/9H2O/9Agua-solo/basicity/water CONF25

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.399698	-2.576052	-0.540202
H	0.680884	-2.527817	0.410393
H	0.316317	-3.512092	-0.750443
H	1.909674	0.208425	-1.070921
H	1.676049	-1.730627	-1.314003
H	-1.863572	0.013199	0.770225
O	-1.724636	-0.908237	-0.807991
H	-2.481653	-1.360498	-1.193011
O	1.539762	1.082845	-0.664700
H	1.321008	0.891192	0.310087
H	-1.009623	-1.579517	-0.736472
H	0.621753	1.274376	-1.137945
O	2.352444	-1.098263	-1.656217
H	3.175227	-1.353393	-1.223953
O	1.216395	-2.228856	1.971425
H	0.534678	-2.542167	2.574213
O	-1.766786	0.622047	1.528417
H	-1.923316	1.499804	1.140742
O	0.856441	0.504736	1.744448
H	1.166065	1.114178	2.423998
H	-0.140655	0.581020	1.727569
O	-2.036270	3.060127	0.035593
H	-2.911456	3.342878	-0.249574
H	-1.585567	3.867808	0.303923
O	-0.679144	1.445045	-1.753805
H	-1.113033	0.587167	-1.548125
H	-1.156245	2.094144	-1.194957
H	1.139604	-1.253931	1.996588

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	0.992483
O1	H3	0.962977
H4	O9	1.032696
H5	O13	0.987170
H6	O17	0.977199
O7	H8	0.962214
O7	H11	0.983349
O9	H10	1.017248
O9	H12	1.050422
O13	H14	0.963803
O15	H28	0.978268
O15	H16	0.962422
O17	H18	0.972240
O19	H20	0.963885
O19	H21	1.000152
O22	H24	0.963059
O22	H23	0.962922
O25	H27	0.980442
O25	H26	0.983117

Solvation input


CPCM Dielectric	-0.13953175Eh
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	-687.05201031	Eh
Nuclear Repulsion	629.41346783	Eh
Electronic Energy	-1316.46547814	Eh
One Electron Energy	-2186.77903475	Eh
Two Electron Energy	870.31355661	Eh
Potential Energy	-1369.65961550	Eh
Kinetic Energy	682.60760519	Eh
Virial Ratio	2.00651092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63559	0.38006	-1.25553
y	-0.15047	0.49167	0.34120
z	1.27415	-0.23787	1.03629
μ [Debye]			4.22784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05201031	Eh
Dispersion correction	-0.01120444	Eh
Final Single Point Energy	-686.98020857	Eh
CPCM Dielectric	-0.13953175	Eh
Nuclear Repulsion	629.41346783	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.400830	-2.576101	-0.539229
H	0.681250	-2.528566	0.411650
H	0.317502	-3.512006	-0.750262
H	1.909994	0.208077	-1.069671
H	1.677243	-1.730605	-1.312071
H	-1.864101	0.012960	0.770564
O	-1.724500	-0.909073	-0.807036
H	-2.481305	-1.361665	-1.192140
O	1.539372	1.082992	-0.665116
H	1.319858	0.892568	0.309735
H	-1.008021	-1.579206	-0.738769
H	0.621710	1.273459	-1.139489
O	2.352153	-1.097957	-1.656545
H	3.176435	-1.352289	-1.226603
O	1.215170	-2.230278	1.974192
H	0.523799	-2.536405	2.569815
O	-1.766510	0.621998	1.528492
H	-1.921227	1.499871	1.140269
O	0.857013	0.504272	1.744207
H	1.166349	1.114419	2.423212
H	-0.140296	0.579178	1.728079
O	-2.036587	3.060127	0.035172
H	-2.912170	3.344581	-0.247190
H	-1.584628	3.866611	0.305249
O	-0.680056	1.444515	-1.753894
H	-1.113892	0.586748	-1.547571
H	-1.157030	2.093929	-1.195342
H	1.145686	-1.254607	1.995591

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	0.992505
O1	H3	0.963014
H4	O9	1.032716
H5	O13	0.987122
H6	O17	0.977193
O7	H8	0.962236
O7	H11	0.983403
O9	H10	1.017242
O9	H12	1.050434
O13	H14	0.963834
O15	H28	0.978376
O15	H16	0.962535
O17	H18	0.972273
O19	H20	0.963855
O19	H21	1.000248
O22	H24	0.963133
O22	H23	0.962958
O25	H27	0.980420
O25	H26	0.983131

Solvation input


CPCM Dielectric	-0.13964803Eh
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	-687.05197928	Eh
Nuclear Repulsion	629.38778907	Eh
Electronic Energy	-1316.43976835	Eh
One Electron Energy	-2186.72040045	Eh
Two Electron Energy	870.28063210	Eh
Potential Energy	-1369.65789227	Eh
Kinetic Energy	682.60591299	Eh
Virial Ratio	2.00651337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63297	0.37993	-1.25304
y	-0.14301	0.49168	0.34867
z	1.26572	-0.23881	1.02691
μ [Debye]			4.21219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05197928	Eh
Dispersion correction	-0.01120494	Eh
Final Single Point Energy	-686.98017881	Eh
CPCM Dielectric	-0.13964803	Eh
Nuclear Repulsion	629.38778907	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.400891	-2.576193	-0.539767
H	0.681193	-2.528139	0.411096
H	0.317781	-3.512207	-0.750313
H	1.909792	0.208756	-1.071748
H	1.676754	-1.730355	-1.313334
H	-1.863309	0.012875	0.770248
O	-1.724194	-0.908978	-0.807876
H	-2.481152	-1.361751	-1.192450
O	1.539567	1.082970	-0.665298
H	1.321313	0.890957	0.309517
H	-1.008867	-1.579941	-0.736195
H	0.621306	1.274209	-1.138165
O	2.352764	-1.098051	-1.656421
H	3.176044	-1.352720	-1.224828
O	1.214819	-2.228825	1.973107
H	0.527752	-2.540262	2.570825
O	-1.766259	0.621789	1.528351
H	-1.922420	1.499564	1.140504
O	0.857099	0.504895	1.744041
H	1.167058	1.114744	2.423044
H	-0.140010	0.581625	1.727113
O	-2.036399	3.060157	0.036066
H	-2.911661	3.344438	-0.247460
H	-1.584411	3.866902	0.305178
O	-0.679941	1.444676	-1.753829
H	-1.113514	0.586624	-1.548157
H	-1.157461	2.093613	-1.195165
H	1.139505	-1.253827	1.997213

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	0.992481
O1	H3	0.962995
H4	O9	1.032724
H5	O13	0.987171
H6	O17	0.977198
O7	H8	0.962230
O7	H11	0.983373
O9	H10	1.017236
O9	H12	1.050418
O13	H14	0.963804
O15	H28	0.978200
O15	H16	0.962456
O17	H18	0.972266
O19	H20	0.963865
O19	H21	1.000200
O22	H24	0.963095
O22	H23	0.962957
O25	H27	0.980434
O25	H26	0.983128

Solvation input


CPCM Dielectric	-0.13959780Eh
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	-687.05203535	Eh
Nuclear Repulsion	629.40749712	Eh
Electronic Energy	-1316.45953247	Eh
One Electron Energy	-2186.76340391	Eh
Two Electron Energy	870.30387144	Eh
Potential Energy	-1369.65949853	Eh
Kinetic Energy	682.60746318	Eh
Virial Ratio	2.00651117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63673	0.38005	-1.25668
y	-0.14802	0.49153	0.34351
z	1.27054	-0.23830	1.03224
μ [Debye]			4.22486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05203535	Eh
Dispersion correction	-0.01120493	Eh
Final Single Point Energy	-686.98023399	Eh
CPCM Dielectric	-0.1395978	Eh
Nuclear Repulsion	629.40749712	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.401490	-2.576364	-0.539961
H	0.681478	-2.528322	0.410958
H	0.318392	-3.512367	-0.750515
H	1.909803	0.208669	-1.071291
H	1.677403	-1.730555	-1.313082
H	-1.862854	0.012530	0.770572
O	-1.724025	-0.909574	-0.807353
H	-2.480860	-1.362283	-1.192231
O	1.539337	1.083229	-0.665812
H	1.320798	0.892107	0.309117
H	-1.008282	-1.580190	-0.736876
H	0.621208	1.273952	-1.139058
O	2.352837	-1.097785	-1.656502
H	3.176701	-1.352309	-1.225955
O	1.212512	-2.229200	1.973761
H	0.523697	-2.537548	2.571050
O	-1.765745	0.621760	1.528411
H	-1.921973	1.499376	1.140235
O	0.857704	0.505133	1.743653
H	1.167236	1.115018	2.422824
H	-0.139524	0.580383	1.727468
O	-2.036039	3.060181	0.036402
H	-2.911544	3.344322	-0.246504
H	-1.584305	3.866873	0.306014
O	-0.680453	1.444292	-1.754026
H	-1.114172	0.586496	-1.547620
H	-1.157104	2.093633	-1.195104
H	1.140328	-1.253913	1.996721

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	0.992446
O1	H3	0.962985
H4	O9	1.032721
H5	O13	0.987191
H6	O17	0.977196
O7	H8	0.962224
O7	H11	0.983352
O9	H10	1.017238
O9	H12	1.050380
O13	H14	0.963797
O15	H28	0.978224
O15	H16	0.962444
O17	H18	0.972264
O19	H20	0.963869
O19	H21	1.000194
O22	H24	0.963071
O22	H23	0.962954
O25	H27	0.980425
O25	H26	0.983122

Solvation input


CPCM Dielectric	-0.13958979Eh
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	-687.05201758	Eh
Nuclear Repulsion	629.41297698	Eh
Electronic Energy	-1316.46499456	Eh
One Electron Energy	-2186.77317846	Eh
Two Electron Energy	870.30818390	Eh
Potential Energy	-1369.65943385	Eh
Kinetic Energy	682.60741627	Eh
Virial Ratio	2.00651121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63485	0.38047	-1.25437
y	-0.14604	0.49156	0.34552
z	1.27002	-0.23844	1.03158
μ [Debye]			4.22045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05201758	Eh
Dispersion correction	-0.01120517	Eh
Final Single Point Energy	-686.98021688	Eh
CPCM Dielectric	-0.13958979	Eh
Nuclear Repulsion	629.41297698	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.403202	-2.576405	-0.539673
H	0.682198	-2.528335	0.411560
H	0.320429	-3.512410	-0.750403
H	1.909809	0.209359	-1.073183
H	1.678402	-1.730128	-1.312649
H	-1.862220	0.012231	0.770522
O	-1.723358	-0.910563	-0.807157
H	-2.480363	-1.363957	-1.190898
O	1.539170	1.083410	-0.666646
H	1.321564	0.891249	0.308313
H	-1.007242	-1.580800	-0.736794
H	0.620615	1.274165	-1.138925
O	2.353337	-1.097405	-1.657158
H	3.177675	-1.351103	-1.227027
O	1.209464	-2.229102	1.976153
H	0.514767	-2.535701	2.567708
O	-1.765029	0.621184	1.528556
H	-1.920976	1.499001	1.140653
O	0.858465	0.505433	1.743125
H	1.168868	1.115596	2.421655
H	-0.138575	0.582761	1.726249
O	-2.036056	3.059820	0.037375
H	-2.911487	3.345935	-0.243758
H	-1.582489	3.865338	0.307532
O	-0.681321	1.443798	-1.754046
H	-1.114161	0.585408	-1.548186
H	-1.159103	2.092449	-1.195350
H	1.138459	-1.253679	1.997736

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	0.992468
O1	H3	0.962997
H4	O9	1.032768
H5	O13	0.987199
H6	O17	0.977182
O7	H8	0.962227
O7	H11	0.983357
O9	H10	1.017263
O9	H12	1.050323
O13	H14	0.963799
O15	H28	0.978242
O15	H16	0.962572
O17	H18	0.972292
O19	H20	0.963873
O19	H21	1.000177
O22	H24	0.963103
O22	H23	0.962952
O25	H27	0.980390
O25	H26	0.983139

Solvation input


CPCM Dielectric	-0.13968902Eh
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	-687.05201233	Eh
Nuclear Repulsion	629.41152737	Eh
Electronic Energy	-1316.46353970	Eh
One Electron Energy	-2186.76524914	Eh
Two Electron Energy	870.30170944	Eh
Potential Energy	-1369.65870470	Eh
Kinetic Energy	682.60669237	Eh
Virial Ratio	2.00651227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63551	0.38053	-1.25498
y	-0.14217	0.49165	0.34948
z	1.26498	-0.23914	1.02584
μ [Debye]			4.21466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05201233	Eh
Dispersion correction	-0.01120593	Eh
Final Single Point Energy	-686.98021098	Eh
CPCM Dielectric	-0.13968902	Eh
Nuclear Repulsion	629.41152737	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.403393	-2.576467	-0.540043
H	0.681464	-2.528184	0.411457
H	0.320679	-3.512519	-0.750592
H	1.910276	0.208818	-1.071885
H	1.678363	-1.729925	-1.313301
H	-1.862139	0.012203	0.770717
O	-1.723340	-0.910803	-0.806931
H	-2.480170	-1.364025	-1.191222
O	1.539202	1.083490	-0.667099
H	1.320721	0.892861	0.307973
H	-1.007178	-1.581014	-0.736797
H	0.621075	1.273370	-1.140540
O	2.353556	-1.097229	-1.657373
H	3.177680	-1.351339	-1.227079
O	1.208573	-2.228632	1.975596
H	0.516006	-2.536440	2.568886
O	-1.764834	0.621360	1.528580
H	-1.920582	1.499109	1.140466
O	0.858723	0.505926	1.742790
H	1.168622	1.116073	2.421560
H	-0.138514	0.581215	1.726992
O	-2.035770	3.059850	0.037734
H	-2.911200	3.345448	-0.243913
H	-1.582709	3.865657	0.307862
O	-0.681585	1.443687	-1.754075
H	-1.114775	0.585613	-1.547676
H	-1.158313	2.092737	-1.194953
H	1.136823	-1.253290	1.998151

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	0.992475
O1	H3	0.962998
H4	O9	1.032763
H5	O13	0.987206
H6	O17	0.977188
O7	H8	0.962227
O7	H11	0.983356
O9	H10	1.017270
O9	H12	1.050313
O13	H14	0.963797
O15	H28	0.978238
O15	H16	0.962490
O17	H18	0.972282
O19	H20	0.963870
O19	H21	1.000200
O22	H24	0.963098
O22	H23	0.962948
O25	H27	0.980384
O25	H26	0.983130

Solvation input


CPCM Dielectric	-0.13963977Eh
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	-687.05203698	Eh
Nuclear Repulsion	629.42036449	Eh
Electronic Energy	-1316.47240146	Eh
One Electron Energy	-2186.78532387	Eh
Two Electron Energy	870.31292240	Eh
Potential Energy	-1369.65934319	Eh
Kinetic Energy	682.60730622	Eh
Virial Ratio	2.00651140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63562	0.38098	-1.25464
y	-0.14477	0.49156	0.34678
z	1.26845	-0.23877	1.02968
μ [Debye]			4.21864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05203698	Eh
Dispersion correction	-0.01120577	Eh
Final Single Point Energy	-686.98023412	Eh
CPCM Dielectric	-0.13963977	Eh
Nuclear Repulsion	629.42036449	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.404176	-2.576580	-0.540247
H	0.682172	-2.528426	0.411268
H	0.321584	-3.512608	-0.750935
H	1.910072	0.209379	-1.073494
H	1.679048	-1.729951	-1.313358
H	-1.861221	0.011709	0.771114
O	-1.722950	-0.911434	-0.806755
H	-2.479712	-1.364806	-1.191000
O	1.539136	1.083671	-0.667709
H	1.321604	0.892304	0.307440
H	-1.006852	-1.581645	-0.736139
H	0.620552	1.273747	-1.140059
O	2.353813	-1.096970	-1.657798
H	3.178204	-1.350518	-1.227686
O	1.205405	-2.228675	1.976402
H	0.511505	-2.534388	2.569163
O	-1.764166	0.621397	1.528584
H	-1.921034	1.498785	1.140109
O	0.859332	0.506347	1.742386
H	1.169132	1.116647	2.421062
H	-0.137955	0.581089	1.726867
O	-2.035265	3.059688	0.038379
H	-2.910903	3.345359	-0.242553
H	-1.582183	3.865336	0.308900
O	-0.681987	1.443295	-1.754244
H	-1.115163	0.585328	-1.547432
H	-1.158450	2.092566	-1.195179
H	1.136156	-1.253096	1.998194

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	0.992462
O1	H3	0.962995
H4	O9	1.032783
H5	O13	0.987224
H6	O17	0.977190
O7	H8	0.962226
O7	H11	0.983344
O9	H10	1.017279
O9	H12	1.050257
O13	H14	0.963796
O15	H28	0.978276
O15	H16	0.962457
O17	H18	0.972281
O19	H20	0.963869
O19	H21	1.000204
O22	H24	0.963085
O22	H23	0.962950
O25	H27	0.980369
O25	H26	0.983118

Solvation input


CPCM Dielectric	-0.13961857Eh
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	-687.05203387	Eh
Nuclear Repulsion	629.43197934	Eh
Electronic Energy	-1316.48401321	Eh
One Electron Energy	-2186.80860445	Eh
Two Electron Energy	870.32459124	Eh
Potential Energy	-1369.65941140	Eh
Kinetic Energy	682.60737753	Eh
Virial Ratio	2.00651129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63453	0.38140	-1.25313
y	-0.14364	0.49168	0.34805
z	1.26891	-0.23880	1.03012
μ [Debye]			4.21709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05203387	Eh
Dispersion correction	-0.01120606	Eh
Final Single Point Energy	-686.98023002	Eh
CPCM Dielectric	-0.13961857	Eh
Nuclear Repulsion	629.43197934	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.407170	-2.576918	-0.540735
H	0.681864	-2.527898	0.411737
H	0.325010	-3.513108	-0.750840
H	1.910553	0.209643	-1.074132
H	1.680957	-1.729680	-1.313838
H	-1.859872	0.011040	0.771683
O	-1.721817	-0.913581	-0.805683
H	-2.478600	-1.367449	-1.189303
O	1.538884	1.084307	-0.669701
H	1.321395	0.894231	0.305736
H	-1.004706	-1.582928	-0.737211
H	0.620276	1.273093	-1.142277
O	2.354675	-1.095948	-1.659062
H	3.180012	-1.349025	-1.230492
O	1.197980	-2.228077	1.979028
H	0.499265	-2.531239	2.567514
O	-1.762703	0.620736	1.529093
H	-1.919703	1.498189	1.140694
O	0.860788	0.507545	1.740883
H	1.171312	1.117527	2.419523
H	-0.136437	0.583191	1.725601
O	-2.034422	3.058977	0.040759
H	-2.910104	3.345988	-0.238661
H	-1.580082	3.863738	0.311790
O	-0.683647	1.442188	-1.754578
H	-1.116085	0.584036	-1.547038
H	-1.159200	2.091281	-1.194624
H	1.131294	-1.252305	1.999390

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	0.992503
O1	H3	0.962988
H4	O9	1.032831
H5	O13	0.987265
H6	O17	0.977160
O7	H8	0.962227
O7	H11	0.983342
O9	H10	1.017304
O9	H12	1.050147
O13	H14	0.963795
O15	H28	0.978260
O15	H16	0.962510
O17	H18	0.972330
O19	H20	0.963875
O19	H21	1.000207
O22	H24	0.963080
O22	H23	0.962949
O25	H27	0.980317
O25	H26	0.983107

Solvation input


CPCM Dielectric	-0.13967818Eh
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	-687.05203108	Eh
Nuclear Repulsion	629.45684073	Eh
Electronic Energy	-1316.50887181	Eh
One Electron Energy	-2186.85491797	Eh
Two Electron Energy	870.34604616	Eh
Potential Energy	-1369.65928406	Eh
Kinetic Energy	682.60725298	Eh
Virial Ratio	2.00651147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63301	0.38202	-1.25099
y	-0.13975	0.49197	0.35223
z	1.26630	-0.23945	1.02686
μ [Debye]			4.21009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05203108	Eh
Dispersion correction	-0.01120718	Eh
Final Single Point Energy	-686.98022415	Eh
CPCM Dielectric	-0.13967818	Eh
Nuclear Repulsion	629.45684073	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.406207	-2.576805	-0.540649
H	0.682213	-2.528372	0.411479
H	0.323751	-3.512870	-0.751226
H	1.910469	0.209768	-1.074490
H	1.680270	-1.729438	-1.313656
H	-1.860921	0.011509	0.771440
O	-1.722109	-0.912885	-0.805889
H	-2.478752	-1.366634	-1.189924
O	1.539105	1.084116	-0.669066
H	1.321612	0.893138	0.306177
H	-1.005399	-1.582552	-0.736232
H	0.620473	1.273566	-1.141389
O	2.354550	-1.096271	-1.658766
H	3.179421	-1.349506	-1.229406
O	1.199973	-2.228109	1.978179
H	0.502816	-2.531907	2.568166
O	-1.763424	0.620807	1.529121
H	-1.918604	1.498632	1.140825
O	0.860191	0.507355	1.741375
H	1.170127	1.117855	2.419811
H	-0.137129	0.582064	1.726089
O	-2.034472	3.059032	0.040141
H	-2.910215	3.345449	-0.239681
H	-1.580767	3.864124	0.311290
O	-0.682969	1.442466	-1.754478
H	-1.115352	0.584111	-1.547598
H	-1.159653	2.091311	-1.195168
H	1.132642	-1.252400	1.998791

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	0.992508
O1	H3	0.962995
H4	O9	1.032843
H5	O13	0.987246
H6	O17	0.977154
O7	H8	0.962226
O7	H11	0.983351
O9	H10	1.017288
O9	H12	1.050174
O13	H14	0.963789
O15	H28	0.978247
O15	H16	0.962500
O17	H18	0.972333
O19	H20	0.963870
O19	H21	1.000231
O22	H24	0.963090
O22	H23	0.962944
O25	H27	0.980334
O25	H26	0.983121

Solvation input


CPCM Dielectric	-0.13965679Eh
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	-687.05204145	Eh
Nuclear Repulsion	629.45136435	Eh
Electronic Energy	-1316.50340580	Eh
One Electron Energy	-2186.84440579	Eh
Two Electron Energy	870.34099999	Eh
Potential Energy	-1369.65918968	Eh
Kinetic Energy	682.60714823	Eh
Virial Ratio	2.00651164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63338	0.38228	-1.25111
y	-0.14097	0.49190	0.35092
z	1.26641	-0.23928	1.02712
μ [Debye]			4.21003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05204145	Eh
Dispersion correction	-0.01120705	Eh
Final Single Point Energy	-686.98023487	Eh
CPCM Dielectric	-0.13965679	Eh
Nuclear Repulsion	629.45136435	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF25_orca
O	0.406207	-2.576805	-0.540649
H	0.682213	-2.528372	0.411479
H	0.323751	-3.512870	-0.751226
H	1.910469	0.209768	-1.074490
H	1.680270	-1.729438	-1.313656
H	-1.860921	0.011509	0.771440
O	-1.722109	-0.912885	-0.805889
H	-2.478752	-1.366634	-1.189924
O	1.539105	1.084116	-0.669066
H	1.321612	0.893138	0.306177
H	-1.005399	-1.582552	-0.736232
H	0.620473	1.273566	-1.141389
O	2.354550	-1.096271	-1.658766
H	3.179421	-1.349506	-1.229406
O	1.199973	-2.228109	1.978179
H	0.502816	-2.531907	2.568166
O	-1.763424	0.620807	1.529121
H	-1.918604	1.498632	1.140825
O	0.860191	0.507355	1.741375
H	1.170127	1.117855	2.419811
H	-0.137129	0.582064	1.726089
O	-2.034472	3.059032	0.040141
H	-2.910215	3.345449	-0.239681
H	-1.580767	3.864124	0.311290
O	-0.682969	1.442466	-1.754478
H	-1.115352	0.584111	-1.547598
H	-1.159653	2.091311	-1.195168
H	1.132642	-1.252400	1.998791

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	0.992508
O1	H3	0.962995
H4	O9	1.032843
H5	O13	0.987246
H6	O17	0.977154
O7	H8	0.962226
O7	H11	0.983351
O9	H10	1.017288
O9	H12	1.050174
O13	H14	0.963789
O15	H28	0.978247
O15	H16	0.962500
O17	H18	0.972333
O19	H20	0.963870
O19	H21	1.000231
O22	H24	0.963090
O22	H23	0.962944
O25	H27	0.980334
O25	H26	0.983121

Solvation input


CPCM Dielectric	-0.13965896Eh
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	-687.05203906	Eh
Nuclear Repulsion	629.45136435	Eh
Electronic Energy	-1316.50340341	Eh
One Electron Energy	-2186.84434337	Eh
Two Electron Energy	870.34093996	Eh
Potential Energy	-1369.65911867	Eh
Kinetic Energy	682.60707962	Eh
Virial Ratio	2.00651174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63338	0.38237	-1.25101
y	-0.14097	0.49196	0.35098
z	1.26641	-0.23931	1.02710
μ [Debye]			4.20983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05203906	Eh
Dispersion correction	-0.01120705	Eh
Final Single Point Energy	-686.98023247	Eh
CPCM Dielectric	-0.13965896	Eh
Nuclear Repulsion	629.45136435	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497416
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