/9H2O/9Agua-solo/basicity/gas CONF8

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.402730	1.141529	0.593627
H	-2.656859	0.273284	0.225499
H	-3.202197	1.553261	0.932256
H	2.589449	0.946663	0.841633
H	-0.034899	2.359610	-1.369209
H	-0.452469	-3.057989	1.498475
O	-2.489710	-1.378537	-0.595273
H	-3.261973	-1.871666	-0.885052
O	1.686853	0.861080	0.413737
H	0.937721	0.746116	1.145749
H	-1.960699	-1.167932	-1.399430
H	1.640427	-0.006104	-0.186889
O	-0.853368	1.949853	-1.657278
H	-1.438886	1.930488	-0.882773
O	4.017259	0.993647	1.563012
H	4.222702	1.650201	2.234570
O	-0.411526	-2.211747	1.045989
H	-1.240367	-2.114427	0.539844
O	-0.136678	0.433456	2.030317
H	-0.246259	-0.533354	1.998731
H	-0.979091	0.800488	1.698125
O	-0.745970	-0.527984	-2.474058
H	-0.760879	0.448490	-2.276490
H	-0.821293	-0.626366	-3.427374
O	1.416390	-1.213169	-0.902165
H	0.965447	-1.816293	-0.285618
H	0.775036	-1.059057	-1.625582
H	4.827885	0.838126	1.070821

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	0.976703
O1	H3	0.960906
H4	O9	1.002546
H5	O13	0.959571
H6	O17	0.960492
O7	H8	0.961009
O7	H11	0.985330
O9	H10	1.053687
O9	H12	1.055895
O13	H14	0.971115
O15	H28	0.961017
O15	H16	0.961384
O17	H18	0.976028
O19	H20	0.973513
O19	H21	0.977100
O22	H24	0.961334
O22	H23	0.996372
O25	H26	0.973262
O25	H27	0.978988

Total SCF energy

	Value	Units
Total Energy	-686.93762552	Eh
Nuclear Repulsion	620.19660165	Eh
Electronic Energy	-1307.13422717	Eh
One Electron Energy	-2169.63218407	Eh
Two Electron Energy	862.49795690	Eh
Potential Energy	-1369.62805923	Eh
Kinetic Energy	682.69043371	Eh
Virial Ratio	2.00622126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04824	0.93077	-0.11748
y	-0.66845	0.36348	-0.30496
z	-0.15760	0.31445	0.15685
μ [Debye]			0.92140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93762552	Eh
Dispersion correction	-0.01075776	Eh
Final Single Point Energy	-686.86875612	Eh
Nuclear Repulsion	620.19660165	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.401475	1.140916	0.595601
H	-2.655959	0.273401	0.226712
H	-3.200415	1.553814	0.933875
H	2.590750	0.948309	0.839572
H	-0.036233	2.363459	-1.373559
H	-0.454323	-3.059232	1.498787
O	-2.489929	-1.377238	-0.595722
H	-3.263747	-1.868092	-0.884808
O	1.687463	0.860337	0.413612
H	0.939823	0.743366	1.147739
H	-1.961872	-1.164891	-1.399778
H	1.641737	-0.007709	-0.186909
O	-0.854342	1.948528	-1.657644
H	-1.436870	1.927498	-0.881231
O	4.015550	0.996304	1.563091
H	4.218980	1.653622	2.233390
O	-0.413390	-2.213586	1.045382
H	-1.242417	-2.115198	0.540405
O	-0.135408	0.431535	2.030771
H	-0.246060	-0.535101	1.996807
H	-0.977001	0.799569	1.697381
O	-0.745513	-0.527957	-2.475187
H	-0.760670	0.448686	-2.276158
H	-0.819685	-0.626384	-3.428508
O	1.416829	-1.215127	-0.901818
H	0.965194	-1.816999	-0.284657
H	0.775385	-1.060738	-1.624848
H	4.826905	0.840588	1.072895

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	0.976434
O1	H3	0.960843
H4	O9	1.002551
H5	O13	0.960299
H6	O17	0.960400
O7	H8	0.960886
O7	H11	0.985110
O9	H10	1.054320
O9	H12	1.056513
O13	H14	0.970875
O15	H28	0.960644
O15	H16	0.960600
O17	H18	0.975688
O19	H20	0.973541
O19	H21	0.977178
O22	H24	0.961255
O22	H23	0.996832
O25	H26	0.973197
O25	H27	0.978805

Total SCF energy

	Value	Units
Total Energy	-686.93762333	Eh
Nuclear Repulsion	620.18382985	Eh
Electronic Energy	-1307.12145318	Eh
One Electron Energy	-2169.60673996	Eh
Two Electron Energy	862.48528678	Eh
Potential Energy	-1369.62912717	Eh
Kinetic Energy	682.69150384	Eh
Virial Ratio	2.00621968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04636	0.93050	-0.11586
y	-0.65707	0.36282	-0.29424
z	-0.15806	0.31541	0.15736
μ [Debye]			0.89781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93762333	Eh
Dispersion correction	-0.01075664	Eh
Final Single Point Energy	-686.86876574	Eh
Nuclear Repulsion	620.18382985	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.394665	1.140141	0.601398
H	-2.652124	0.274137	0.232162
H	-3.191038	1.557382	0.940141
H	2.592273	0.950161	0.838069
H	-0.041440	2.373387	-1.386243
H	-0.460925	-3.062428	1.499008
O	-2.492937	-1.369733	-0.597762
H	-3.269935	-1.856240	-0.884861
O	1.689541	0.857359	0.411379
H	0.939633	0.741330	1.145627
H	-1.960891	-1.164209	-1.400463
H	1.645559	-0.013628	-0.187038
O	-0.857917	1.945201	-1.659274
H	-1.433326	1.921811	-0.877986
O	4.010772	1.004933	1.563981
H	4.207837	1.666296	2.230600
O	-0.420843	-2.217100	1.045274
H	-1.247131	-2.119108	0.536886
O	-0.129544	0.424395	2.031203
H	-0.241938	-0.542086	1.993279
H	-0.971730	0.793408	1.699633
O	-0.744092	-0.526796	-2.476982
H	-0.758086	0.450475	-2.276225
H	-0.815482	-0.626898	-3.430183
O	1.417409	-1.222116	-0.899698
H	0.962586	-1.821512	-0.282574
H	0.777207	-1.066010	-1.623024
H	4.824516	0.849173	1.078867

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	0.976004
O1	H3	0.960753
H4	O9	1.002797
H5	O13	0.961522
H6	O17	0.960240
O7	H8	0.960646
O7	H11	0.984704
O9	H10	1.055909
O9	H12	1.057665
O13	H14	0.970594
O15	H28	0.960092
O15	H16	0.959488
O17	H18	0.975096
O19	H20	0.973733
O19	H21	0.977439
O22	H24	0.961098
O22	H23	0.997776
O25	H26	0.973130
O25	H27	0.978483

Total SCF energy

	Value	Units
Total Energy	-686.93762547	Eh
Nuclear Repulsion	620.22089586	Eh
Electronic Energy	-1307.15852133	Eh
One Electron Energy	-2169.69318634	Eh
Two Electron Energy	862.53466501	Eh
Potential Energy	-1369.63118824	Eh
Kinetic Energy	682.69356278	Eh
Virial Ratio	2.00621664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04107	0.92890	-0.11216
y	-0.63792	0.36206	-0.27586
z	-0.16175	0.31948	0.15774
μ [Debye]			0.85655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93762547	Eh
Dispersion correction	-0.01075475	Eh
Final Single Point Energy	-686.86877083	Eh
Nuclear Repulsion	620.22089586	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.390968	1.139970	0.603267
H	-2.649792	0.274903	0.232196
H	-3.186572	1.558185	0.942632
H	2.592915	0.949185	0.836254
H	-0.043713	2.375031	-1.390219
H	-0.463739	-3.063764	1.499102
O	-2.493382	-1.368469	-0.598672
H	-3.272399	-1.851792	-0.885791
O	1.689418	0.855643	0.410970
H	0.941444	0.736887	1.146936
H	-1.963706	-1.159336	-1.402057
H	1.645128	-0.014420	-0.188308
O	-0.859446	1.944572	-1.660288
H	-1.433068	1.920999	-0.877503
O	4.009563	1.009255	1.564380
H	4.203690	1.672938	2.230135
O	-0.422320	-2.219094	1.044234
H	-1.250046	-2.118578	0.538570
O	-0.127657	0.420988	2.031383
H	-0.241361	-0.545387	1.992393
H	-0.969529	0.791360	1.700411
O	-0.742380	-0.526917	-2.476414
H	-0.758379	0.450572	-2.276531
H	-0.814088	-0.628171	-3.429460
O	1.417905	-1.224328	-0.898909
H	0.962450	-1.823701	-0.282217
H	0.778440	-1.068185	-1.622891
H	4.824874	0.853393	1.081589

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	0.976230
O1	H3	0.960759
H4	O9	1.002957
H5	O13	0.961068
H6	O17	0.960254
O7	H8	0.960680
O7	H11	0.984744
O9	H10	1.056037
O9	H12	1.057405
O13	H14	0.970747
O15	H28	0.960267
O15	H16	0.959891
O17	H18	0.975156
O19	H20	0.973822
O19	H21	0.977480
O22	H24	0.961088
O22	H23	0.997845
O25	H26	0.973137
O25	H27	0.978492

Total SCF energy

	Value	Units
Total Energy	-686.93765494	Eh
Nuclear Repulsion	620.25830918	Eh
Electronic Energy	-1307.19596412	Eh
One Electron Energy	-2169.77303342	Eh
Two Electron Energy	862.57706930	Eh
Potential Energy	-1369.63090422	Eh
Kinetic Energy	682.69324928	Eh
Virial Ratio	2.00621715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04882	0.92956	-0.11926
y	-0.62590	0.36062	-0.26528
z	-0.16286	0.32022	0.15736
μ [Debye]			0.84056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93765494	Eh
Dispersion correction	-0.01075467	Eh
Final Single Point Energy	-686.86877877	Eh
Nuclear Repulsion	620.25830918	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.385364	1.140986	0.605420
H	-2.645848	0.276715	0.232441
H	-3.180151	1.559436	0.946437
H	2.592835	0.947962	0.834604
H	-0.047242	2.376636	-1.395981
H	-0.469156	-3.066117	1.498439
O	-2.495415	-1.365221	-0.599447
H	-3.276037	-1.845136	-0.888214
O	1.689086	0.851594	0.410144
H	0.943651	0.729971	1.148052
H	-1.964801	-1.156424	-1.402669
H	1.646355	-0.018956	-0.186974
O	-0.862401	1.945037	-1.662350
H	-1.432772	1.920576	-0.876860
O	4.008543	1.016868	1.565224
H	4.198607	1.684367	2.229471
O	-0.425056	-2.221358	1.043848
H	-1.252868	-2.118442	0.538269
O	-0.124887	0.416082	2.031783
H	-0.239938	-0.550171	1.991660
H	-0.966066	0.788429	1.701257
O	-0.741366	-0.527389	-2.475465
H	-0.757146	0.450186	-2.276740
H	-0.813425	-0.628983	-3.428463
O	1.417814	-1.228035	-0.898991
H	0.961740	-1.827526	-0.282879
H	0.778345	-1.069941	-1.622679
H	4.826225	0.860617	1.085854

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	0.976693
O1	H3	0.960770
H4	O9	1.003103
H5	O13	0.960060
H6	O17	0.960321
O7	H8	0.960768
O7	H11	0.985045
O9	H10	1.055923
O9	H12	1.056519
O13	H14	0.971039
O15	H28	0.960632
O15	H16	0.960679
O17	H18	0.975436
O19	H20	0.973905
O19	H21	0.977482
O22	H24	0.961103
O22	H23	0.997694
O25	H26	0.973133
O25	H27	0.978590

Total SCF energy

	Value	Units
Total Energy	-686.93769636	Eh
Nuclear Repulsion	620.26625772	Eh
Electronic Energy	-1307.20395409	Eh
One Electron Energy	-2169.78820568	Eh
Two Electron Energy	862.58425159	Eh
Potential Energy	-1369.62994610	Eh
Kinetic Energy	682.69224973	Eh
Virial Ratio	2.00621868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04941	0.92807	-0.12134
y	-0.61802	0.35970	-0.25831
z	-0.16342	0.32026	0.15685
μ [Debye]			0.82774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93769636	Eh
Dispersion correction	-0.01075421	Eh
Final Single Point Energy	-686.86878417	Eh
Nuclear Repulsion	620.26625772	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.371802	1.142915	0.610461
H	-2.637044	0.280508	0.234899
H	-3.164212	1.563133	0.955014
H	2.592834	0.943385	0.833157
H	-0.054371	2.382868	-1.410317
H	-0.483046	-3.072011	1.496739
O	-2.499216	-1.356387	-0.601427
H	-3.284110	-1.827811	-0.893311
O	1.689752	0.842981	0.408290
H	0.945004	0.719442	1.147014
H	-1.966177	-1.149853	-1.404142
H	1.648154	-0.026724	-0.187691
O	-0.868962	1.945690	-1.666653
H	-1.430960	1.919917	-0.874692
O	4.006443	1.034634	1.568506
H	4.186564	1.711799	2.226865
O	-0.432686	-2.227456	1.042163
H	-1.260641	-2.119108	0.537526
O	-0.117494	0.402973	2.033474
H	-0.235875	-0.562948	1.990142
H	-0.957651	0.779983	1.705240
O	-0.737973	-0.528722	-2.473774
H	-0.758777	0.449109	-2.277611
H	-0.811251	-0.631663	-3.426597
O	1.418041	-1.238185	-0.898858
H	0.961083	-1.838034	-0.283928
H	0.778566	-1.077340	-1.622139
H	4.829032	0.878725	1.096829

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	0.977316
O1	H3	0.960840
H4	O9	1.003070
H5	O13	0.959370
H6	O17	0.960442
O7	H8	0.960987
O7	H11	0.985463
O9	H10	1.056231
O9	H12	1.055135
O13	H14	0.971446
O15	H28	0.960958
O15	H16	0.961474
O17	H18	0.975657
O19	H20	0.974112
O19	H21	0.977618
O22	H24	0.961165
O22	H23	0.997530
O25	H26	0.973020
O25	H27	0.978741

Total SCF energy

	Value	Units
Total Energy	-686.93775618	Eh
Nuclear Repulsion	620.23411591	Eh
Electronic Energy	-1307.17187209	Eh
One Electron Energy	-2169.73037316	Eh
Two Electron Energy	862.55850107	Eh
Potential Energy	-1369.62957373	Eh
Kinetic Energy	682.69181756	Eh
Virial Ratio	2.00621941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06269	0.92737	-0.13531
y	-0.59192	0.35639	-0.23553
z	-0.16861	0.32145	0.15283
μ [Debye]			0.79222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93775618	Eh
Dispersion correction	-0.01075095	Eh
Final Single Point Energy	-686.86878176	Eh
Nuclear Repulsion	620.23411591	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.367131	1.144019	0.612050
H	-2.634152	0.282317	0.236238
H	-3.158585	1.565072	0.957822
H	2.593397	0.942836	0.831998
H	-0.057114	2.386731	-1.415814
H	-0.489196	-3.074836	1.495911
O	-2.500977	-1.352235	-0.601785
H	-3.287101	-1.821082	-0.894364
O	1.690327	0.839218	0.408355
H	0.946748	0.714016	1.148498
H	-1.966135	-1.148610	-1.404032
H	1.649734	-0.030266	-0.187554
O	-0.871328	1.945748	-1.668336
H	-1.430525	1.919995	-0.874480
O	4.005930	1.042885	1.569352
H	4.182598	1.722536	2.225529
O	-0.436758	-2.229997	1.042112
H	-1.263463	-2.120583	0.535951
O	-0.115257	0.397754	2.034771
H	-0.234982	-0.567993	1.990110
H	-0.954725	0.776461	1.706677
O	-0.738317	-0.529443	-2.473603
H	-0.755749	0.448455	-2.277711
H	-0.811055	-0.632143	-3.426522
O	1.417850	-1.242584	-0.899667
H	0.960942	-1.842768	-0.285196
H	0.777936	-1.080514	-1.622278
H	4.830298	0.886856	1.101148

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	0.977274
O1	H3	0.960856
H4	O9	1.002869
H5	O13	0.959780
H6	O17	0.960435
O7	H8	0.960943
O7	H11	0.985454
O9	H10	1.056597
O9	H12	1.054873
O13	H14	0.971376
O15	H28	0.960803
O15	H16	0.961096
O17	H18	0.975506
O19	H20	0.974164
O19	H21	0.977636
O22	H24	0.961193
O22	H23	0.997478
O25	H26	0.972913
O25	H27	0.978736

Total SCF energy

	Value	Units
Total Energy	-686.93775315	Eh
Nuclear Repulsion	620.15498963	Eh
Electronic Energy	-1307.09274277	Eh
One Electron Energy	-2169.57516057	Eh
Two Electron Energy	862.48241780	Eh
Potential Energy	-1369.62998426	Eh
Kinetic Energy	682.69223111	Eh
Virial Ratio	2.00621879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05816	0.92625	-0.13191
y	-0.58398	0.35646	-0.22752
z	-0.17136	0.32203	0.15067
μ [Debye]			0.77042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93775315	Eh
Dispersion correction	-0.01074674	Eh
Final Single Point Energy	-686.86878267	Eh
Nuclear Repulsion	620.15498963	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.363193	1.146509	0.613323
H	-2.631088	0.285658	0.237175
H	-3.154318	1.567842	0.959333
H	2.593402	0.944002	0.833656
H	-0.057176	2.390117	-1.418288
H	-0.498020	-3.079627	1.494872
O	-2.502647	-1.347221	-0.601627
H	-3.289191	-1.814493	-0.894733
O	1.691958	0.833324	0.409690
H	0.946676	0.709606	1.149249
H	-1.965457	-1.147231	-1.403015
H	1.655006	-0.037673	-0.183819
O	-0.871200	1.947057	-1.670314
H	-1.429595	1.920949	-0.876421
O	4.006866	1.054511	1.569618
H	4.180911	1.735204	2.223463
O	-0.442313	-2.234269	1.042591
H	-1.266867	-2.122884	0.534114
O	-0.113368	0.391406	2.037136
H	-0.234249	-0.574114	1.990563
H	-0.952200	0.771585	1.709281
O	-0.739278	-0.530053	-2.474409
H	-0.757963	0.447896	-2.279099
H	-0.812282	-0.633243	-3.427286
O	1.418025	-1.248581	-0.902550
H	0.961509	-1.849418	-0.288901
H	0.776793	-1.083750	-1.623162
H	4.832446	0.898757	1.104720

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	0.976893
O1	H3	0.960793
H4	O9	1.002296
H5	O13	0.960445
H6	O17	0.960360
O7	H8	0.960680
O7	H11	0.985288
O9	H10	1.057213
O9	H12	1.054635
O13	H14	0.970955
O15	H28	0.960194
O15	H16	0.959765
O17	H18	0.975113
O19	H20	0.974172
O19	H21	0.977581
O22	H24	0.961224
O22	H23	0.997436
O25	H26	0.972614
O25	H27	0.978585

Total SCF energy

	Value	Units
Total Energy	-686.93767304	Eh
Nuclear Repulsion	619.89716155	Eh
Electronic Energy	-1306.83483459	Eh
One Electron Energy	-2169.05924506	Eh
Two Electron Energy	862.22441048	Eh
Potential Energy	-1369.63432745	Eh
Kinetic Energy	682.69665441	Eh
Virial Ratio	2.00621216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05949	0.92846	-0.13103
y	-0.57706	0.35776	-0.21930
z	-0.17192	0.32225	0.15033
μ [Debye]			0.75341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93767304	Eh
Dispersion correction	-0.01073631	Eh
Final Single Point Energy	-686.86877965	Eh
Nuclear Repulsion	619.89716155	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.362844	1.146901	0.613747
H	-2.631261	0.286072	0.237869
H	-3.153626	1.568829	0.959847
H	2.594543	0.941743	0.832776
H	-0.056377	2.390089	-1.418975
H	-0.500468	-3.081142	1.495025
O	-2.503191	-1.346598	-0.601718
H	-3.290457	-1.812917	-0.894643
O	1.692031	0.831687	0.411054
H	0.947875	0.706125	1.151585
H	-1.965926	-1.146837	-1.403087
H	1.653189	-0.036276	-0.186215
O	-0.870610	1.947614	-1.670896
H	-1.428306	1.920907	-0.876417
O	4.007436	1.057156	1.569629
H	4.179267	1.740439	2.221986
O	-0.443441	-2.235965	1.042572
H	-1.268156	-2.122800	0.534679
O	-0.113275	0.389372	2.037832
H	-0.235747	-0.575940	1.990247
H	-0.951194	0.771230	1.709479
O	-0.739820	-0.529758	-2.474716
H	-0.755844	0.448214	-2.279262
H	-0.812931	-0.632953	-3.427557
O	1.418623	-1.249527	-0.902739
H	0.962564	-1.850752	-0.289253
H	0.777319	-1.085219	-1.623336
H	4.833805	0.902175	1.105646

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	0.976913
O1	H3	0.960804
H4	O9	1.002242
H5	O13	0.960325
H6	O17	0.960359
O7	H8	0.960753
O7	H11	0.985267
O9	H10	1.057317
O9	H12	1.054324
O13	H14	0.971048
O15	H28	0.960305
O15	H16	0.960193
O17	H18	0.975149
O19	H20	0.974213
O19	H21	0.977619
O22	H24	0.961197
O22	H23	0.997441
O25	H26	0.972536
O25	H27	0.978534

Total SCF energy

	Value	Units
Total Energy	-686.93764221	Eh
Nuclear Repulsion	619.80006416	Eh
Electronic Energy	-1306.73770636	Eh
One Electron Energy	-2168.86484166	Eh
Two Electron Energy	862.12713529	Eh
Potential Energy	-1369.63220364	Eh
Kinetic Energy	682.69456144	Eh
Virial Ratio	2.00621520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05965	0.92900	-0.13065
y	-0.57242	0.35718	-0.21525
z	-0.17528	0.32345	0.14817
μ [Debye]			0.74260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93764221	Eh
Dispersion correction	-0.01073311	Eh
Final Single Point Energy	-686.86878189	Eh
Nuclear Repulsion	619.80006416	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF8_orca
O	-2.362844	1.146901	0.613747
H	-2.631261	0.286072	0.237869
H	-3.153626	1.568829	0.959847
H	2.594543	0.941743	0.832776
H	-0.056377	2.390089	-1.418975
H	-0.500468	-3.081142	1.495025
O	-2.503191	-1.346598	-0.601718
H	-3.290457	-1.812917	-0.894643
O	1.692031	0.831687	0.411054
H	0.947875	0.706125	1.151585
H	-1.965926	-1.146837	-1.403087
H	1.653189	-0.036276	-0.186215
O	-0.870610	1.947614	-1.670896
H	-1.428306	1.920907	-0.876417
O	4.007436	1.057156	1.569629
H	4.179267	1.740439	2.221986
O	-0.443441	-2.235965	1.042572
H	-1.268156	-2.122800	0.534679
O	-0.113275	0.389372	2.037832
H	-0.235747	-0.575940	1.990247
H	-0.951194	0.771230	1.709479
O	-0.739820	-0.529758	-2.474716
H	-0.755844	0.448214	-2.279262
H	-0.812931	-0.632953	-3.427557
O	1.418623	-1.249527	-0.902739
H	0.962564	-1.850752	-0.289253
H	0.777319	-1.085219	-1.623336
H	4.833805	0.902175	1.105646

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	0.976913
O1	H3	0.960804
H4	O9	1.002242
H5	O13	0.960325
H6	O17	0.960359
O7	H8	0.960753
O7	H11	0.985267
O9	H10	1.057317
O9	H12	1.054324
O13	H14	0.971048
O15	H28	0.960305
O15	H16	0.960193
O17	H18	0.975149
O19	H20	0.974213
O19	H21	0.977619
O22	H24	0.961197
O22	H23	0.997441
O25	H26	0.972536
O25	H27	0.978534

Total SCF energy

	Value	Units
Total Energy	-686.93763512	Eh
Nuclear Repulsion	619.80006416	Eh
Electronic Energy	-1306.73769928	Eh
One Electron Energy	-2168.86444279	Eh
Two Electron Energy	862.12674351	Eh
Potential Energy	-1369.63175549	Eh
Kinetic Energy	682.69412037	Eh
Virial Ratio	2.00621584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05965	0.92898	-0.13067
y	-0.57242	0.35712	-0.21530
z	-0.17528	0.32351	0.14823
μ [Debye]			0.74280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93763512	Eh
Dispersion correction	-0.01073311	Eh
Final Single Point Energy	-686.86877481	Eh
Nuclear Repulsion	619.80006416	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497653
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

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