two Electron Energy	849.46068445	Eh
Potential Energy	-1369.66180646	Eh
Kinetic Energy	682.62028551	Eh
Virial Ratio	2.00647686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34956	0.67463	0.32507
y	-0.64402	0.23803	-0.40600
z	-0.91669	0.27896	-0.63774
μ [Debye]			2.09172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04152095	Eh
Dispersion correction	-0.01030511	Eh
Final Single Point Energy	-686.97420056	Eh
CPCM Dielectric	-0.13776699	Eh
Nuclear Repulsion	607.82324073	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.252366	-1.001878	-0.027276
H	-0.306927	-1.239897	0.013585
H	-1.711541	-1.770597	-0.435474
H	1.733938	0.080604	0.768223
H	3.155463	-0.471638	-2.418707
H	-1.676958	-0.556444	1.582819
O	-2.509037	-3.117819	-1.170396
H	-3.067525	-2.762376	-1.869623
O	1.796644	1.064198	0.998573
H	1.048856	1.296847	1.706130
H	-3.132398	-3.461014	-0.522503
H	1.579681	1.541105	0.117141
O	2.194235	-0.489055	-2.366400
H	1.944105	0.432111	-2.183013
O	1.517148	-1.333357	0.085122
H	2.051278	-2.065815	0.411570
O	-1.831452	-0.206004	2.490025
H	-2.668973	0.264673	2.430921
O	0.048097	1.635939	2.657620
H	0.430011	1.569698	3.540181
H	-0.673508	0.946771	2.625593
O	-1.332657	1.313990	-1.443252
H	-1.336834	0.453616	-0.963824
H	-1.505312	1.085914	-2.362097
O	1.204523	1.995239	-1.288864
H	1.333425	2.933891	-1.463409
H	0.226805	1.813041	-1.374846
H	1.813580	-1.150834	-0.842517

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	0.984071
O1	H2	0.975796
H4	O9	1.012151
H5	O13	0.962808
H6	O17	0.984733
O7	H8	0.962895
O7	H11	0.962355
O9	H10	1.055438
O9	H12	1.025395
O13	H14	0.971979
O15	H16	0.963513
O15	H28	0.990808
O17	H18	0.962534
O19	H21	0.998345
O19	H20	0.963930
O22	H23	0.984943
O22	H24	0.962343
O25	H27	0.998259
O25	H26	0.963405

Solvation input


CPCM Dielectric	-0.13797860Eh
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	-687.04161529	Eh
Nuclear Repulsion	608.26965400	Eh
Electronic Energy	-1295.31126930	Eh
One Electron Energy	-2145.19005302	Eh
Two Electron Energy	849.87878372	Eh
Potential Energy	-1369.67504152	Eh
Kinetic Energy	682.63342623	Eh
Virial Ratio	2.00645762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34312	0.67751	0.33438
y	-0.63484	0.23747	-0.39736
z	-0.91238	0.27509	-0.63729
μ [Debye]			2.08960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04161529	Eh
Dispersion correction	-0.01032268	Eh
Final Single Point Energy	-686.97421418	Eh
CPCM Dielectric	-0.1379786	Eh
Nuclear Repulsion	608.269654	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF146_orca
O	-1.252366	-1.001878	-0.027276
H	-0.306927	-1.239897	0.013585
H	-1.711541	-1.770597	-0.435474
H	1.733938	0.080604	0.768223
H	3.155463	-0.471638	-2.418707
H	-1.676958	-0.556444	1.582819
O	-2.509037	-3.117819	-1.170396
H	-3.067525	-2.762376	-1.869623
O	1.796644	1.064198	0.998573
H	1.048856	1.296847	1.706130
H	-3.132398	-3.461014	-0.522503
H	1.579681	1.541105	0.117141
O	2.194235	-0.489055	-2.366400
H	1.944105	0.432111	-2.183013
O	1.517148	-1.333357	0.085122
H	2.051278	-2.065815	0.411570
O	-1.831452	-0.206004	2.490025
H	-2.668973	0.264673	2.430921
O	0.048097	1.635939	2.657620
H	0.430011	1.569698	3.540181
H	-0.673508	0.946771	2.625593
O	-1.332657	1.313990	-1.443252
H	-1.336834	0.453616	-0.963824
H	-1.505312	1.085914	-2.362097
O	1.204523	1.995239	-1.288864
H	1.333425	2.933891	-1.463409
H	0.226805	1.813041	-1.374846
H	1.813580	-1.150834	-0.842517

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	0.984071
O1	H2	0.975796
H4	O9	1.012151
H5	O13	0.962808
H6	O17	0.984733
O7	H8	0.962895
O7	H11	0.962355
O9	H10	1.055438
O9	H12	1.025395
O13	H14	0.971979
O15	H16	0.963513
O15	H28	0.990808
O17	H18	0.962534
O19	H21	0.998345
O19	H20	0.963930
O22	H23	0.984943
O22	H24	0.962343
O25	H27	0.998259
O25	H26	0.963405

Solvation input


CPCM Dielectric	-0.13797837Eh
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	-687.04158519	Eh
Nuclear Repulsion	608.26965400	Eh
Electronic Energy	-1295.31123919	Eh
One Electron Energy	-2145.18848276	Eh
Two Electron Energy	849.87724356	Eh
Potential Energy	-1369.67314289	Eh
Kinetic Energy	682.63155770	Eh
Virial Ratio	2.00646033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34312	0.67743	0.33431
y	-0.63484	0.23740	-0.39743
z	-0.91238	0.27484	-0.63754
μ [Debye]			2.09010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04158519	Eh
Dispersion correction	-0.01032268	Eh
Final Single Point Energy	-686.97418408	Eh
CPCM Dielectric	-0.13797837	Eh
Nuclear Repulsion	608.269654	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF146_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497366
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 )

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