/9H2O/9Agua-solo/basicity/water CONF38

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.913308	-0.913986	0.240141
H	-2.047648	-0.212706	-0.434518
H	-2.727488	-1.426312	0.269333
H	1.995422	1.210917	1.381620
H	-3.516068	0.767162	-4.307794
H	1.910045	-2.658420	2.375556
O	-1.937713	1.046045	-1.633145
H	-2.346696	1.889502	-1.412779
O	1.087499	1.601301	1.108974
H	0.397802	1.047800	1.637940
H	-2.211675	0.842633	-2.561118
H	0.948334	1.350626	0.101843
O	-2.608401	0.483518	-4.164651
H	-2.084184	1.082901	-4.708446
O	3.241070	0.418434	1.814938
H	2.818843	-0.461381	1.942981
O	1.674195	-1.789584	2.035769
H	1.350463	-1.933857	1.121119
O	-0.506642	0.071711	2.384106
H	-1.115941	-0.261632	1.690390
H	0.123660	-0.659126	2.511008
O	0.583084	-1.820517	-0.478860
H	-0.357874	-1.656331	-0.258300
H	0.585905	-2.587545	-1.060534
O	0.753161	0.893651	-1.270788
H	-0.201821	1.036139	-1.465787
H	0.827473	-0.075134	-1.168703
H	3.470348	0.715396	2.703976

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	0.962403
O1	H2	0.982347
H4	O9	1.025212
H5	O13	0.961667
H6	O17	0.962266
O7	H8	0.962937
O7	H11	0.988719
O9	H10	1.030461
O9	H12	1.047147
O13	H14	0.964249
O15	H28	0.964958
O15	H16	0.984248
O17	H18	0.980919
O19	H21	0.973400
O19	H20	0.981634
O22	H24	0.962645
O22	H23	0.980309
O25	H27	0.976979
O25	H26	0.985047

Solvation input


CPCM Dielectric	-0.13741263Eh
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	-687.04764858	Eh
Nuclear Repulsion	610.74173520	Eh
Electronic Energy	-1297.78938378	Eh
One Electron Energy	-2150.03284142	Eh
Two Electron Energy	852.24345764	Eh
Potential Energy	-1369.64259773	Eh
Kinetic Energy	682.59494915	Eh
Virial Ratio	2.00652319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45554	0.06443	-2.39110
y	-1.62918	0.38594	-1.24324
z	-1.42218	-0.01871	-1.44089
μ [Debye]			7.76775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04764858	Eh
Dispersion correction	-0.01082509	Eh
Final Single Point Energy	-686.97574148	Eh
CPCM Dielectric	-0.13741263	Eh
Nuclear Repulsion	610.7417352	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.912985	-0.914835	0.239933
H	-2.046957	-0.215470	-0.436905
H	-2.726439	-1.428036	0.269066
H	1.994320	1.212198	1.384320
H	-3.517410	0.771542	-4.305204
H	1.911634	-2.658141	2.374763
O	-1.936777	1.044997	-1.633654
H	-2.345878	1.887410	-1.410050
O	1.087055	1.602025	1.108539
H	0.396026	1.048720	1.635666
H	-2.211481	0.844708	-2.561807
H	0.951092	1.350248	0.101182
O	-2.609128	0.484377	-4.165269
H	-2.085433	1.081374	-4.710205
O	3.239781	0.418862	1.814943
H	2.817814	-0.461101	1.943485
O	1.673683	-1.789403	2.036335
H	1.348994	-1.933285	1.121939
O	-0.507976	0.073202	2.383525
H	-1.116809	-0.261984	1.690298
H	0.122855	-0.656852	2.511931
O	0.583360	-1.821039	-0.478741
H	-0.357552	-1.656425	-0.257998
H	0.585908	-2.588021	-1.060477
O	0.754369	0.892433	-1.270987
H	-0.200713	1.035718	-1.464860
H	0.827908	-0.076305	-1.167956
H	3.472587	0.714282	2.702462

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	0.962253
O1	H2	0.982430
H4	O9	1.025256
H5	O13	0.962820
H6	O17	0.962216
O7	H8	0.962820
O7	H11	0.988456
O9	H10	1.030306
O9	H12	1.047209
O13	H14	0.963129
O15	H28	0.963930
O15	H16	0.984334
O17	H18	0.980941
O19	H21	0.973352
O19	H20	0.981627
O22	H24	0.962645
O22	H23	0.980378
O25	H27	0.976973
O25	H26	0.985038

Solvation input


CPCM Dielectric	-0.13743369Eh
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	-687.04773542	Eh
Nuclear Repulsion	610.74902535	Eh
Electronic Energy	-1297.79676077	Eh
One Electron Energy	-2150.04543472	Eh
Two Electron Energy	852.24867395	Eh
Potential Energy	-1369.64674575	Eh
Kinetic Energy	682.59901033	Eh
Virial Ratio	2.00651733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45151	0.06416	-2.38735
y	-1.62930	0.38604	-1.24326
z	-1.41739	-0.01851	-1.43590
μ [Debye]			7.75434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04773542	Eh
Dispersion correction	-0.01082499	Eh
Final Single Point Energy	-686.97583759	Eh
CPCM Dielectric	-0.13743369	Eh
Nuclear Repulsion	610.74902535	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.911802	-0.917099	0.238937
H	-2.046687	-0.215425	-0.435424
H	-2.725205	-1.430180	0.267967
H	1.995996	1.210562	1.379163
H	-3.519555	0.773796	-4.304664
H	1.911271	-2.657330	2.375090
O	-1.935583	1.043695	-1.633379
H	-2.344308	1.886294	-1.410305
O	1.088029	1.602526	1.108567
H	0.398529	1.050886	1.639120
H	-2.211869	0.841785	-2.560500
H	0.945841	1.350674	0.102042
O	-2.610247	0.486768	-4.165770
H	-2.087760	1.084762	-4.709375
O	3.239912	0.418839	1.816052
H	2.817516	-0.461201	1.943481
O	1.673513	-1.788633	2.036512
H	1.349664	-1.932554	1.121807
O	-0.509626	0.074947	2.382852
H	-1.117840	-0.259043	1.688472
H	0.120091	-0.655830	2.511550
O	0.583861	-1.821688	-0.478676
H	-0.357119	-1.657151	-0.257907
H	0.586617	-2.588785	-1.060264
O	0.756152	0.890965	-1.270385
H	-0.198491	1.033050	-1.467063
H	0.830539	-0.077728	-1.166941
H	3.470411	0.714304	2.703323

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	0.962143
O1	H2	0.982498
H4	O9	1.025311
H5	O13	0.963596
H6	O17	0.962184
O7	H8	0.962700
O7	H11	0.988259
O9	H10	1.030147
O9	H12	1.047253
O13	H14	0.962339
O15	H28	0.963161
O15	H16	0.984442
O17	H18	0.980957
O19	H21	0.973212
O19	H20	0.981650
O22	H24	0.962647
O22	H23	0.980436
O25	H27	0.977036
O25	H26	0.984994

Solvation input


CPCM Dielectric	-0.13740765Eh
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	-687.04767300	Eh
Nuclear Repulsion	610.74957021	Eh
Electronic Energy	-1297.79724321	Eh
One Electron Energy	-2150.04102128	Eh
Two Electron Energy	852.24377807	Eh
Potential Energy	-1369.64794786	Eh
Kinetic Energy	682.60027487	Eh
Virial Ratio	2.00651538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45879	0.06356	-2.39522
y	-1.62852	0.38672	-1.24181
z	-1.41761	-0.01818	-1.43579
μ [Debye]			7.76837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.047673	Eh
Dispersion correction	-0.01082558	Eh
Final Single Point Energy	-686.97578298	Eh
CPCM Dielectric	-0.13740765	Eh
Nuclear Repulsion	610.74957021	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.911716	-0.917398	0.239015
H	-2.046416	-0.216139	-0.435785
H	-2.725053	-1.430685	0.267915
H	1.995357	1.211472	1.381744
H	-3.519894	0.774066	-4.305172
H	1.911169	-2.657137	2.375316
O	-1.935643	1.043440	-1.633029
H	-2.344372	1.886104	-1.410058
O	1.087914	1.602633	1.108145
H	0.397228	1.050671	1.636737
H	-2.211391	0.841740	-2.560399
H	0.949234	1.350271	0.101262
O	-2.611001	0.487386	-4.165569
H	-2.088026	1.085588	-4.709154
O	3.239652	0.418843	1.815723
H	2.817251	-0.461153	1.943372
O	1.673579	-1.788471	2.036495
H	1.349815	-1.932585	1.121798
O	-0.509914	0.075402	2.382717
H	-1.118369	-0.259143	1.688821
H	0.119902	-0.655233	2.511615
O	0.583875	-1.821825	-0.478485
H	-0.357171	-1.657369	-0.257880
H	0.586804	-2.588930	-1.060062
O	0.756283	0.890490	-1.270688
H	-0.198536	1.033120	-1.465971
H	0.830275	-0.078253	-1.167291
H	3.471012	0.714300	2.703147

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	0.962193
O1	H2	0.982478
H4	O9	1.025337
H5	O13	0.963203
H6	O17	0.962200
O7	H8	0.962735
O7	H11	0.988299
O9	H10	1.030106
O9	H12	1.047250
O13	H14	0.962722
O15	H28	0.963506
O15	H16	0.984434
O17	H18	0.980950
O19	H21	0.973196
O19	H20	0.981646
O22	H24	0.962648
O22	H23	0.980449
O25	H27	0.977051
O25	H26	0.984966

Solvation input


CPCM Dielectric	-0.13739487Eh
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	-687.04765912	Eh
Nuclear Repulsion	610.75199490	Eh
Electronic Energy	-1297.79965402	Eh
One Electron Energy	-2150.04771215	Eh
Two Electron Energy	852.24805812	Eh
Potential Energy	-1369.64680561	Eh
Kinetic Energy	682.59914649	Eh
Virial Ratio	2.00651702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45575	0.06413	-2.39162
y	-1.62899	0.38697	-1.24202
z	-1.41662	-0.01810	-1.43472
μ [Debye]			7.76014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04765912	Eh
Dispersion correction	-0.01082545	Eh
Final Single Point Energy	-686.97576774	Eh
CPCM Dielectric	-0.13739487	Eh
Nuclear Repulsion	610.7519949	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.910927	-0.918809	0.238296
H	-2.045173	-0.220661	-0.439808
H	-2.723322	-1.433741	0.267118
H	1.995141	1.212105	1.382753
H	-3.522008	0.780602	-4.300955
H	1.913995	-2.656548	2.374475
O	-1.934023	1.041529	-1.633598
H	-2.342772	1.883092	-1.406126
O	1.088170	1.603443	1.107310
H	0.396489	1.052643	1.635483
H	-2.210499	0.844558	-2.561742
H	0.951046	1.349602	0.100542
O	-2.614431	0.488896	-4.166449
H	-2.090658	1.085973	-4.711420
O	3.238477	0.418579	1.815532
H	2.815422	-0.460997	1.944061
O	1.672686	-1.788093	2.037681
H	1.347900	-1.931848	1.123280
O	-0.512112	0.077937	2.381874
H	-1.119019	-0.258569	1.687608
H	0.117541	-0.652253	2.513731
O	0.584548	-1.822614	-0.477793
H	-0.356625	-1.657769	-0.257537
H	0.587489	-2.589821	-1.059231
O	0.757969	0.888551	-1.270807
H	-0.196564	1.031056	-1.467189
H	0.831642	-0.080077	-1.165710
H	3.471467	0.714438	2.702906

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	0.962274
O1	H2	0.982475
H4	O9	1.025481
H5	O13	0.962746
H6	O17	0.962224
O7	H8	0.962833
O7	H11	0.988275
O9	H10	1.029937
O9	H12	1.047292
O13	H14	0.963241
O15	H28	0.963976
O15	H16	0.984454
O17	H18	0.980959
O19	H21	0.973153
O19	H20	0.981620
O22	H24	0.962645
O22	H23	0.980558
O25	H27	0.977094
O25	H26	0.984889

Solvation input


CPCM Dielectric	-0.13747641Eh
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	-687.04764094	Eh
Nuclear Repulsion	610.74386010	Eh
Electronic Energy	-1297.79150103	Eh
One Electron Energy	-2150.03013421	Eh
Two Electron Energy	852.23863317	Eh
Potential Energy	-1369.64541528	Eh
Kinetic Energy	682.59777434	Eh
Virial Ratio	2.00651902

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44887	0.06432	-2.38455
y	-1.62621	0.38768	-1.23853
z	-1.41075	-0.01797	-1.42872
μ [Debye]			7.73528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04764094	Eh
Dispersion correction	-0.01082549	Eh
Final Single Point Energy	-686.97575257	Eh
CPCM Dielectric	-0.13747641	Eh
Nuclear Repulsion	610.7438601	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.909942	-0.920433	0.237369
H	-2.044873	-0.219311	-0.437578
H	-2.722672	-1.434778	0.265764
H	1.994969	1.212355	1.383434
H	-3.523550	0.780706	-4.301251
H	1.912977	-2.656131	2.375476
O	-1.933252	1.040853	-1.633409
H	-2.341912	1.882809	-1.407539
O	1.088256	1.603659	1.106760
H	0.395908	1.053100	1.634069
H	-2.210984	0.841345	-2.560555
H	0.952480	1.349322	0.099883
O	-2.615084	0.491160	-4.166381
H	-2.092740	1.089394	-4.710927
O	3.237956	0.418992	1.815952
H	2.815461	-0.461071	1.943567
O	1.673050	-1.787657	2.037830
H	1.348774	-1.931720	1.123284
O	-0.513134	0.078957	2.381441
H	-1.120188	-0.257803	1.687399
H	0.116537	-0.651097	2.513181
O	0.585118	-1.823100	-0.477532
H	-0.356097	-1.658496	-0.257112
H	0.588174	-2.590349	-1.058915
O	0.758975	0.887402	-1.271067
H	-0.195684	1.030643	-1.466181
H	0.832041	-0.081309	-1.165981
H	3.471290	0.713764	2.703317

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	0.962230
O1	H2	0.982513
H4	O9	1.025571
H5	O13	0.962984
H6	O17	0.962194
O7	H8	0.962762
O7	H11	0.988199
O9	H10	1.029813
O9	H12	1.047341
O13	H14	0.962942
O15	H28	0.963718
O15	H16	0.984530
O17	H18	0.980971
O19	H21	0.973047
O19	H20	0.981640
O22	H24	0.962646
O22	H23	0.980594
O25	H27	0.977130
O25	H26	0.984866

Solvation input


CPCM Dielectric	-0.13741628Eh
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	-687.04771771	Eh
Nuclear Repulsion	610.75468914	Eh
Electronic Energy	-1297.80240685	Eh
One Electron Energy	-2150.05217641	Eh
Two Electron Energy	852.24976956	Eh
Potential Energy	-1369.64752403	Eh
Kinetic Energy	682.59980632	Eh
Virial Ratio	2.00651613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45295	0.06361	-2.38934
y	-1.62727	0.38783	-1.23945
z	-1.40795	-0.01775	-1.42570
μ [Debye]			7.74218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04771771	Eh
Dispersion correction	-0.01082585	Eh
Final Single Point Energy	-686.97583091	Eh
CPCM Dielectric	-0.13741628	Eh
Nuclear Repulsion	610.75468914	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.909442	-0.921451	0.237204
H	-2.043972	-0.222109	-0.439715
H	-2.721655	-1.436574	0.265536
H	1.995226	1.211977	1.382788
H	-3.525631	0.783988	-4.301539
H	1.913438	-2.655776	2.375958
O	-1.932657	1.039828	-1.633245
H	-2.341052	1.881548	-1.406129
O	1.088662	1.603868	1.106067
H	0.395982	1.053955	1.633318
H	-2.210407	0.841893	-2.560690
H	0.952629	1.349187	0.099274
O	-2.617477	0.493422	-4.165984
H	-2.094224	1.090467	-4.710721
O	3.237480	0.418784	1.816323
H	2.814322	-0.460865	1.945065
O	1.672896	-1.787417	2.038473
H	1.349635	-1.931470	1.123557
O	-0.514219	0.080376	2.380943
H	-1.121346	-0.256209	1.686881
H	0.114764	-0.650073	2.513090
O	0.585543	-1.823471	-0.476733
H	-0.355873	-1.659015	-0.256862
H	0.589107	-2.590722	-1.058124
O	0.760140	0.886114	-1.271337
H	-0.194583	1.029257	-1.466195
H	0.833242	-0.082622	-1.166055
H	3.471325	0.714317	2.703147

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	0.962208
O1	H2	0.982546
H4	O9	1.025676
H5	O13	0.963093
H6	O17	0.962187
O7	H8	0.962736
O7	H11	0.988169
O9	H10	1.029662
O9	H12	1.047377
O13	H14	0.962806
O15	H28	0.963577
O15	H16	0.984591
O17	H18	0.980979
O19	H21	0.972953
O19	H20	0.981639
O22	H24	0.962654
O22	H23	0.980639
O25	H27	0.977178
O25	H26	0.984863

Solvation input


CPCM Dielectric	-0.13739637Eh
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	-687.04765654	Eh
Nuclear Repulsion	610.75638286	Eh
Electronic Energy	-1297.80403940	Eh
One Electron Energy	-2150.05480074	Eh
Two Electron Energy	852.25076134	Eh
Potential Energy	-1369.64713222	Eh
Kinetic Energy	682.59947568	Eh
Virial Ratio	2.00651653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45034	0.06365	-2.38668
y	-1.62784	0.38797	-1.23988
z	-1.40988	-0.01834	-1.42822
μ [Debye]			7.74033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04765654	Eh
Dispersion correction	-0.01082581	Eh
Final Single Point Energy	-686.9757723	Eh
CPCM Dielectric	-0.13739637	Eh
Nuclear Repulsion	610.75638286	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.907433	-0.925613	0.234815
H	-2.042122	-0.226185	-0.442084
H	-2.719045	-1.441702	0.262540
H	1.995144	1.212465	1.383257
H	-3.531459	0.793456	-4.297795
H	1.916383	-2.654058	2.377463
O	-1.930021	1.036561	-1.633629
H	-2.337912	1.877619	-1.403128
O	1.089298	1.604833	1.103596
H	0.395014	1.056915	1.630010
H	-2.209318	0.841971	-2.561335
H	0.955251	1.347857	0.096987
O	-2.623837	0.499114	-4.166442
H	-2.100425	1.096204	-4.710954
O	3.235582	0.419324	1.817484
H	2.812264	-0.460568	1.945585
O	1.672934	-1.786209	2.040712
H	1.347958	-1.931055	1.126489
O	-0.518303	0.084686	2.378521
H	-1.123371	-0.255460	1.684429
H	0.110565	-0.644781	2.515470
O	0.587448	-1.825076	-0.474785
H	-0.354399	-1.660602	-0.256101
H	0.591843	-2.592667	-1.055731
O	0.763844	0.881915	-1.272524
H	-0.190744	1.025138	-1.467827
H	0.836238	-0.086732	-1.165048
H	3.470483	0.713862	2.704329

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	0.962201
O1	H2	0.982615
H4	O9	1.026021
H5	O13	0.963156
H6	O17	0.962201
O7	H8	0.962748
O7	H11	0.988185
O9	H10	1.029250
O9	H12	1.047505
O13	H14	0.962793
O15	H28	0.963548
O15	H16	0.984793
O17	H18	0.981017
O19	H21	0.972806
O19	H20	0.981616
O22	H24	0.962660
O22	H23	0.980791
O25	H27	0.977276
O25	H26	0.984832

Solvation input


CPCM Dielectric	-0.13740758Eh
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	-687.04766055	Eh
Nuclear Repulsion	610.74459314	Eh
Electronic Energy	-1297.79225369	Eh
One Electron Energy	-2150.02997038	Eh
Two Electron Energy	852.23771669	Eh
Potential Energy	-1369.64711693	Eh
Kinetic Energy	682.59945638	Eh
Virial Ratio	2.00651657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44669	0.06315	-2.38354
y	-1.62650	0.38897	-1.23753
z	-1.39967	-0.01856	-1.41823
μ [Debye]			7.71976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04766055	Eh
Dispersion correction	-0.01082588	Eh
Final Single Point Energy	-686.97578788	Eh
CPCM Dielectric	-0.13740758	Eh
Nuclear Repulsion	610.74459314	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF38_orca
O	-1.907433	-0.925613	0.234815
H	-2.042122	-0.226185	-0.442084
H	-2.719045	-1.441702	0.262540
H	1.995144	1.212465	1.383257
H	-3.531459	0.793456	-4.297795
H	1.916383	-2.654058	2.377463
O	-1.930021	1.036561	-1.633629
H	-2.337912	1.877619	-1.403128
O	1.089298	1.604833	1.103596
H	0.395014	1.056915	1.630010
H	-2.209318	0.841971	-2.561335
H	0.955251	1.347857	0.096987
O	-2.623837	0.499114	-4.166442
H	-2.100425	1.096204	-4.710954
O	3.235582	0.419324	1.817484
H	2.812264	-0.460568	1.945585
O	1.672934	-1.786209	2.040712
H	1.347958	-1.931055	1.126489
O	-0.518303	0.084686	2.378521
H	-1.123371	-0.255460	1.684429
H	0.110565	-0.644781	2.515470
O	0.587448	-1.825076	-0.474785
H	-0.354399	-1.660602	-0.256101
H	0.591843	-2.592667	-1.055731
O	0.763844	0.881915	-1.272524
H	-0.190744	1.025138	-1.467827
H	0.836238	-0.086732	-1.165048
H	3.470483	0.713862	2.704329

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	0.962201
O1	H2	0.982615
H4	O9	1.026021
H5	O13	0.963156
H6	O17	0.962201
O7	H8	0.962748
O7	H11	0.988185
O9	H10	1.029250
O9	H12	1.047505
O13	H14	0.962793
O15	H28	0.963548
O15	H16	0.984793
O17	H18	0.981017
O19	H21	0.972806
O19	H20	0.981616
O22	H24	0.962660
O22	H23	0.980791
O25	H27	0.977276
O25	H26	0.984832

Solvation input


CPCM Dielectric	-0.13740683Eh
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	-687.04767536	Eh
Nuclear Repulsion	610.74459314	Eh
Electronic Energy	-1297.79226850	Eh
One Electron Energy	-2150.02988981	Eh
Two Electron Energy	852.23762131	Eh
Potential Energy	-1369.64710981	Eh
Kinetic Energy	682.59943445	Eh
Virial Ratio	2.00651662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44669	0.06292	-2.38377
y	-1.62650	0.38907	-1.23743
z	-1.39967	-0.01878	-1.41845
μ [Debye]			7.72038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04767536	Eh
Dispersion correction	-0.01082588	Eh
Final Single Point Energy	-686.97580269	Eh
CPCM Dielectric	-0.13740683	Eh
Nuclear Repulsion	610.74459314	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497428
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