/9H2O/9Agua-solo/basicity/gas CONF70

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.325569	1.558879	-4.283473
H	0.113907	2.392365	-4.466046
H	-1.044708	1.498742	-4.914850
H	1.535321	1.340663	-0.006690
H	-1.684857	-1.325813	2.009342
H	0.590854	-2.011220	-0.124972
O	0.113049	-1.185438	2.801837
H	0.678513	-1.562869	2.100974
O	0.676804	1.878264	-0.027885
H	0.228954	1.785645	0.874492
H	0.377158	-1.592360	3.630889
H	0.024705	1.496506	-0.797825
O	-2.317575	-1.237209	1.280620
H	-2.700189	-0.360144	1.370236
O	2.710651	0.350380	0.121923
H	2.413066	-0.577066	0.179016
O	1.386075	-2.038108	0.458644
H	1.769903	-2.914699	0.372028
O	-0.451565	1.432835	2.233310
H	-0.157304	0.573014	2.592356
H	-0.376715	2.082972	2.935959
O	-0.924202	-1.686478	-0.878347
H	-1.534377	-1.532240	-0.102429
H	-1.331541	-2.374170	-1.412752
O	-0.812426	0.951148	-1.713678
H	-0.653840	1.174299	-2.658933
H	-0.871796	-0.018143	-1.614594
H	3.476587	0.388650	-0.454428

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	0.958861
O1	H2	0.959777
H4	O9	1.013171
H5	O13	0.969133
H6	O17	0.986766
O7	H8	0.976429
O7	H11	0.960555
O9	H12	1.078786
O9	H10	1.011648
O13	H14	0.961076
O15	H16	0.975691
O15	H28	0.959324
O17	H18	0.960853
O19	H20	0.977136
O19	H21	0.960206
O22	H23	0.999075
O22	H24	0.961475
O25	H26	0.984100
O25	H27	0.976149

Total SCF energy

	Value	Units
Total Energy	-686.93258057	Eh
Nuclear Repulsion	606.72444130	Eh
Electronic Energy	-1293.65702187	Eh
One Electron Energy	-2143.10977218	Eh
Two Electron Energy	849.45275031	Eh
Potential Energy	-1369.67745334	Eh
Kinetic Energy	682.74487277	Eh
Virial Ratio	2.00613363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60968	0.07221	0.68189
y	-1.31289	0.67848	-0.63441
z	-0.39156	-0.20572	-0.59728
μ [Debye]			2.81231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93258057	Eh
Dispersion correction	-0.01007085	Eh
Final Single Point Energy	-686.86726996	Eh
Nuclear Repulsion	606.7244413	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.325483	1.557776	-4.284719
H	0.114857	2.391273	-4.467193
H	-1.049608	1.501609	-4.912617
H	1.534639	1.339814	-0.008480
H	-1.685289	-1.327952	2.008080
H	0.591772	-2.012357	-0.123718
O	0.112850	-1.185329	2.801494
H	0.680654	-1.561511	2.101740
O	0.677008	1.878688	-0.027686
H	0.230947	1.786766	0.875687
H	0.375625	-1.590352	3.631743
H	0.022831	1.499201	-0.796781
O	-2.317936	-1.239507	1.279185
H	-2.699175	-0.361789	1.368072
O	2.710286	0.349222	0.120463
H	2.413420	-0.578298	0.180176
O	1.385777	-2.039920	0.461494
H	1.770318	-2.916216	0.375322
O	-0.450507	1.433234	2.233074
H	-0.155864	0.573230	2.591779
H	-0.379036	2.083019	2.936493
O	-0.923836	-1.685973	-0.877834
H	-1.534811	-1.532770	-0.101859
H	-1.330187	-2.372674	-1.414295
O	-0.812599	0.952891	-1.714357
H	-0.652877	1.175861	-2.659699
H	-0.871168	-0.016417	-1.615171
H	3.476274	0.386882	-0.455674

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	0.960087
O1	H2	0.960163
H4	O9	1.013057
H5	O13	0.969202
H6	O17	0.986751
O7	H8	0.976509
O7	H11	0.960421
O9	H12	1.078640
O9	H10	1.011683
O13	H14	0.961058
O15	H16	0.975699
O15	H28	0.959213
O17	H18	0.960829
O19	H20	0.977287
O19	H21	0.960274
O22	H23	0.999449
O22	H24	0.961494
O25	H26	0.984326
O25	H27	0.976128

Total SCF energy

	Value	Units
Total Energy	-686.93258657	Eh
Nuclear Repulsion	606.66857568	Eh
Electronic Energy	-1293.60116225	Eh
One Electron Energy	-2143.00165362	Eh
Two Electron Energy	849.40049137	Eh
Potential Energy	-1369.67255912	Eh
Kinetic Energy	682.73997254	Eh
Virial Ratio	2.00614087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60886	0.07260	0.68146
y	-1.30468	0.67806	-0.62661
z	-0.38684	-0.20451	-0.59135
μ [Debye]			2.79219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93258657	Eh
Dispersion correction	-0.01006894	Eh
Final Single Point Energy	-686.86728073	Eh
Nuclear Repulsion	606.66857568	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.327970	1.555238	-4.287984
H	0.118402	2.385946	-4.472344
H	-1.065799	1.512813	-4.904466
H	1.535172	1.340678	-0.006863
H	-1.685022	-1.334634	2.003177
H	0.592900	-2.017934	-0.115401
O	0.114153	-1.182026	2.801407
H	0.680310	-1.564234	2.103213
O	0.678362	1.880029	-0.027062
H	0.231482	1.789724	0.876343
H	0.371085	-1.583557	3.634877
H	0.026333	1.502214	-0.797845
O	-2.317901	-1.247263	1.274122
H	-2.696093	-0.367998	1.361010
O	2.709474	0.345171	0.115201
H	2.413440	-0.582158	0.179320
O	1.386226	-2.044647	0.470602
H	1.771502	-2.920991	0.388790
O	-0.447174	1.434949	2.232228
H	-0.153119	0.574207	2.590481
H	-0.385256	2.083713	2.937669
O	-0.920596	-1.683174	-0.877244
H	-1.533870	-1.534454	-0.100730
H	-1.323500	-2.367206	-1.419689
O	-0.813815	0.960240	-1.715792
H	-0.651718	1.180716	-2.661883
H	-0.873298	-0.008769	-1.615404
H	3.475180	0.381790	-0.461033

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	0.962414
O1	H2	0.960891
H4	O9	1.012636
H5	O13	0.969376
H6	O17	0.986651
O7	H8	0.976776
O7	H11	0.960163
O9	H12	1.077958
O9	H10	1.011928
O13	H14	0.961086
O15	H16	0.975544
O15	H28	0.959006
O17	H18	0.960786
O19	H20	0.977594
O19	H21	0.960404
O22	H23	1.000598
O22	H24	0.961498
O25	H26	0.984872
O25	H27	0.976009

Total SCF energy

	Value	Units
Total Energy	-686.93257343	Eh
Nuclear Repulsion	606.53297518	Eh
Electronic Energy	-1293.46554860	Eh
One Electron Energy	-2142.73806891	Eh
Two Electron Energy	849.27252030	Eh
Potential Energy	-1369.66576521	Eh
Kinetic Energy	682.73319178	Eh
Virial Ratio	2.00615084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59548	0.07470	0.67018
y	-1.29809	0.67997	-0.61812
z	-0.37234	-0.20185	-0.57419
μ [Debye]			2.73867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93257343	Eh
Dispersion correction	-0.01006398	Eh
Final Single Point Energy	-686.86728337	Eh
Nuclear Repulsion	606.53297518	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.330475	1.556064	-4.287762
H	0.118956	2.384419	-4.474068
H	-1.067551	1.514996	-4.903584
H	1.534760	1.339592	-0.009192
H	-1.685084	-1.334889	2.003098
H	0.594307	-2.017387	-0.115866
O	0.112870	-1.182015	2.801484
H	0.681074	-1.562361	2.103883
O	0.678864	1.880385	-0.026948
H	0.233391	1.789579	0.877222
H	0.370780	-1.582500	3.635213
H	0.024652	1.504500	-0.796673
O	-2.317425	-1.248139	1.273559
H	-2.696584	-0.369230	1.360164
O	2.709316	0.344297	0.114517
H	2.413467	-0.582946	0.179977
O	1.385688	-2.045540	0.472665
H	1.770437	-2.922135	0.390998
O	-0.447430	1.434698	2.231720
H	-0.153982	0.573814	2.590040
H	-0.385660	2.083223	2.937250
O	-0.919093	-1.683045	-0.877361
H	-1.532904	-1.534254	-0.101325
H	-1.321924	-2.366833	-1.420054
O	-0.813708	0.960828	-1.715591
H	-0.651680	1.181396	-2.661582
H	-0.871171	-0.008273	-1.615187
H	3.475001	0.380134	-0.461904

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	0.961355
O1	H2	0.960661
H4	O9	1.012586
H5	O13	0.969334
H6	O17	0.986633
O7	H8	0.976814
O7	H11	0.960213
O9	H12	1.077849
O9	H10	1.012035
O13	H14	0.961115
O15	H16	0.975495
O15	H28	0.959072
O17	H18	0.960791
O19	H20	0.977561
O19	H21	0.960298
O22	H23	1.000567
O22	H24	0.961434
O25	H26	0.984785
O25	H27	0.975981

Total SCF energy

	Value	Units
Total Energy	-686.93259078	Eh
Nuclear Repulsion	606.55945898	Eh
Electronic Energy	-1293.49204976	Eh
One Electron Energy	-2142.78908068	Eh
Two Electron Energy	849.29703092	Eh
Potential Energy	-1369.66926063	Eh
Kinetic Energy	682.73666985	Eh
Virial Ratio	2.00614574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60102	0.07416	0.67518
y	-1.29556	0.67967	-0.61589
z	-0.37442	-0.20130	-0.57572
μ [Debye]			2.74542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93259078	Eh
Dispersion correction	-0.01006484	Eh
Final Single Point Energy	-686.86729106	Eh
Nuclear Repulsion	606.55945898	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.337612	1.557843	-4.287862
H	0.121424	2.379256	-4.479025
H	-1.075066	1.522655	-4.900523
H	1.535317	1.338767	-0.010811
H	-1.684825	-1.335077	2.002626
H	0.595293	-2.018506	-0.113240
O	0.109585	-1.181049	2.802399
H	0.679664	-1.559864	2.105261
O	0.680659	1.881398	-0.026277
H	0.235266	1.788918	0.878070
H	0.370209	-1.580104	3.636117
H	0.024965	1.507640	-0.795354
O	-2.315749	-1.249802	1.271753
H	-2.698674	-0.372483	1.358199
O	2.709341	0.342116	0.111747
H	2.414548	-0.585018	0.181969
O	1.385344	-2.046678	0.477044
H	1.767936	-2.924527	0.398222
O	-0.448681	1.433979	2.230101
H	-0.156515	0.572828	2.588714
H	-0.385819	2.082199	2.935523
O	-0.913658	-1.681821	-0.878717
H	-1.528411	-1.534709	-0.103452
H	-1.315905	-2.365463	-1.421872
O	-0.813138	0.962606	-1.714543
H	-0.653602	1.184477	-2.660378
H	-0.867442	-0.006745	-1.615197
H	3.474445	0.375531	-0.465812

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	0.959390
O1	H2	0.960196
H4	O9	1.012486
H5	O13	0.969284
H6	O17	0.986615
O7	H8	0.976981
O7	H11	0.960341
O9	H12	1.077548
O9	H10	1.012310
O13	H14	0.961142
O15	H16	0.975403
O15	H28	0.959205
O17	H18	0.960837
O19	H20	0.977520
O19	H21	0.960084
O22	H23	1.000299
O22	H24	0.961346
O25	H26	0.984521
O25	H27	0.975941

Total SCF energy

	Value	Units
Total Energy	-686.93262971	Eh
Nuclear Repulsion	606.63048614	Eh
Electronic Energy	-1293.56311584	Eh
One Electron Energy	-2142.92597428	Eh
Two Electron Energy	849.36285844	Eh
Potential Energy	-1369.67510521	Eh
Kinetic Energy	682.74247551	Eh
Virial Ratio	2.00613724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60750	0.07344	0.68094
y	-1.29829	0.68033	-0.61796
z	-0.37279	-0.20152	-0.57431
μ [Debye]			2.75570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93262971	Eh
Dispersion correction	-0.010067	Eh
Final Single Point Energy	-686.86729637	Eh
Nuclear Repulsion	606.63048614	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.345922	1.558279	-4.289725
H	0.126536	2.371113	-4.485583
H	-1.090756	1.536641	-4.894431
H	1.536836	1.338276	-0.010878
H	-1.684630	-1.336966	2.000750
H	0.599594	-2.017860	-0.110850
O	0.106832	-1.178838	2.804202
H	0.676984	-1.559493	2.107910
O	0.683398	1.882517	-0.025427
H	0.236826	1.788867	0.878563
H	0.367680	-1.576148	3.638742
H	0.027825	1.510503	-0.794816
O	-2.314212	-1.253765	1.268433
H	-2.700893	-0.378037	1.354338
O	2.709707	0.338550	0.108337
H	2.414586	-0.588130	0.181381
O	1.385193	-2.049191	0.485547
H	1.765511	-2.928235	0.408926
O	-0.449046	1.434092	2.228092
H	-0.159418	0.572260	2.587458
H	-0.387252	2.082056	2.933845
O	-0.906521	-1.681064	-0.879628
H	-1.523907	-1.533405	-0.106666
H	-1.307988	-2.363845	-1.424467
O	-0.812333	0.965817	-1.713703
H	-0.655215	1.188236	-2.659756
H	-0.864112	-0.003694	-1.614974
H	3.473601	0.369812	-0.470955

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	0.959643
O1	H2	0.960352
H4	O9	1.012307
H5	O13	0.969321
H6	O17	0.986832
O7	H8	0.977136
O7	H11	0.960393
O9	H12	1.077093
O9	H10	1.012618
O13	H14	0.961146
O15	H16	0.975278
O15	H28	0.959214
O17	H18	0.960849
O19	H20	0.977641
O19	H21	0.960085
O22	H23	1.000219
O22	H24	0.961361
O25	H26	0.984466
O25	H27	0.975900

Total SCF energy

	Value	Units
Total Energy	-686.93266062	Eh
Nuclear Repulsion	606.61417792	Eh
Electronic Energy	-1293.54683854	Eh
One Electron Energy	-2142.89132148	Eh
Two Electron Energy	849.34448294	Eh
Potential Energy	-1369.67386861	Eh
Kinetic Energy	682.74120799	Eh
Virial Ratio	2.00613915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60492	0.07448	0.67941
y	-1.29267	0.67981	-0.61285
z	-0.37405	-0.19995	-0.57400
μ [Debye]			2.74545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93266062	Eh
Dispersion correction	-0.01006714	Eh
Final Single Point Energy	-686.86730076	Eh
Nuclear Repulsion	606.61417792	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.365424	1.559083	-4.295103
H	0.138423	2.351935	-4.500642
H	-1.129248	1.572008	-4.880328
H	1.540428	1.336785	-0.011823
H	-1.685649	-1.340968	1.995908
H	0.603199	-2.022363	-0.098861
O	0.100608	-1.174398	2.807714
H	0.671913	-1.558368	2.113634
O	0.689710	1.884725	-0.023506
H	0.241506	1.788892	0.880198
H	0.360535	-1.567853	3.644422
H	0.033307	1.517379	-0.793088
O	-2.311939	-1.261420	1.260201
H	-2.705914	-0.388875	1.344965
O	2.711303	0.331373	0.100192
H	2.417469	-0.594752	0.184750
O	1.385915	-2.053040	0.501685
H	1.762467	-2.934507	0.433384
O	-0.449504	1.434648	2.223627
H	-0.164649	0.571437	2.584587
H	-0.390337	2.082324	2.930072
O	-0.891779	-1.677868	-0.882510
H	-1.513182	-1.537476	-0.111523
H	-1.287843	-2.359923	-1.432492
O	-0.809844	0.972893	-1.712570
H	-0.657902	1.196736	-2.659143
H	-0.856712	0.003105	-1.615696
H	3.472070	0.356787	-0.483421

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	0.962332
O1	H2	0.961625
H4	O9	1.011976
H5	O13	0.969449
H6	O17	0.987036
O7	H8	0.977532
O7	H11	0.960442
O9	H12	1.076134
O9	H10	1.013288
O13	H14	0.961112
O15	H16	0.975293
O15	H28	0.959175
O17	H18	0.960958
O19	H20	0.978043
O19	H21	0.960234
O22	H23	1.000136
O22	H24	0.961533
O25	H26	0.984476
O25	H27	0.975741

Total SCF energy

	Value	Units
Total Energy	-686.93270888	Eh
Nuclear Repulsion	606.51227333	Eh
Electronic Energy	-1293.44498221	Eh
One Electron Energy	-2142.69545058	Eh
Two Electron Energy	849.25046837	Eh
Potential Energy	-1369.66546157	Eh
Kinetic Energy	682.73275270	Eh
Virial Ratio	2.00615168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59992	0.07593	0.67585
y	-1.29167	0.68126	-0.61041
z	-0.35761	-0.19911	-0.55672
μ [Debye]			2.71307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93270888	Eh
Dispersion correction	-0.01006429	Eh
Final Single Point Energy	-686.86729724	Eh
Nuclear Repulsion	606.51227333	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.361928	1.560235	-4.293678
H	0.133315	2.357719	-4.497052
H	-1.119383	1.563582	-4.885057
H	1.540736	1.337452	-0.009805
H	-1.686152	-1.339524	1.996955
H	0.601826	-2.021424	-0.101096
O	0.101807	-1.175645	2.807365
H	0.672694	-1.558953	2.112778
O	0.688769	1.883612	-0.023951
H	0.239674	1.788568	0.879166
H	0.361246	-1.570645	3.643428
H	0.034105	1.513808	-0.794197
O	-2.313101	-1.258977	1.261985
H	-2.705671	-0.385911	1.347209
O	2.711750	0.333256	0.102751
H	2.417279	-0.592924	0.184450
O	1.386219	-2.051263	0.497201
H	1.764063	-2.931922	0.426787
O	-0.449277	1.434793	2.224783
H	-0.163039	0.572030	2.585512
H	-0.388412	2.082927	2.930707
O	-0.895261	-1.679332	-0.881913
H	-1.515990	-1.536165	-0.111072
H	-1.292473	-2.361964	-1.430303
O	-0.809743	0.970272	-1.712699
H	-0.657755	1.194117	-2.659272
H	-0.859004	0.000579	-1.615782
H	3.472630	0.360007	-0.480562

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	0.960978
O1	H2	0.960525
H4	O9	1.012096
H5	O13	0.969399
H6	O17	0.986976
O7	H8	0.977388
O7	H11	0.960383
O9	H12	1.076392
O9	H10	1.013084
O13	H14	0.961051
O15	H16	0.975293
O15	H28	0.959118
O17	H18	0.960877
O19	H20	0.977966
O19	H21	0.960266
O22	H23	0.999999
O22	H24	0.961507
O25	H26	0.984483
O25	H27	0.975768

Total SCF energy

	Value	Units
Total Energy	-686.93268823	Eh
Nuclear Repulsion	606.51699245	Eh
Electronic Energy	-1293.44968068	Eh
One Electron Energy	-2142.70181169	Eh
Two Electron Energy	849.25213102	Eh
Potential Energy	-1369.67074747	Eh
Kinetic Energy	682.73805924	Eh
Virial Ratio	2.00614383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59944	0.07549	0.67492
y	-1.29413	0.68112	-0.61301
z	-0.36305	-0.19956	-0.56260
μ [Debye]			2.72320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93268823	Eh
Dispersion correction	-0.01006387	Eh
Final Single Point Energy	-686.86730647	Eh
Nuclear Repulsion	606.51699245	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.367357	1.562622	-4.294071
H	0.132403	2.356317	-4.499880
H	-1.124529	1.569756	-4.884634
H	1.542654	1.336502	-0.009217
H	-1.687973	-1.339191	1.995929
H	0.603068	-2.020765	-0.100408
O	0.100355	-1.175458	2.808420
H	0.672027	-1.558908	2.114646
O	0.690539	1.882571	-0.023969
H	0.241021	1.788117	0.879019
H	0.357877	-1.570672	3.644932
H	0.036201	1.512578	-0.794277
O	-2.314385	-1.259252	1.260524
H	-2.707641	-0.386483	1.345203
O	2.713579	0.332723	0.103860
H	2.418165	-0.593124	0.185807
O	1.386974	-2.050591	0.498619
H	1.765493	-2.930886	0.427971
O	-0.448539	1.435672	2.224630
H	-0.163140	0.572894	2.585916
H	-0.387019	2.084207	2.930100
O	-0.894153	-1.680939	-0.881913
H	-1.516007	-1.536785	-0.112317
H	-1.290220	-2.364059	-1.430425
O	-0.808021	0.969083	-1.712640
H	-0.658518	1.194224	-2.659262
H	-0.857097	-0.000714	-1.616776
H	3.473168	0.358865	-0.481146

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	0.960273
O1	H2	0.960244
H4	O9	1.012180
H5	O13	0.969331
H6	O17	0.987032
O7	H8	0.977326
O7	H11	0.960346
O9	H12	1.076303
O9	H10	1.013102
O13	H14	0.961013
O15	H16	0.975283
O15	H28	0.959109
O17	H18	0.960826
O19	H20	0.977940
O19	H21	0.960245
O22	H23	0.999880
O22	H24	0.961451
O25	H26	0.984445
O25	H27	0.975758

Total SCF energy

	Value	Units
Total Energy	-686.93266497	Eh
Nuclear Repulsion	606.44053120	Eh
Electronic Energy	-1293.37319616	Eh
One Electron Energy	-2142.54953037	Eh
Two Electron Energy	849.17633421	Eh
Potential Energy	-1369.67239686	Eh
Kinetic Energy	682.73973190	Eh
Virial Ratio	2.00614133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60006	0.07516	0.67522
y	-1.29279	0.68079	-0.61200
z	-0.36720	-0.19894	-0.56614
μ [Debye]			2.72693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93266497	Eh
Dispersion correction	-0.01006079	Eh
Final Single Point Energy	-686.86731138	Eh
Nuclear Repulsion	606.4405312	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF70_orca
O	-0.367357	1.562622	-4.294071
H	0.132403	2.356317	-4.499880
H	-1.124529	1.569756	-4.884634
H	1.542654	1.336502	-0.009217
H	-1.687973	-1.339191	1.995929
H	0.603068	-2.020765	-0.100408
O	0.100355	-1.175458	2.808420
H	0.672027	-1.558908	2.114646
O	0.690539	1.882571	-0.023969
H	0.241021	1.788117	0.879019
H	0.357877	-1.570672	3.644932
H	0.036201	1.512578	-0.794277
O	-2.314385	-1.259252	1.260524
H	-2.707641	-0.386483	1.345203
O	2.713579	0.332723	0.103860
H	2.418165	-0.593124	0.185807
O	1.386974	-2.050591	0.498619
H	1.765493	-2.930886	0.427971
O	-0.448539	1.435672	2.224630
H	-0.163140	0.572894	2.585916
H	-0.387019	2.084207	2.930100
O	-0.894153	-1.680939	-0.881913
H	-1.516007	-1.536785	-0.112317
H	-1.290220	-2.364059	-1.430425
O	-0.808021	0.969083	-1.712640
H	-0.658518	1.194224	-2.659262
H	-0.857097	-0.000714	-1.616776
H	3.473168	0.358865	-0.481146

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	0.960273
O1	H2	0.960244
H4	O9	1.012180
H5	O13	0.969331
H6	O17	0.987032
O7	H8	0.977326
O7	H11	0.960346
O9	H12	1.076303
O9	H10	1.013102
O13	H14	0.961013
O15	H16	0.975283
O15	H28	0.959109
O17	H18	0.960826
O19	H20	0.977940
O19	H21	0.960245
O22	H23	0.999880
O22	H24	0.961451
O25	H26	0.984445
O25	H27	0.975758

Total SCF energy

	Value	Units
Total Energy	-686.93267433	Eh
Nuclear Repulsion	606.44053120	Eh
Electronic Energy	-1293.37320552	Eh
One Electron Energy	-2142.55006878	Eh
Two Electron Energy	849.17686325	Eh
Potential Energy	-1369.67298526	Eh
Kinetic Energy	682.74031093	Eh
Virial Ratio	2.00614049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60006	0.07513	0.67519
y	-1.29279	0.68081	-0.61197
z	-0.36720	-0.19892	-0.56612
μ [Debye]			2.72683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93267433	Eh
Dispersion correction	-0.01006079	Eh
Final Single Point Energy	-686.86732074	Eh
Nuclear Repulsion	606.4405312	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF70_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497647
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