/9H2O/9Agua-solo/basicity/water CONF4

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.441755	0.928822	-1.005560
H	-2.236485	1.094236	-0.069356
H	-3.268022	1.391107	-1.178355
H	1.638545	1.576308	0.754167
H	-1.576838	-1.885991	0.029034
H	1.502181	-1.565404	-0.365832
O	-0.686914	-1.500406	1.680963
H	0.242467	-1.617204	1.390983
O	0.811582	2.105354	0.424336
H	0.013339	1.768996	0.957558
H	-0.778406	-2.006557	2.495305
H	0.602704	1.842560	-0.567535
O	-1.856806	-1.860721	-0.901560
H	-2.224436	-0.966790	-1.009439
O	2.750439	0.763105	1.306231
H	2.528233	-0.159887	1.034517
O	1.822679	-1.635268	0.562215
H	2.346137	-2.442887	0.607339
O	-1.254254	1.120356	1.586885
H	-1.052779	0.164463	1.734257
H	-1.504395	1.488527	2.441227
O	0.625554	-1.255900	-1.836725
H	-0.285334	-1.545888	-1.589164
H	0.859079	-1.751780	-2.628920
O	0.149766	1.442419	-1.895007
H	-0.817677	1.391975	-1.752927
H	0.413566	0.498535	-1.980988
H	3.582943	0.978945	0.860527

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	0.972613
O1	H3	0.962436
H4	O9	1.035638
H5	O13	0.972124
H6	O17	0.984313
O7	H11	0.963178
O7	H8	0.980550
O9	H12	1.047138
O9	H10	1.017180
O13	H14	0.972575
O15	H16	0.987481
O15	H28	0.968660
O17	H18	0.963480
O19	H21	0.963338
O19	H20	0.987948
O22	H24	0.963330
O22	H23	0.987470
O25	H27	0.983819
O25	H26	0.979121

Solvation input


CPCM Dielectric	-0.13613545Eh
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	-687.05608198	Eh
Nuclear Repulsion	640.85449622	Eh
Electronic Energy	-1327.91057819	Eh
One Electron Energy	-2209.19433427	Eh
Two Electron Energy	881.28375607	Eh
Potential Energy	-1369.62978012	Eh
Kinetic Energy	682.57369814	Eh
Virial Ratio	2.00656689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12664	0.46546	0.59211
y	-1.63312	0.62232	-1.01080
z	1.09816	0.38786	1.48602
μ [Debye]			4.80969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05608198	Eh
Dispersion correction	-0.0115418	Eh
Final Single Point Energy	-686.98072888	Eh
CPCM Dielectric	-0.13613545	Eh
Nuclear Repulsion	640.85449622	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.443289	0.931912	-1.004823
H	-2.236792	1.097367	-0.068986
H	-3.268656	1.395931	-1.176949
H	1.638510	1.581465	0.760931
H	-1.576957	-1.885449	0.025465
H	1.500970	-1.564723	-0.363054
O	-0.689443	-1.502570	1.681989
H	0.240205	-1.620407	1.392846
O	0.810220	2.106248	0.428696
H	0.012723	1.766939	0.960604
H	-0.781846	-2.006916	2.496603
H	0.605012	1.840316	-0.563191
O	-1.850089	-1.853685	-0.907531
H	-2.220277	-0.959758	-1.008531
O	2.756807	0.766211	1.298682
H	2.526730	-0.156649	1.034819
O	1.819916	-1.634365	0.565747
H	2.343937	-2.441050	0.611032
O	-1.255145	1.116698	1.588260
H	-1.054822	0.160014	1.734191
H	-1.508322	1.482341	2.442762
O	0.630590	-1.257260	-1.834665
H	-0.280834	-1.546541	-1.585803
H	0.863349	-1.755567	-2.625163
O	0.150701	1.439529	-1.894302
H	-0.817427	1.388415	-1.756521
H	0.414439	0.496265	-1.981280
H	3.574718	0.976182	0.833197

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	0.972526
O1	H3	0.962378
H4	O9	1.035298
H5	O13	0.972672
H6	O17	0.984504
O7	H11	0.962548
O7	H8	0.980681
O9	H12	1.047220
O9	H10	1.016887
O13	H14	0.972803
O15	H16	0.987031
O15	H28	0.964232
O17	H18	0.963011
O19	H21	0.963310
O19	H20	0.988266
O22	H24	0.963002
O22	H23	0.988084
O25	H27	0.983295
O25	H26	0.979218

Solvation input


CPCM Dielectric	-0.13608498Eh
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	-687.05617619	Eh
Nuclear Repulsion	640.94851882	Eh
Electronic Energy	-1328.00469501	Eh
One Electron Energy	-2209.36035973	Eh
Two Electron Energy	881.35566472	Eh
Potential Energy	-1369.63713602	Eh
Kinetic Energy	682.58095982	Eh
Virial Ratio	2.00655632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10082	0.46104	0.56185
y	-1.64599	0.62323	-1.02275
z	1.09816	0.39042	1.48857
μ [Debye]			4.80767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05617619	Eh
Dispersion correction	-0.01154627	Eh
Final Single Point Energy	-686.98080203	Eh
CPCM Dielectric	-0.13608498	Eh
Nuclear Repulsion	640.94851882	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.446201	0.938104	-1.002315
H	-2.238183	1.103247	-0.066844
H	-3.270397	1.404490	-1.173574
H	1.634982	1.577602	0.760717
H	-1.575175	-1.880327	0.017308
H	1.497655	-1.564418	-0.355049
O	-0.695789	-1.508181	1.684689
H	0.235076	-1.625535	1.398369
O	0.806989	2.106581	0.436461
H	0.009958	1.762821	0.965825
H	-0.789898	-2.008971	2.500677
H	0.602148	1.848980	-0.556800
O	-1.837246	-1.840173	-0.919107
H	-2.206910	-0.944647	-1.013191
O	2.768843	0.771999	1.282901
H	2.526883	-0.150949	1.032149
O	1.813474	-1.633231	0.575457
H	2.339372	-2.438175	0.621508
O	-1.257141	1.107927	1.591166
H	-1.058237	0.149844	1.734077
H	-1.515612	1.468675	2.446181
O	0.640560	-1.261871	-1.828072
H	-0.276105	-1.542654	-1.582815
H	0.873006	-1.764829	-2.615429
O	0.154304	1.434360	-1.892991
H	-0.813772	1.382335	-1.757112
H	0.419885	0.491714	-1.975003
H	3.562013	0.975860	0.777874

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	0.972445
O1	H3	0.962364
H4	O9	1.034666
H5	O13	0.973225
H6	O17	0.985047
O7	H11	0.962021
O7	H8	0.980949
O9	H12	1.046368
O9	H10	1.016689
O13	H14	0.973381
O15	H16	0.986536
O15	H28	0.962149
O17	H18	0.962613
O19	H21	0.963326
O19	H20	0.988893
O22	H24	0.962771
O22	H23	0.989578
O25	H27	0.982772
O25	H26	0.978949

Solvation input


CPCM Dielectric	-0.13634367Eh
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	-687.05638600	Eh
Nuclear Repulsion	641.15675384	Eh
Electronic Energy	-1328.21313984	Eh
One Electron Energy	-2209.73266969	Eh
Two Electron Energy	881.51952985	Eh
Potential Energy	-1369.64370952	Eh
Kinetic Energy	682.58732351	Eh
Virial Ratio	2.00654724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.05534	0.45151	0.50685
y	-1.65345	0.62372	-1.02972
z	1.08405	0.39608	1.48012
μ [Debye]			4.76069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.056386	Eh
Dispersion correction	-0.01156011	Eh
Final Single Point Energy	-686.98091613	Eh
CPCM Dielectric	-0.13634367	Eh
Nuclear Repulsion	641.15675384	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.447738	0.946143	-0.998618
H	-2.240205	1.108965	-0.062627
H	-3.272103	1.412551	-1.169291
H	1.634150	1.590899	0.770519
H	-1.571288	-1.870765	0.005149
H	1.491539	-1.566451	-0.343419
O	-0.705205	-1.515776	1.688279
H	0.227542	-1.631173	1.406142
O	0.799005	2.106466	0.443241
H	0.005590	1.755779	0.973672
H	-0.801833	-2.013193	2.506069
H	0.602601	1.835499	-0.545686
O	-1.822716	-1.822191	-0.933889
H	-2.190796	-0.924812	-1.022894
O	2.783357	0.778407	1.257141
H	2.527789	-0.144871	1.021409
O	1.804046	-1.632427	0.589253
H	2.332891	-2.435323	0.637919
O	-1.260741	1.096402	1.595283
H	-1.063547	0.136683	1.734780
H	-1.524113	1.452206	2.450894
O	0.652716	-1.265158	-1.818669
H	-0.268165	-1.541009	-1.576020
H	0.887675	-1.774440	-2.601327
O	0.158389	1.431496	-1.892232
H	-0.809260	1.380190	-1.757161
H	0.424528	0.489177	-1.973572
H	3.549746	0.976860	0.705579

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	0.972451
O1	H3	0.962415
H4	O9	1.034595
H5	O13	0.973328
H6	O17	0.985845
O7	H11	0.962050
O7	H8	0.981292
O9	H12	1.044018
O9	H10	1.016782
O13	H14	0.974009
O15	H16	0.986573
O15	H28	0.964861
O17	H18	0.962646
O19	H21	0.963344
O19	H20	0.989649
O22	H24	0.962875
O22	H23	0.991461
O25	H27	0.982553
O25	H26	0.978377

Solvation input


CPCM Dielectric	-0.13670995Eh
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	-687.05662938	Eh
Nuclear Repulsion	641.45480607	Eh
Electronic Energy	-1328.51143545	Eh
One Electron Energy	-2210.29482926	Eh
Two Electron Energy	881.78339381	Eh
Potential Energy	-1369.64064545	Eh
Kinetic Energy	682.58401608	Eh
Virial Ratio	2.00655247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02054	0.43590	0.45644
y	-1.67400	0.62404	-1.04997
z	1.08230	0.40319	1.48548
μ [Debye]			4.76710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05662938	Eh
Dispersion correction	-0.01157804	Eh
Final Single Point Energy	-686.98100278	Eh
CPCM Dielectric	-0.13670995	Eh
Nuclear Repulsion	641.45480607	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.446529	0.948039	-0.997039
H	-2.240260	1.109117	-0.060352
H	-3.272202	1.412225	-1.167638
H	1.632858	1.585874	0.762706
H	-1.571144	-1.867307	0.001421
H	1.489909	-1.567149	-0.338134
O	-0.708841	-1.518525	1.689028
H	0.224688	-1.632798	1.408667
O	0.796534	2.105635	0.445618
H	0.004191	1.751643	0.976175
H	-0.806807	-2.015855	2.507140
H	0.597480	1.844618	-0.544355
O	-1.820284	-1.816747	-0.937563
H	-2.188528	-0.919452	-1.027188
O	2.787852	0.779825	1.245550
H	2.533228	-0.145391	1.016247
O	1.801660	-1.631893	0.595168
H	2.330383	-2.435093	0.645643
O	-1.261996	1.092771	1.596642
H	-1.066241	0.132508	1.735481
H	-1.525242	1.448432	2.452280
O	0.656486	-1.265120	-1.814193
H	-0.265615	-1.540336	-1.573996
H	0.894127	-1.775483	-2.595506
O	0.158900	1.432114	-1.891456
H	-0.808988	1.380240	-1.759352
H	0.427539	0.490003	-1.970198
H	3.550464	0.978082	0.690174

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	0.972561
O1	H3	0.962449
H4	O9	1.034473
H5	O13	0.972789
H6	O17	0.986120
O7	H11	0.962415
O7	H8	0.981395
O9	H12	1.042976
O9	H10	1.017157
O13	H14	0.974051
O15	H16	0.986630
O15	H28	0.964015
O17	H18	0.962926
O19	H21	0.963281
O19	H20	0.989799
O22	H24	0.963013
O22	H23	0.991821
O25	H27	0.982823
O25	H26	0.978238

Solvation input


CPCM Dielectric	-0.13658697Eh
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	-687.05667148	Eh
Nuclear Repulsion	641.59843835	Eh
Electronic Energy	-1328.65510983	Eh
One Electron Energy	-2210.58396445	Eh
Two Electron Energy	881.92885463	Eh
Potential Energy	-1369.64073218	Eh
Kinetic Energy	682.58406070	Eh
Virial Ratio	2.00655247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.01349	0.43262	0.44611
y	-1.68118	0.62305	-1.05813
z	1.07811	0.40601	1.48411
μ [Debye]			4.76968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05667148	Eh
Dispersion correction	-0.01158222	Eh
Final Single Point Energy	-686.98099768	Eh
CPCM Dielectric	-0.13658697	Eh
Nuclear Repulsion	641.59843835	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.445287	0.952077	-0.992942
H	-2.238396	1.111033	-0.055731
H	-3.272896	1.413324	-1.162242
H	1.631335	1.583549	0.755560
H	-1.574027	-1.862178	-0.008790
H	1.486868	-1.566335	-0.321123
O	-0.721498	-1.528001	1.691274
H	0.214249	-1.639899	1.416314
O	0.789145	2.102178	0.451902
H	-0.001257	1.742153	0.983179
H	-0.823266	-2.023482	2.510562
H	0.590627	1.849013	-0.537979
O	-1.811727	-1.801447	-0.949577
H	-2.179491	-0.903467	-1.037509
O	2.804348	0.785708	1.210869
H	2.540920	-0.142424	1.000845
O	1.793041	-1.630448	0.614908
H	2.323317	-2.432839	0.669095
O	-1.264488	1.081173	1.600465
H	-1.071673	0.119550	1.737467
H	-1.530434	1.435562	2.455771
O	0.670551	-1.264101	-1.799995
H	-0.258356	-1.529824	-1.570522
H	0.914419	-1.779351	-2.576421
O	0.161424	1.434247	-1.891134
H	-0.806233	1.382496	-1.760172
H	0.433052	0.492676	-1.968218
H	3.548618	0.978518	0.628460

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	0.972849
O1	H3	0.962470
H4	O9	1.034634
H5	O13	0.972250
H6	O17	0.986918
O7	H11	0.962856
O7	H8	0.981706
O9	H12	1.040849
O9	H10	1.018140
O13	H14	0.974346
O15	H16	0.987387
O15	H28	0.964528
O17	H18	0.963307
O19	H21	0.963259
O19	H20	0.990286
O22	H24	0.963219
O22	H23	0.993043
O25	H27	0.982995
O25	H26	0.977849

Solvation input


CPCM Dielectric	-0.13668118Eh
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	-687.05688295	Eh
Nuclear Repulsion	641.91676405	Eh
Electronic Energy	-1328.97364700	Eh
One Electron Energy	-2211.21226748	Eh
Two Electron Energy	882.23862048	Eh
Potential Energy	-1369.63698708	Eh
Kinetic Energy	682.58010413	Eh
Virial Ratio	2.00655861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01731	0.42095	0.40364
y	-1.69521	0.62120	-1.07401
z	1.07054	0.41208	1.48262
μ [Debye]			4.76517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05688295	Eh
Dispersion correction	-0.01159618	Eh
Final Single Point Energy	-686.98108132	Eh
CPCM Dielectric	-0.13668118	Eh
Nuclear Repulsion	641.91676405	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.444184	0.953889	-0.992080
H	-2.237418	1.109065	-0.054099
H	-3.274468	1.411204	-1.158811
H	1.632863	1.583332	0.751478
H	-1.577816	-1.863169	-0.013529
H	1.485839	-1.565368	-0.312378
O	-0.728145	-1.533004	1.691363
H	0.209329	-1.641961	1.420647
O	0.787079	2.099853	0.454076
H	-0.001496	1.735235	0.985844
H	-0.831888	-2.027873	2.510658
H	0.587954	1.851062	-0.536611
O	-1.811086	-1.796470	-0.954879
H	-2.177857	-0.897684	-1.040360
O	2.811223	0.787413	1.193809
H	2.545115	-0.142040	0.993379
O	1.790243	-1.629275	0.624439
H	2.319864	-2.431889	0.680409
O	-1.264349	1.076970	1.601347
H	-1.075687	0.114245	1.737990
H	-1.530639	1.432254	2.456192
O	0.675767	-1.259704	-1.793120
H	-0.252574	-1.527893	-1.565941
H	0.924458	-1.777329	-2.566401
O	0.161045	1.438837	-1.892418
H	-0.806517	1.384071	-1.762266
H	0.436361	0.498345	-1.966801
H	3.549525	0.977112	0.603933

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	0.972954
O1	H3	0.962449
H4	O9	1.034694
H5	O13	0.972113
H6	O17	0.987103
O7	H11	0.962758
O7	H8	0.981843
O9	H12	1.040677
O9	H10	1.018614
O13	H14	0.974497
O15	H16	0.987354
O15	H28	0.963862
O17	H18	0.963234
O19	H21	0.963274
O19	H20	0.990507
O22	H24	0.963196
O22	H23	0.992649
O25	H27	0.982780
O25	H26	0.977811

Solvation input


CPCM Dielectric	-0.13676082Eh
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	-687.05691917	Eh
Nuclear Repulsion	642.01591975	Eh
Electronic Energy	-1329.07283892	Eh
One Electron Energy	-2211.40637609	Eh
Two Electron Energy	882.33353717	Eh
Potential Energy	-1369.63799911	Eh
Kinetic Energy	682.58107993	Eh
Virial Ratio	2.00655723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02295	0.41844	0.39549
y	-1.71374	0.62017	-1.09357
z	1.08014	0.41382	1.49397
μ [Debye]			4.81216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05691917	Eh
Dispersion correction	-0.01159999	Eh
Final Single Point Energy	-686.98109829	Eh
CPCM Dielectric	-0.13676082	Eh
Nuclear Repulsion	642.01591975	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF4_orca
O	-2.444184	0.953889	-0.992080
H	-2.237418	1.109065	-0.054099
H	-3.274468	1.411204	-1.158811
H	1.632863	1.583332	0.751478
H	-1.577816	-1.863169	-0.013529
H	1.485839	-1.565368	-0.312378
O	-0.728145	-1.533004	1.691363
H	0.209329	-1.641961	1.420647
O	0.787079	2.099853	0.454076
H	-0.001496	1.735235	0.985844
H	-0.831888	-2.027873	2.510658
H	0.587954	1.851062	-0.536611
O	-1.811086	-1.796470	-0.954879
H	-2.177857	-0.897684	-1.040360
O	2.811223	0.787413	1.193809
H	2.545115	-0.142040	0.993379
O	1.790243	-1.629275	0.624439
H	2.319864	-2.431889	0.680409
O	-1.264349	1.076970	1.601347
H	-1.075687	0.114245	1.737990
H	-1.530639	1.432254	2.456192
O	0.675767	-1.259704	-1.793120
H	-0.252574	-1.527893	-1.565941
H	0.924458	-1.777329	-2.566401
O	0.161045	1.438837	-1.892418
H	-0.806517	1.384071	-1.762266
H	0.436361	0.498345	-1.966801
H	3.549525	0.977112	0.603933

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	0.972954
O1	H3	0.962449
H4	O9	1.034694
H5	O13	0.972113
H6	O17	0.987103
O7	H11	0.962758
O7	H8	0.981843
O9	H12	1.040677
O9	H10	1.018614
O13	H14	0.974497
O15	H16	0.987354
O15	H28	0.963862
O17	H18	0.963234
O19	H21	0.963274
O19	H20	0.990507
O22	H24	0.963196
O22	H23	0.992649
O25	H27	0.982780
O25	H26	0.977811

Solvation input


CPCM Dielectric	-0.13676063Eh
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	-687.05691525	Eh
Nuclear Repulsion	642.01591975	Eh
Electronic Energy	-1329.07283500	Eh
One Electron Energy	-2211.40625734	Eh
Two Electron Energy	882.33342234	Eh
Potential Energy	-1369.63773653	Eh
Kinetic Energy	682.58082128	Eh
Virial Ratio	2.00655760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02295	0.41847	0.39552
y	-1.71374	0.62015	-1.09359
z	1.08014	0.41385	1.49400
μ [Debye]			4.81226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05691525	Eh
Dispersion correction	-0.01159999	Eh
Final Single Point Energy	-686.98109437	Eh
CPCM Dielectric	-0.13676063	Eh
Nuclear Repulsion	642.01591975	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497432
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances