/6H2O/6Agua-solo/basicity/water CONF46

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.581118	0.717009	1.349686
H	-0.321118	0.969870	0.894938
H	1.313650	1.282739	0.933033
H	0.352810	-2.006694	0.232489
H	-0.736079	-3.133268	-1.450350
H	-1.288818	-0.830537	-1.777146
O	2.414706	2.167811	0.278953
H	2.805600	2.725890	0.959337
O	-1.586223	1.320863	0.245436
H	-1.565990	0.893627	-0.650877
H	3.136142	1.598279	-0.010734
H	-1.580653	2.269826	0.076216
O	-0.936252	-2.379086	-0.884560
H	-1.729106	-2.636171	-0.400074
O	1.058410	-1.705016	0.846596
H	0.927772	-2.214184	1.655209
O	-1.411031	0.079016	-2.097016
H	-2.251440	0.069743	-2.546598
H	0.782218	-0.277151	1.149351

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	1.041520
O1	H3	1.015014
O1	H19	1.033890
H4	O15	0.982857
H5	O13	0.963835
H6	O17	0.971874
O7	H11	0.963719
O7	H8	0.962898
O9	H12	0.963949
O9	H10	0.993135
O13	H14	0.964073
O15	H16	0.964455
O17	H18	0.953151

Solvation input


CPCM Dielectric	-0.13088917Eh
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	-458.16806730	Eh
Nuclear Repulsion	297.68534092	Eh
Electronic Energy	-755.85340821	Eh
One Electron Energy	-1213.38482473	Eh
Two Electron Energy	457.53141652	Eh
Potential Energy	-913.41889453	Eh
Kinetic Energy	455.25082723	Eh
Virial Ratio	2.00640798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34355	0.34075	-0.00280
y	-1.42062	0.03973	-1.38089
z	-0.30505	0.38461	0.07956
μ [Debye]			3.51578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1680673	Eh
Dispersion correction	-0.00561587	Eh
Final Single Point Energy	-458.12890543	Eh
CPCM Dielectric	-0.13088917	Eh
Nuclear Repulsion	297.68534092	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.580475	0.719838	1.348563
H	-0.320215	0.977010	0.892743
H	1.315757	1.281072	0.930261
H	0.353469	-2.006713	0.230696
H	-0.732644	-3.133577	-1.452846
H	-1.270234	-0.828275	-1.780777
O	2.417482	2.168378	0.280855
H	2.808030	2.723370	0.965214
O	-1.585975	1.322471	0.243074
H	-1.558172	0.901023	-0.655944
H	3.138145	1.597111	-0.008022
H	-1.579334	2.272220	0.078745
O	-0.936296	-2.381942	-0.884869
H	-1.727759	-2.643830	-0.400655
O	1.056708	-1.703923	0.847573
H	0.923719	-2.214107	1.654412
O	-1.418129	0.081546	-2.101141
H	-2.275619	0.057214	-2.535343
H	0.776287	-0.276319	1.151343

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	1.041706
O1	H3	1.015185
O1	H19	1.034199
H4	O15	0.983242
H5	O13	0.963861
H6	O17	0.975848
O7	H11	0.963925
O7	H8	0.963790
O9	H12	0.963883
O9	H10	0.993290
O13	H14	0.964086
O15	H16	0.963827
O17	H18	0.961464

Solvation input


CPCM Dielectric	-0.13100307Eh
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	-458.16823481	Eh
Nuclear Repulsion	297.48043204	Eh
Electronic Energy	-755.64866684	Eh
One Electron Energy	-1212.99091865	Eh
Two Electron Energy	457.34225180	Eh
Potential Energy	-913.39842135	Eh
Kinetic Energy	455.23018654	Eh
Virial Ratio	2.00645398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32669	0.34164	0.01495
y	-1.43569	0.03903	-1.39666
z	-0.29190	0.38571	0.09381
μ [Debye]			3.55823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16823481	Eh
Dispersion correction	-0.00561256	Eh
Final Single Point Energy	-458.12905484	Eh
CPCM Dielectric	-0.13100307	Eh
Nuclear Repulsion	297.48043204	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.580222	0.721169	1.346932
H	-0.320471	0.977849	0.889980
H	1.315308	1.287488	0.934661
H	0.351276	-2.007178	0.231346
H	-0.722377	-3.133537	-1.459983
H	-1.270530	-0.826968	-1.774565
O	2.421186	2.168655	0.284071
H	2.812236	2.719516	0.972067
O	-1.582690	1.329982	0.238131
H	-1.561053	0.902584	-0.658605
H	3.139990	1.593996	-0.003226
H	-1.570298	2.278824	0.068692
O	-0.930983	-2.385125	-0.889560
H	-1.721671	-2.653052	-0.407139
O	1.053616	-1.704463	0.849458
H	0.915832	-2.212410	1.656653
O	-1.425972	0.079890	-2.104011
H	-2.298254	0.048421	-2.516037
H	0.780297	-0.273060	1.145006

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	1.042083
O1	H3	1.015399
O1	H19	1.034067
H4	O15	0.983352
H5	O13	0.963857
H6	O17	0.977286
O7	H11	0.964081
O7	H8	0.964213
O9	H12	0.963932
O9	H10	0.993616
O13	H14	0.964211
O15	H16	0.963617
O17	H18	0.965211

Solvation input


CPCM Dielectric	-0.13130150Eh
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	-458.16828940	Eh
Nuclear Repulsion	297.33100651	Eh
Electronic Energy	-755.49929591	Eh
One Electron Energy	-1212.68591738	Eh
Two Electron Energy	457.18662147	Eh
Potential Energy	-913.38498644	Eh
Kinetic Energy	455.21669704	Eh
Virial Ratio	2.00648393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32963	0.34325	0.01363
y	-1.44545	0.03994	-1.40551
z	-0.26832	0.38565	0.11733
μ [Debye]			3.58511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1682894	Eh
Dispersion correction	-0.00561087	Eh
Final Single Point Energy	-458.1290862	Eh
CPCM Dielectric	-0.1313015	Eh
Nuclear Repulsion	297.33100651	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.579676	0.724707	1.344637
H	-0.320005	0.983431	0.886295
H	1.317420	1.285545	0.929459
H	0.352372	-2.006353	0.229521
H	-0.711521	-3.132449	-1.467036
H	-1.275638	-0.829386	-1.771178
O	2.426355	2.169370	0.288428
H	2.816592	2.714902	0.981298
O	-1.580156	1.337276	0.233428
H	-1.560698	0.906508	-0.661840
H	3.144119	1.593040	0.001749
H	-1.563487	2.285508	0.060670
O	-0.925479	-2.387676	-0.893712
H	-1.715054	-2.662524	-0.413213
O	1.051371	-1.702511	0.851090
H	0.909654	-2.210967	1.657298
O	-1.436528	0.075692	-2.103678
H	-2.317877	0.040021	-2.497546
H	0.774510	-0.271540	1.148179

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	1.042325
O1	H3	1.015469
O1	H19	1.033956
H4	O15	0.983498
H5	O13	0.963932
H6	O17	0.977552
O7	H11	0.964119
O7	H8	0.964344
O9	H12	0.963985
O9	H10	0.993702
O13	H14	0.964287
O15	H16	0.963630
O17	H18	0.966013

Solvation input


CPCM Dielectric	-0.13146615Eh
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	-458.16834254	Eh
Nuclear Repulsion	297.23639967	Eh
Electronic Energy	-755.40474221	Eh
One Electron Energy	-1212.48984925	Eh
Two Electron Energy	457.08510704	Eh
Potential Energy	-913.38090171	Eh
Kinetic Energy	455.21255917	Eh
Virial Ratio	2.00649319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32929	0.34440	0.01511
y	-1.46307	0.03979	-1.42328
z	-0.25572	0.38463	0.12891
μ [Debye]			3.63269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16834254	Eh
Dispersion correction	-0.00560866	Eh
Final Single Point Energy	-458.12912114	Eh
CPCM Dielectric	-0.13146615	Eh
Nuclear Repulsion	297.23639967	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.577378	0.734626	1.337756
H	-0.317426	1.001076	0.872425
H	1.323170	1.289412	0.928098
H	0.354568	-2.004044	0.223889
H	-0.673497	-3.127699	-1.492103
H	-1.295874	-0.841117	-1.764670
O	2.443778	2.169601	0.303848
H	2.833512	2.700208	1.008740
O	-1.571297	1.362803	0.218749
H	-1.561403	0.918832	-0.670428
H	3.157109	1.586913	0.018754
H	-1.539153	2.308448	0.032488
O	-0.907560	-2.396338	-0.908396
H	-1.692328	-2.697336	-0.434715
O	1.042811	-1.697649	0.856795
H	0.885094	-2.203626	1.662038
O	-1.477922	0.060211	-2.097086
H	-2.380777	0.011704	-2.439083
H	0.765307	-0.263387	1.146668

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	1.043170
O1	H3	1.015782
O1	H19	1.033374
H4	O15	0.983934
H5	O13	0.964566
H6	O17	0.977770
O7	H11	0.964181
O7	H8	0.964525
O9	H12	0.964350
O9	H10	0.993903
O13	H14	0.964798
O15	H16	0.964004
O17	H18	0.966676

Solvation input


CPCM Dielectric	-0.13179889Eh
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	-458.16848239	Eh
Nuclear Repulsion	296.92415975	Eh
Electronic Energy	-755.09264214	Eh
One Electron Energy	-1211.85517721	Eh
Two Electron Energy	456.76253507	Eh
Potential Energy	-913.37328737	Eh
Kinetic Energy	455.20480497	Eh
Virial Ratio	2.00651065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30837	0.34755	0.03917
y	-1.50585	0.04061	-1.46523
z	-0.23353	0.37967	0.14614
μ [Debye]			3.74413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16848239	Eh
Dispersion correction	-0.00559916	Eh
Final Single Point Energy	-458.12921048	Eh
CPCM Dielectric	-0.13179889	Eh
Nuclear Repulsion	296.92415975	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.576319	0.742553	1.332499
H	-0.315207	1.014455	0.862714
H	1.327980	1.292850	0.927559
H	0.355657	-2.001238	0.219864
H	-0.642574	-3.124316	-1.512540
H	-1.316184	-0.851038	-1.759738
O	2.459149	2.169340	0.317453
H	2.849097	2.688653	1.030425
O	-1.563844	1.386123	0.209902
H	-1.572314	0.921982	-0.670008
H	3.168828	1.582688	0.031488
H	-1.517090	2.327540	0.003522
O	-0.893406	-2.404051	-0.921571
H	-1.672422	-2.727162	-0.452528
O	1.035705	-1.693508	0.861134
H	0.865370	-2.196064	1.666168
O	-1.516082	0.048908	-2.084928
H	-2.423489	-0.008719	-2.402382
H	0.759877	-0.256326	1.144665

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	1.043766
O1	H3	1.015774
O1	H19	1.032828
H4	O15	0.984068
H5	O13	0.964854
H6	O17	0.977553
O7	H11	0.964148
O7	H8	0.964404
O9	H12	0.964907
O9	H10	0.994857
O13	H14	0.965022
O15	H16	0.964187
O17	H18	0.963060

Solvation input


CPCM Dielectric	-0.13181401Eh
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	-458.16855611	Eh
Nuclear Repulsion	296.66042323	Eh
Electronic Energy	-754.82897933	Eh
One Electron Energy	-1211.32569367	Eh
Two Electron Energy	456.49671434	Eh
Potential Energy	-913.37858516	Eh
Kinetic Energy	455.21002906	Eh
Virial Ratio	2.00649926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28407	0.34954	0.06548
y	-1.54789	0.03953	-1.50836
z	-0.24096	0.37270	0.13175
μ [Debye]			3.85215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16855611	Eh
Dispersion correction	-0.00558896	Eh
Final Single Point Energy	-458.12928006	Eh
CPCM Dielectric	-0.13181401	Eh
Nuclear Repulsion	296.66042323	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.575617	0.744097	1.332170
H	-0.314370	1.017296	0.860110
H	1.328797	1.296071	0.933004
H	0.354280	-2.000203	0.220509
H	-0.637024	-3.125327	-1.516222
H	-1.320218	-0.851980	-1.759022
O	2.463871	2.167564	0.322512
H	2.854538	2.687286	1.033991
O	-1.561403	1.388294	0.205690
H	-1.569637	0.925376	-0.674036
H	3.172882	1.580927	0.035240
H	-1.515640	2.328772	-0.000296
O	-0.889998	-2.406210	-0.926313
H	-1.666968	-2.731572	-0.457480
O	1.033520	-1.692349	0.861848
H	0.861852	-2.192506	1.667711
O	-1.528804	0.046108	-2.083176
H	-2.437197	-0.015317	-2.394316
H	0.761245	-0.253647	1.141751

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	1.043818
O1	H3	1.015524
O1	H19	1.032575
H4	O15	0.983594
H5	O13	0.963908
H6	O17	0.977316
O7	H11	0.964036
O7	H8	0.963812
O9	H12	0.963859
O9	H10	0.994122
O13	H14	0.964027
O15	H16	0.963868
O17	H18	0.962164

Solvation input


CPCM Dielectric	-0.13167965Eh
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	-458.16855464	Eh
Nuclear Repulsion	296.62377995	Eh
Electronic Energy	-754.79233460	Eh
One Electron Energy	-1211.25150691	Eh
Two Electron Energy	456.45917231	Eh
Potential Energy	-913.39699029	Eh
Kinetic Energy	455.22843565	Eh
Virial Ratio	2.00645856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27093	0.34978	0.07885
y	-1.54303	0.04029	-1.50274
z	-0.23639	0.37261	0.13623
μ [Debye]			3.84055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16855464	Eh
Dispersion correction	-0.00558619	Eh
Final Single Point Energy	-458.1293004	Eh
CPCM Dielectric	-0.13167965	Eh
Nuclear Repulsion	296.62377995	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.574971	0.749095	1.330439
H	-0.312936	1.024009	0.855077
H	1.331492	1.298764	0.935307
H	0.356136	-1.997559	0.218837
H	-0.621099	-3.122254	-1.527071
H	-1.330057	-0.854006	-1.756734
O	2.474633	2.166273	0.332233
H	2.865449	2.681553	1.046807
O	-1.556306	1.397798	0.198549
H	-1.577309	0.922347	-0.675150
H	3.181860	1.578319	0.043525
H	-1.503963	2.335028	-0.020471
O	-0.883217	-2.409333	-0.933806
H	-1.656397	-2.746390	-0.467517
O	1.030055	-1.689018	0.865100
H	0.852733	-2.187304	1.670647
O	-1.552502	0.040562	-2.080604
H	-2.468089	-0.026356	-2.372850
H	0.759816	-0.248829	1.141306

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	1.043995
O1	H3	1.015179
O1	H19	1.032372
H4	O15	0.983372
H5	O13	0.963808
H6	O17	0.977049
O7	H11	0.963957
O7	H8	0.963777
O9	H12	0.963903
O9	H10	0.994909
O13	H14	0.963764
O15	H16	0.963659
O17	H18	0.963424

Solvation input


CPCM Dielectric	-0.13164494Eh
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	-458.16857154	Eh
Nuclear Repulsion	296.41792061	Eh
Electronic Energy	-754.58649215	Eh
One Electron Energy	-1210.83758397	Eh
Two Electron Energy	456.25109182	Eh
Potential Energy	-913.39211836	Eh
Kinetic Energy	455.22354682	Eh
Virial Ratio	2.00646940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25749	0.35106	0.09357
y	-1.56357	0.03936	-1.52421
z	-0.23428	0.36982	0.13554
μ [Debye]			3.89679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16857154	Eh
Dispersion correction	-0.00557942	Eh
Final Single Point Energy	-458.12932763	Eh
CPCM Dielectric	-0.13164494	Eh
Nuclear Repulsion	296.41792061	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.574482	0.753193	1.328894
H	-0.311481	1.028854	0.849650
H	1.334088	1.301299	0.938145
H	0.358136	-1.994952	0.218478
H	-0.606079	-3.116189	-1.536313
H	-1.346179	-0.857642	-1.754120
O	2.484346	2.165502	0.340708
H	2.876767	2.676584	1.057754
O	-1.552912	1.403599	0.192435
H	-1.582353	0.922372	-0.677907
H	3.189112	1.575337	0.050344
H	-1.496064	2.338811	-0.033694
O	-0.878583	-2.410242	-0.938495
H	-1.647841	-2.760840	-0.474533
O	1.028546	-1.686072	0.867824
H	0.846252	-2.182065	1.673687
O	-1.574061	0.034534	-2.077606
H	-2.490124	-0.034436	-2.362476
H	0.759151	-0.244932	1.140801

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	1.044315
O1	H3	1.014941
O1	H19	1.032344
H4	O15	0.983111
H5	O13	0.964368
H6	O17	0.975987
O7	H11	0.964003
O7	H8	0.964030
O9	H12	0.963840
O9	H10	0.994958
O13	H14	0.964333
O15	H16	0.963668
O17	H18	0.961810

Solvation input


CPCM Dielectric	-0.13152892Eh
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	-458.16857510	Eh
Nuclear Repulsion	296.25713338	Eh
Electronic Energy	-754.42570848	Eh
One Electron Energy	-1210.51871325	Eh
Two Electron Energy	456.09300477	Eh
Potential Energy	-913.39342176	Eh
Kinetic Energy	455.22484666	Eh
Virial Ratio	2.00646654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24236	0.35191	0.10955
y	-1.57697	0.03911	-1.53786
z	-0.23915	0.36832	0.12917
μ [Debye]			3.93256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1685751	Eh
Dispersion correction	-0.00557265	Eh
Final Single Point Energy	-458.12934307	Eh
CPCM Dielectric	-0.13152892	Eh
Nuclear Repulsion	296.25713338	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF46_orca
O	0.574482	0.753193	1.328894
H	-0.311481	1.028854	0.849650
H	1.334088	1.301299	0.938145
H	0.358136	-1.994952	0.218478
H	-0.606079	-3.116189	-1.536313
H	-1.346179	-0.857642	-1.754120
O	2.484346	2.165502	0.340708
H	2.876767	2.676584	1.057754
O	-1.552912	1.403599	0.192435
H	-1.582353	0.922372	-0.677907
H	3.189112	1.575337	0.050344
H	-1.496064	2.338811	-0.033694
O	-0.878583	-2.410242	-0.938495
H	-1.647841	-2.760840	-0.474533
O	1.028546	-1.686072	0.867824
H	0.846252	-2.182065	1.673687
O	-1.574061	0.034534	-2.077606
H	-2.490124	-0.034436	-2.362476
H	0.759151	-0.244932	1.140801

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	1.044315
O1	H3	1.014941
O1	H19	1.032344
H4	O15	0.983111
H5	O13	0.964368
H6	O17	0.975987
O7	H11	0.964003
O7	H8	0.964030
O9	H12	0.963840
O9	H10	0.994958
O13	H14	0.964333
O15	H16	0.963668
O17	H18	0.961810

Solvation input


CPCM Dielectric	-0.13153008Eh
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	-458.16859083	Eh
Nuclear Repulsion	296.25713338	Eh
Electronic Energy	-754.42572421	Eh
One Electron Energy	-1210.51962811	Eh
Two Electron Energy	456.09390390	Eh
Potential Energy	-913.39444465	Eh
Kinetic Energy	455.22585382	Eh
Virial Ratio	2.00646435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24236	0.35175	0.10939
y	-1.57697	0.03911	-1.53787
z	-0.23915	0.36836	0.12921
μ [Debye]			3.93256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16859083	Eh
Dispersion correction	-0.00557265	Eh
Final Single Point Energy	-458.1293588	Eh
CPCM Dielectric	-0.13153008	Eh
Nuclear Repulsion	296.25713338	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498952
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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

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