/9H2O/9Agua-solo/basicity/gas CONF109

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.737485	-1.551119	-0.321574
H	-3.008734	-0.718765	0.104917
H	-3.522431	-2.098960	-0.402969
H	2.426298	1.583332	0.817149
H	0.736466	-2.316904	-0.393858
H	-0.541099	-2.913280	1.637332
O	-2.703893	1.097481	0.506862
H	-3.369313	1.746422	0.749732
O	1.498652	1.588952	0.453171
H	0.834096	1.157058	1.108420
H	-2.375104	1.340451	-0.371715
H	1.419817	1.079661	-0.506595
O	1.199830	-2.152164	-1.232189
H	1.977062	-2.714045	-1.255903
O	3.948447	1.539450	1.400060
H	4.643376	1.933363	0.864697
O	-0.461355	-2.186381	1.014215
H	-1.323327	-2.110076	0.551070
O	-0.223427	0.477564	1.908598
H	-1.099343	0.807974	1.657395
H	-0.245289	-0.483078	1.744264
O	-1.591922	0.609300	-2.129387
H	-1.892709	-0.298147	-1.988376
H	-1.919008	0.870843	-2.994569
O	1.220178	0.432896	-1.660293
H	1.304993	-0.552397	-1.560286
H	0.316862	0.597713	-1.980213
H	4.098270	1.837846	2.301285

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	0.973799
O1	H3	0.960674
H4	O9	0.996513
H5	O13	0.971928
H6	O17	0.960737
O7	H8	0.960674
O7	H11	0.969038
O9	H12	1.089377
O9	H10	1.028357
H12	O25	1.337602
O13	H14	0.959355
O15	H28	0.961090
O15	H16	0.961617
O17	H18	0.981489
O19	H20	0.969279
O19	H21	0.974842
O22	H23	0.966342
O22	H24	0.961213
O25	H26	0.993981
O25	H27	0.972365

Total SCF energy

	Value	Units
Total Energy	-686.92831767	Eh
Nuclear Repulsion	602.94167197	Eh
Electronic Energy	-1289.86998964	Eh
One Electron Energy	-2135.76904996	Eh
Two Electron Energy	845.89906031	Eh
Potential Energy	-1369.65877093	Eh
Kinetic Energy	682.73045326	Eh
Virial Ratio	2.00614864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53344	0.74443	-0.78901
y	-0.78333	0.61120	-0.17213
z	0.17336	0.09738	0.27074
μ [Debye]			2.16496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92831767	Eh
Dispersion correction	-0.00993377	Eh
Final Single Point Energy	-686.86410363	Eh
Nuclear Repulsion	602.94167197	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.739338	-1.550484	-0.321879
H	-3.009656	-0.719666	0.107433
H	-3.523935	-2.098192	-0.403955
H	2.427232	1.584627	0.818255
H	0.735414	-2.321028	-0.393776
H	-0.542529	-2.912848	1.638306
O	-2.704818	1.096552	0.505605
H	-3.366982	1.748037	0.750568
O	1.500145	1.588736	0.453453
H	0.835231	1.156568	1.108168
H	-2.374151	1.341746	-0.371682
H	1.421302	1.080090	-0.506588
O	1.200783	-2.150327	-1.230349
H	1.974537	-2.715939	-1.256850
O	3.947958	1.540416	1.399150
H	4.641193	1.937386	0.865373
O	-0.462926	-2.187105	1.013980
H	-1.324216	-2.112126	0.549159
O	-0.222199	0.476698	1.907858
H	-1.098263	0.806740	1.656481
H	-0.245025	-0.483946	1.742993
O	-1.592176	0.608508	-2.127997
H	-1.891387	-0.299737	-1.988804
H	-1.918841	0.870774	-2.993015
O	1.221435	0.435066	-1.660793
H	1.306439	-0.550085	-1.559502
H	0.317087	0.596259	-1.980521
H	4.097592	1.838272	2.300174

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	0.973468
O1	H3	0.960371
H4	O9	0.996287
H5	O13	0.972400
H6	O17	0.960637
O7	H8	0.960677
O7	H11	0.969068
O9	H12	1.089319
O9	H10	1.028364
H12	O25	1.337233
O13	H14	0.958809
O15	H28	0.960704
O15	H16	0.960769
O17	H18	0.981581
O19	H20	0.969333
O19	H21	0.974956
O22	H23	0.966339
O22	H24	0.961119
O25	H26	0.993986
O25	H27	0.972653

Total SCF energy

	Value	Units
Total Energy	-686.92832458	Eh
Nuclear Repulsion	602.96252826	Eh
Electronic Energy	-1289.89085284	Eh
One Electron Energy	-2135.81192542	Eh
Two Electron Energy	845.92107258	Eh
Potential Energy	-1369.66290988	Eh
Kinetic Energy	682.73458530	Eh
Virial Ratio	2.00614256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53302	0.74643	-0.78659
y	-0.78868	0.61307	-0.17561
z	0.17449	0.09721	0.27169
μ [Debye]			2.16183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92832458	Eh
Dispersion correction	-0.00993341	Eh
Final Single Point Energy	-686.86411963	Eh
Nuclear Repulsion	602.96252826	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.743703	-1.551720	-0.321020
H	-3.012198	-0.718514	0.104056
H	-3.529389	-2.096813	-0.405648
H	2.430203	1.586832	0.819597
H	0.736630	-2.322770	-0.390602
H	-0.546706	-2.913532	1.641690
O	-2.703274	1.096835	0.506727
H	-3.362221	1.751292	0.752424
O	1.503460	1.588183	0.454104
H	0.838781	1.153483	1.107283
H	-2.375408	1.338946	-0.372508
H	1.423962	1.083708	-0.508068
O	1.199765	-2.147743	-1.228059
H	1.967845	-2.720042	-1.260248
O	3.947445	1.544064	1.398052
H	4.637383	1.948131	0.866707
O	-0.467018	-2.191846	1.012884
H	-1.329443	-2.115354	0.550459
O	-0.218697	0.472820	1.905855
H	-1.094873	0.803095	1.655026
H	-0.243905	-0.487536	1.738298
O	-1.588169	0.605698	-2.127855
H	-1.893261	-0.300162	-1.985930
H	-1.918601	0.869721	-2.990767
O	1.225337	0.439275	-1.662084
H	1.310061	-0.545420	-1.557165
H	0.319272	0.594216	-1.981276
H	4.096631	1.840155	2.299341

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	0.973145
O1	H3	0.959995
H4	O9	0.996213
H5	O13	0.972863
H6	O17	0.960509
O7	H8	0.960673
O7	H11	0.969107
O9	H12	1.089307
O9	H10	1.028302
H12	O25	1.336600
O13	H14	0.958389
O15	H28	0.960338
O15	H16	0.960006
O17	H18	0.981562
O19	H20	0.969372
O19	H21	0.975189
O22	H23	0.966336
O22	H24	0.960995
O25	H26	0.993887
O25	H27	0.973059

Total SCF energy

	Value	Units
Total Energy	-686.92831231	Eh
Nuclear Repulsion	602.91619796	Eh
Electronic Energy	-1289.84451026	Eh
One Electron Energy	-2135.71855434	Eh
Two Electron Energy	845.87404408	Eh
Potential Energy	-1369.66884295	Eh
Kinetic Energy	682.74053064	Eh
Virial Ratio	2.00613378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54919	0.75191	-0.79728
y	-0.78226	0.61456	-0.16770
z	0.17561	0.09682	0.27243
μ [Debye]			2.18357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92831231	Eh
Dispersion correction	-0.00993134	Eh
Final Single Point Energy	-686.86412649	Eh
Nuclear Repulsion	602.91619796	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.746185	-1.550760	-0.321977
H	-3.014136	-0.719426	0.107358
H	-3.531879	-2.096166	-0.406723
H	2.431578	1.587177	0.819852
H	0.734806	-2.321101	-0.390317
H	-0.550963	-2.914726	1.643010
O	-2.702361	1.096372	0.506335
H	-3.359719	1.752172	0.752816
O	1.504624	1.587858	0.453854
H	0.839799	1.153176	1.106763
H	-2.372036	1.340086	-0.371503
H	1.425591	1.082957	-0.508193
O	1.198280	-2.146456	-1.227319
H	1.964392	-2.721969	-1.261113
O	3.948212	1.547532	1.398236
H	4.636762	1.955705	0.867068
O	-0.470108	-2.193847	1.013385
H	-1.331630	-2.117526	0.549399
O	-0.217213	0.470329	1.904496
H	-1.093382	0.800964	1.654120
H	-0.242674	-0.489866	1.736184
O	-1.588486	0.604097	-2.125986
H	-1.890555	-0.303055	-1.985776
H	-1.916709	0.867473	-2.990016
O	1.226336	0.440678	-1.663261
H	1.310966	-0.543926	-1.559159
H	0.319784	0.595681	-1.980881
H	4.096819	1.841577	2.300631

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	0.973264
O1	H3	0.960190
H4	O9	0.996594
H5	O13	0.972564
H6	O17	0.960537
O7	H8	0.960701
O7	H11	0.969077
O9	H12	1.089360
O9	H10	1.028217
H12	O25	1.336565
O13	H14	0.958793
O15	H28	0.960658
O15	H16	0.960649
O17	H18	0.981493
O19	H20	0.969371
O19	H21	0.975167
O22	H23	0.966348
O22	H24	0.961065
O25	H26	0.993702
O25	H27	0.973008

Total SCF energy

	Value	Units
Total Energy	-686.92833284	Eh
Nuclear Repulsion	602.90622510	Eh
Electronic Energy	-1289.83455794	Eh
One Electron Energy	-2135.70361195	Eh
Two Electron Energy	845.86905401	Eh
Potential Energy	-1369.66538483	Eh
Kinetic Energy	682.73705199	Eh
Virial Ratio	2.00613894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54391	0.75327	-0.79064
y	-0.78286	0.61502	-0.16783
z	0.17778	0.09639	0.27417
μ [Debye]			2.16941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92833284	Eh
Dispersion correction	-0.00993215	Eh
Final Single Point Energy	-686.86413452	Eh
Nuclear Repulsion	602.9062251	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.750069	-1.551118	-0.321794
H	-3.017486	-0.719288	0.107308
H	-3.536909	-2.095082	-0.407843
H	2.433996	1.588026	0.819131
H	0.728128	-2.321435	-0.392683
H	-0.556336	-2.917294	1.644116
O	-2.698913	1.096592	0.507443
H	-3.355058	1.753607	0.753821
O	1.506217	1.587430	0.453894
H	0.843274	1.149139	1.106060
H	-2.368456	1.338848	-0.370711
H	1.427773	1.084605	-0.509383
O	1.195737	-2.144488	-1.226486
H	1.958628	-2.724601	-1.262479
O	3.950260	1.554645	1.398691
H	4.636612	1.969053	0.868407
O	-0.474730	-2.196223	1.014755
H	-1.335351	-2.120606	0.549295
O	-0.215300	0.466116	1.902504
H	-1.091009	0.798685	1.653151
H	-0.242563	-0.494120	1.735164
O	-1.586232	0.601538	-2.124942
H	-1.887802	-0.305590	-1.983106
H	-1.914603	0.863237	-2.989500
O	1.228260	0.442270	-1.664731
H	1.313134	-0.542038	-1.560872
H	0.321538	0.598318	-1.980874
H	4.097177	1.844795	2.302970

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	0.973438
O1	H3	0.960426
H4	O9	0.997082
H5	O13	0.972212
H6	O17	0.960572
O7	H8	0.960675
O7	H11	0.969043
O9	H12	1.089444
O9	H10	1.028063
H12	O25	1.336873
O13	H14	0.959077
O15	H28	0.960985
O15	H16	0.961257
O17	H18	0.981346
O19	H20	0.969353
O19	H21	0.975089
O22	H23	0.966407
O22	H24	0.961132
O25	H26	0.993405
O25	H27	0.972853

Total SCF energy

	Value	Units
Total Energy	-686.92835681	Eh
Nuclear Repulsion	602.86353921	Eh
Electronic Energy	-1289.79189602	Eh
One Electron Energy	-2135.62491557	Eh
Two Electron Energy	845.83301955	Eh
Potential Energy	-1369.66171190	Eh
Kinetic Energy	682.73335509	Eh
Virial Ratio	2.00614442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54940	0.75584	-0.79355
y	-0.78532	0.61577	-0.16955
z	0.17375	0.09674	0.27050
μ [Debye]			2.17415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92835681	Eh
Dispersion correction	-0.00993171	Eh
Final Single Point Energy	-686.86414251	Eh
Nuclear Repulsion	602.86353921	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.756664	-1.551367	-0.323714
H	-3.021359	-0.719682	0.107397
H	-3.545445	-2.092546	-0.410179
H	2.436973	1.589400	0.820124
H	0.722669	-2.319779	-0.392843
H	-0.564345	-2.922087	1.645181
O	-2.693916	1.096742	0.508871
H	-3.346749	1.756901	0.755633
O	1.509394	1.586572	0.453610
H	0.846384	1.147212	1.104781
H	-2.362528	1.337261	-0.369384
H	1.432923	1.083270	-0.509473
O	1.189991	-2.143162	-1.226512
H	1.948384	-2.728704	-1.267116
O	3.953235	1.567042	1.399073
H	4.635834	1.990742	0.871157
O	-0.482724	-2.202408	1.014172
H	-1.345625	-2.123454	0.553921
O	-0.211205	0.458548	1.899041
H	-1.086686	0.793357	1.651849
H	-0.240502	-0.501535	1.730950
O	-1.582570	0.597711	-2.123109
H	-1.883187	-0.309355	-1.978546
H	-1.911812	0.856608	-2.988189
O	1.231830	0.444151	-1.666902
H	1.315390	-0.539920	-1.563101
H	0.324680	0.601855	-1.980896
H	4.097563	1.851667	2.305552

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	0.973458
O1	H3	0.960482
H4	O9	0.997368
H5	O13	0.971899
H6	O17	0.960610
O7	H8	0.960673
O7	H11	0.969020
O9	H12	1.089353
O9	H10	1.027931
H12	O25	1.337368
O13	H14	0.958993
O15	H28	0.961013
O15	H16	0.961332
O17	H18	0.981154
O19	H20	0.969365
O19	H21	0.975127
O22	H23	0.966456
O22	H24	0.961141
O25	H26	0.993052
O25	H27	0.972823

Total SCF energy

	Value	Units
Total Energy	-686.92837502	Eh
Nuclear Repulsion	602.78568252	Eh
Electronic Energy	-1289.71405754	Eh
One Electron Energy	-2135.47040175	Eh
Two Electron Energy	845.75634421	Eh
Potential Energy	-1369.66040621	Eh
Kinetic Energy	682.73203119	Eh
Virial Ratio	2.00614640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55489	0.75912	-0.79577
y	-0.77776	0.61585	-0.16191
z	0.18615	0.09461	0.28077
μ [Debye]			2.18402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92837502	Eh
Dispersion correction	-0.00993167	Eh
Final Single Point Energy	-686.86414833	Eh
Nuclear Repulsion	602.78568252	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.760949	-1.551367	-0.322593
H	-3.024587	-0.719051	0.107359
H	-3.550809	-2.090360	-0.411445
H	2.438890	1.591873	0.819688
H	0.719426	-2.320437	-0.392583
H	-0.569744	-2.926340	1.644497
O	-2.690617	1.097345	0.509550
H	-3.341364	1.759446	0.756631
O	1.511228	1.585805	0.454057
H	0.850105	1.142673	1.104527
H	-2.359146	1.336944	-0.368939
H	1.434894	1.085470	-0.510428
O	1.185791	-2.143328	-1.226894
H	1.941547	-2.731615	-1.270121
O	3.954495	1.575456	1.399484
H	4.635209	2.003459	0.873555
O	-0.487711	-2.205878	1.014517
H	-1.349469	-2.127467	0.551995
O	-0.208531	0.454482	1.897937
H	-1.083495	0.790410	1.650453
H	-0.239308	-0.505500	1.729050
O	-1.580702	0.595803	-2.121472
H	-1.879650	-0.311748	-1.976647
H	-1.910576	0.853577	-2.986589
O	1.234303	0.444724	-1.667357
H	1.316317	-0.539215	-1.561505
H	0.327039	0.601732	-1.981795
H	4.097354	1.858164	2.306450

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	0.973198
O1	H3	0.960358
H4	O9	0.997136
H5	O13	0.972080
H6	O17	0.960557
O7	H8	0.960676
O7	H11	0.969032
O9	H12	1.089217
O9	H10	1.027891
H12	O25	1.337639
O13	H14	0.958706
O15	H28	0.960687
O15	H16	0.960812
O17	H18	0.981174
O19	H20	0.969360
O19	H21	0.975210
O22	H23	0.966433
O22	H24	0.961089
O25	H26	0.993009
O25	H27	0.972960

Total SCF energy

	Value	Units
Total Energy	-686.92836914	Eh
Nuclear Repulsion	602.73335758	Eh
Electronic Energy	-1289.66172673	Eh
One Electron Energy	-2135.36621566	Eh
Two Electron Energy	845.70448893	Eh
Potential Energy	-1369.66390898	Eh
Kinetic Energy	682.73553984	Eh
Virial Ratio	2.00614122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.55472	0.76072	-0.79400
y	-0.77571	0.61670	-0.15901
z	0.17923	0.09549	0.27472
μ [Debye]			2.17349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92836914	Eh
Dispersion correction	-0.00993112	Eh
Final Single Point Energy	-686.86415404	Eh
Nuclear Repulsion	602.73335758	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.769044	-1.551136	-0.321303
H	-3.029268	-0.717688	0.107887
H	-3.561651	-2.085227	-0.414065
H	2.442110	1.597378	0.820256
H	0.709268	-2.325878	-0.394943
H	-0.579524	-2.934698	1.642629
O	-2.682804	1.099332	0.511152
H	-3.328760	1.765985	0.758622
O	1.514789	1.583462	0.454787
H	0.856071	1.135594	1.104457
H	-2.352534	1.335169	-0.368857
H	1.440484	1.084726	-0.510092
O	1.177734	-2.143056	-1.227232
H	1.926547	-2.739656	-1.277136
O	3.957839	1.594091	1.400213
H	4.633339	2.035189	0.878789
O	-0.496744	-2.213578	1.013558
H	-1.358215	-2.133528	0.550624
O	-0.202864	0.445715	1.895573
H	-1.077209	0.784223	1.649128
H	-0.237701	-0.514139	1.726287
O	-1.575267	0.591367	-2.119782
H	-1.874539	-0.315510	-1.971432
H	-1.909080	0.846931	-2.984001
O	1.239884	0.445064	-1.668229
H	1.317494	-0.539070	-1.561652
H	0.332796	0.602899	-1.983101
H	4.096817	1.871126	2.309317

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	0.972911
O1	H3	0.960252
H4	O9	0.996838
H5	O13	0.972414
H6	O17	0.960519
O7	H8	0.960691
O7	H11	0.969079
O9	H12	1.088692
O9	H10	1.027894
H12	O25	1.338166
O13	H14	0.958719
O15	H28	0.960486
O15	H16	0.960599
O17	H18	0.981248
O19	H20	0.969434
O19	H21	0.975290
O22	H23	0.966435
O22	H24	0.961051
O25	H26	0.992926
O25	H27	0.973070

Total SCF energy

	Value	Units
Total Energy	-686.92836507	Eh
Nuclear Repulsion	602.62211584	Eh
Electronic Energy	-1289.55048091	Eh
One Electron Energy	-2135.14778222	Eh
Two Electron Energy	845.59730131	Eh
Potential Energy	-1369.66398692	Eh
Kinetic Energy	682.73562185	Eh
Virial Ratio	2.00614109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57069	0.76497	-0.80573
y	-0.77111	0.61820	-0.15291
z	0.17541	0.09704	0.27245
μ [Debye]			2.19657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92836507	Eh
Dispersion correction	-0.00992916	Eh
Final Single Point Energy	-686.86415827	Eh
Nuclear Repulsion	602.62211584	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF109_orca
O	-2.769044	-1.551136	-0.321303
H	-3.029268	-0.717688	0.107887
H	-3.561651	-2.085227	-0.414065
H	2.442110	1.597378	0.820256
H	0.709268	-2.325878	-0.394943
H	-0.579524	-2.934698	1.642629
O	-2.682804	1.099332	0.511152
H	-3.328760	1.765985	0.758622
O	1.514789	1.583462	0.454787
H	0.856071	1.135594	1.104457
H	-2.352534	1.335169	-0.368857
H	1.440484	1.084726	-0.510092
O	1.177734	-2.143056	-1.227232
H	1.926547	-2.739656	-1.277136
O	3.957839	1.594091	1.400213
H	4.633339	2.035189	0.878789
O	-0.496744	-2.213578	1.013558
H	-1.358215	-2.133528	0.550624
O	-0.202864	0.445715	1.895573
H	-1.077209	0.784223	1.649128
H	-0.237701	-0.514139	1.726287
O	-1.575267	0.591367	-2.119782
H	-1.874539	-0.315510	-1.971432
H	-1.909080	0.846931	-2.984001
O	1.239884	0.445064	-1.668229
H	1.317494	-0.539070	-1.561652
H	0.332796	0.602899	-1.983101
H	4.096817	1.871126	2.309317

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	0.972911
O1	H3	0.960252
H4	O9	0.996838
H5	O13	0.972414
H6	O17	0.960519
O7	H8	0.960691
O7	H11	0.969079
O9	H12	1.088692
O9	H10	1.027894
H12	O25	1.338166
O13	H14	0.958719
O15	H28	0.960486
O15	H16	0.960599
O17	H18	0.981248
O19	H20	0.969434
O19	H21	0.975290
O22	H23	0.966435
O22	H24	0.961051
O25	H26	0.992926
O25	H27	0.973070

Total SCF energy

	Value	Units
Total Energy	-686.92836442	Eh
Nuclear Repulsion	602.62211584	Eh
Electronic Energy	-1289.55048026	Eh
One Electron Energy	-2135.14771701	Eh
Two Electron Energy	845.59723675	Eh
Potential Energy	-1369.66393335	Eh
Kinetic Energy	682.73556892	Eh
Virial Ratio	2.00614117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57069	0.76491	-0.80578
y	-0.77111	0.61823	-0.15287
z	0.17541	0.09706	0.27247
μ [Debye]			2.19671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92836442	Eh
Dispersion correction	-0.00992916	Eh
Final Single Point Energy	-686.86415762	Eh
Nuclear Repulsion	602.62211584	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497471
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges