/9H2O/9Agua-solo/basicity/water CONF39

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.073980	0.747500	1.808277
H	-3.236407	1.690423	1.914747
H	-3.762876	0.313737	2.322000
H	1.613349	1.432498	0.629959
H	1.481785	-3.097753	-1.664654
H	-0.867678	-2.959549	0.765347
O	-2.394536	-0.344379	-0.756750
H	-2.750894	0.066978	0.049076
O	0.645480	1.703376	0.822592
H	0.209200	0.960123	1.438448
H	-1.822249	-1.059964	-0.414698
H	0.165449	1.639930	-0.073304
O	1.646801	-2.436029	-0.987565
H	1.738080	-1.594605	-1.477072
O	3.004224	0.982463	0.149724
H	3.232267	0.185555	0.641560
O	-0.591709	-2.101140	0.428983
H	0.238202	-2.260046	-0.087141
O	-0.450736	-0.041291	2.203544
H	-0.447535	-0.842020	1.627937
H	-1.388684	0.244469	2.205455
O	1.864865	0.046403	-2.155733
H	2.169984	0.211473	-3.053557
H	1.005110	0.504008	-2.068364
O	-0.493718	1.334972	-1.450294
H	-0.861544	2.114393	-1.880786
H	-1.259764	0.724921	-1.247179
H	2.757900	0.658880	-0.743788

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	0.962716
O1	H3	0.962621
H4	O9	1.023354
H5	O13	0.961019
H6	O17	0.962375
O7	H11	0.978046
O7	H8	0.972400
O9	H12	1.018374
O9	H10	1.059266
O13	H14	0.977724
O15	H28	0.981705
O15	H16	0.963830
O17	H18	0.990145
O19	H21	0.980515
O19	H20	0.986154
O22	H23	0.962514
O22	H24	0.977862
O25	H26	0.963388
O25	H27	1.000122

Solvation input


CPCM Dielectric	-0.13968739Eh
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	-687.04962384	Eh
Nuclear Repulsion	625.52650488	Eh
Electronic Energy	-1312.57612872	Eh
One Electron Energy	-2178.96335508	Eh
Two Electron Energy	866.38722636	Eh
Potential Energy	-1369.66092969	Eh
Kinetic Energy	682.61130585	Eh
Virial Ratio	2.00650197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75130	0.08843	-1.66287
y	-0.69344	0.71210	0.01866
z	-1.03282	0.27827	-0.75456
μ [Debye]			4.64171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04962384	Eh
Dispersion correction	-0.01104944	Eh
Final Single Point Energy	-686.97786334	Eh
CPCM Dielectric	-0.13968739	Eh
Nuclear Repulsion	625.52650488	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.075717	0.747231	1.808926
H	-3.237518	1.690787	1.913615
H	-3.764462	0.314695	2.324477
H	1.613094	1.431788	0.630361
H	1.473924	-3.094673	-1.670067
H	-0.865645	-2.958218	0.766107
O	-2.394554	-0.344827	-0.756054
H	-2.750693	0.068410	0.048999
O	0.645233	1.703707	0.822488
H	0.207550	0.963263	1.440764
H	-1.821711	-1.059244	-0.412387
H	0.164626	1.638962	-0.072952
O	1.648261	-2.438843	-0.988073
H	1.743790	-1.593826	-1.471775
O	3.003611	0.982884	0.148169
H	3.232343	0.188473	0.644134
O	-0.589183	-2.099779	0.430147
H	0.236003	-2.260212	-0.093944
O	-0.450376	-0.041369	2.203722
H	-0.444177	-0.842374	1.628483
H	-1.388959	0.242585	2.203536
O	1.864386	0.045217	-2.155559
H	2.170728	0.210766	-3.052907
H	1.005993	0.505244	-2.067947
O	-0.493497	1.334355	-1.450501
H	-0.861993	2.112838	-1.882198
H	-1.258789	0.722748	-1.248753
H	2.758118	0.654732	-0.744046

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	0.963035
O1	H3	0.962938
H4	O9	1.023527
H5	O13	0.962093
H6	O17	0.962402
O7	H11	0.978084
O7	H8	0.972476
O9	H12	1.018326
O9	H10	1.059287
O13	H14	0.978339
O15	H28	0.981834
O15	H16	0.964048
O17	H18	0.990627
O19	H21	0.980596
O19	H20	0.986178
O22	H23	0.962541
O22	H24	0.977824
O25	H26	0.963425
O25	H27	1.000219

Solvation input


CPCM Dielectric	-0.13979941Eh
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	-687.04966734	Eh
Nuclear Repulsion	625.48525006	Eh
Electronic Energy	-1312.53491740	Eh
One Electron Energy	-2178.87788192	Eh
Two Electron Energy	866.34296452	Eh
Potential Energy	-1369.65295485	Eh
Kinetic Energy	682.60328752	Eh
Virial Ratio	2.00651386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75509	0.08958	-1.66552
y	-0.68496	0.71201	0.02705
z	-1.03407	0.27665	-0.75742
μ [Debye]			4.65112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04966734	Eh
Dispersion correction	-0.01104959	Eh
Final Single Point Energy	-686.97789515	Eh
CPCM Dielectric	-0.13979941	Eh
Nuclear Repulsion	625.48525006	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.077574	0.747480	1.809675
H	-3.239145	1.691345	1.913307
H	-3.766302	0.315604	2.326130
H	1.614121	1.436049	0.629808
H	1.467049	-3.093521	-1.673536
H	-0.863173	-2.956911	0.765221
O	-2.394417	-0.344834	-0.755707
H	-2.751044	0.067552	0.049617
O	0.644724	1.702737	0.822660
H	0.209836	0.958440	1.438061
H	-1.820888	-1.058888	-0.412344
H	0.164911	1.639022	-0.073231
O	1.649060	-2.440004	-0.990504
H	1.741668	-1.593481	-1.472621
O	3.003448	0.983002	0.148656
H	3.230116	0.188259	0.645183
O	-0.587229	-2.098603	0.428457
H	0.242990	-2.257692	-0.088539
O	-0.450946	-0.042234	2.203803
H	-0.446061	-0.843863	1.629310
H	-1.388912	0.243703	2.203028
O	1.865151	0.044551	-2.154275
H	2.172245	0.209795	-3.051435
H	1.006310	0.503967	-2.067439
O	-0.492986	1.333521	-1.450977
H	-0.860821	2.111584	-1.884032
H	-1.259076	0.723392	-1.247765
H	2.757331	0.655361	-0.743738

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	0.963185
O1	H3	0.963114
H4	O9	1.023741
H5	O13	0.962676
H6	O17	0.962418
O7	H11	0.978114
O7	H8	0.972518
O9	H12	1.018283
O9	H10	1.059162
O13	H14	0.978578
O15	H28	0.981982
O15	H16	0.964123
O17	H18	0.990887
O19	H21	0.980582
O19	H20	0.986243
O22	H23	0.962553
O22	H24	0.977861
O25	H26	0.963442
O25	H27	1.000223

Solvation input


CPCM Dielectric	-0.13987793Eh
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	-687.04963443	Eh
Nuclear Repulsion	625.49556045	Eh
Electronic Energy	-1312.54519488	Eh
One Electron Energy	-2178.89381282	Eh
Two Electron Energy	866.34861794	Eh
Potential Energy	-1369.65069689	Eh
Kinetic Energy	682.60106246	Eh
Virial Ratio	2.00651709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75784	0.09037	-1.66746
y	-0.67733	0.71219	0.03487
z	-1.03026	0.27586	-0.75440
μ [Debye]			4.65279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04963443	Eh
Dispersion correction	-0.01105164	Eh
Final Single Point Energy	-686.97784246	Eh
CPCM Dielectric	-0.13987793	Eh
Nuclear Repulsion	625.49556045	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.078079	0.747856	1.809940
H	-3.239549	1.691567	1.914179
H	-3.767170	0.315815	2.325616
H	1.613457	1.431723	0.630022
H	1.469625	-3.094091	-1.673712
H	-0.862387	-2.956287	0.766233
O	-2.394136	-0.344984	-0.755214
H	-2.750944	0.067716	0.049834
O	0.645269	1.702918	0.822279
H	0.207677	0.962117	1.440000
H	-1.820895	-1.059067	-0.411443
H	0.165004	1.638569	-0.073291
O	1.646924	-2.439129	-0.991450
H	1.740652	-1.593734	-1.475001
O	3.003594	0.983489	0.148903
H	3.231721	0.188833	0.644758
O	-0.586443	-2.097985	0.429515
H	0.240806	-2.257969	-0.091880
O	-0.451069	-0.041561	2.203857
H	-0.444288	-0.842351	1.628102
H	-1.389651	0.242113	2.203787
O	1.865742	0.044227	-2.153623
H	2.172903	0.209288	-3.050778
H	1.006645	0.503278	-2.066964
O	-0.492630	1.332957	-1.451301
H	-0.860649	2.111145	-1.883950
H	-1.258648	0.722733	-1.248187
H	2.756900	0.656152	-0.743454

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	0.963083
O1	H3	0.963030
H4	O9	1.023669
H5	O13	0.962233
H6	O17	0.962396
O7	H11	0.978110
O7	H8	0.972489
O9	H12	1.018254
O9	H10	1.059175
O13	H14	0.978417
O15	H28	0.981992
O15	H16	0.964050
O17	H18	0.990852
O19	H21	0.980514
O19	H20	0.986308
O22	H23	0.962538
O22	H24	0.977898
O25	H26	0.963431
O25	H27	1.000206

Solvation input


CPCM Dielectric	-0.13983265Eh
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	-687.04974665	Eh
Nuclear Repulsion	625.53712835	Eh
Electronic Energy	-1312.58687500	Eh
One Electron Energy	-2178.97946858	Eh
Two Electron Energy	866.39259358	Eh
Potential Energy	-1369.65492700	Eh
Kinetic Energy	682.60518035	Eh
Virial Ratio	2.00651118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75769	0.09182	-1.66587
y	-0.68292	0.71166	0.02874
z	-1.03314	0.27425	-0.75889
μ [Debye]			4.65355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04974665	Eh
Dispersion correction	-0.01105227	Eh
Final Single Point Energy	-686.97794672	Eh
CPCM Dielectric	-0.13983265	Eh
Nuclear Repulsion	625.53712835	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.079950	0.747977	1.810576
H	-3.241462	1.691804	1.913394
H	-3.768532	0.316805	2.327595
H	1.613373	1.432825	0.629669
H	1.460449	-3.090567	-1.680400
H	-0.859771	-2.954850	0.766587
O	-2.393720	-0.345847	-0.754224
H	-2.750499	0.067776	0.050329
O	0.644772	1.702964	0.822129
H	0.207807	0.962051	1.439990
H	-1.819600	-1.058884	-0.409679
H	0.164520	1.638136	-0.073308
O	1.646127	-2.441439	-0.994708
H	1.744567	-1.593721	-1.473684
O	3.002965	0.984416	0.148554
H	3.231533	0.191971	0.647750
O	-0.583121	-2.096466	0.430686
H	0.241275	-2.257561	-0.095277
O	-0.451248	-0.041196	2.204333
H	-0.444074	-0.842341	1.628906
H	-1.389662	0.242707	2.203542
O	1.866035	0.042754	-2.152068
H	2.174435	0.207834	-3.048797
H	1.007761	0.503465	-2.065715
O	-0.492209	1.331735	-1.451831
H	-0.860768	2.109250	-1.885222
H	-1.257640	0.720446	-1.249624
H	2.757018	0.653304	-0.742715

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	0.963051
O1	H3	0.962997
H4	O9	1.023818
H5	O13	0.962298
H6	O17	0.962387
O7	H11	0.978134
O7	H8	0.972461
O9	H12	1.018161
O9	H10	1.059076
O13	H14	0.978639
O15	H28	0.982082
O15	H16	0.964059
O17	H18	0.991069
O19	H21	0.980419
O19	H20	0.986408
O22	H23	0.962541
O22	H24	0.977929
O25	H26	0.963428
O25	H27	1.000223

Solvation input


CPCM Dielectric	-0.13990568Eh
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	-687.04965621	Eh
Nuclear Repulsion	625.55374364	Eh
Electronic Energy	-1312.60339985	Eh
One Electron Energy	-2179.00674804	Eh
Two Electron Energy	866.40334819	Eh
Potential Energy	-1369.65333393	Eh
Kinetic Energy	682.60367772	Eh
Virial Ratio	2.00651326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75892	0.09343	-1.66549
y	-0.67547	0.71227	0.03680
z	-1.03452	0.27233	-0.76219
μ [Debye]			4.65653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04965621	Eh
Dispersion correction	-0.01105347	Eh
Final Single Point Energy	-686.97783982	Eh
CPCM Dielectric	-0.13990568	Eh
Nuclear Repulsion	625.55374364	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.079933	0.748112	1.810650
H	-3.241262	1.691946	1.913814
H	-3.768863	0.316908	2.327182
H	1.613506	1.433061	0.630214
H	1.461697	-3.091901	-1.679207
H	-0.859399	-2.954886	0.766673
O	-2.393672	-0.345871	-0.754209
H	-2.750536	0.067068	0.050650
O	0.644740	1.703250	0.822100
H	0.207458	0.962693	1.440184
H	-1.819542	-1.059196	-0.410291
H	0.164914	1.638060	-0.073533
O	1.646323	-2.440650	-0.995340
H	1.739980	-1.593533	-1.476229
O	3.003041	0.984038	0.149519
H	3.230592	0.190215	0.646915
O	-0.583409	-2.096688	0.429744
H	0.243395	-2.257141	-0.092622
O	-0.451249	-0.041318	2.203999
H	-0.444305	-0.842271	1.628264
H	-1.389635	0.242643	2.203656
O	1.866719	0.043373	-2.151774
H	2.174668	0.208043	-3.048724
H	1.007643	0.502670	-2.065780
O	-0.491977	1.331239	-1.452062
H	-0.859786	2.108937	-1.885777
H	-1.258128	0.721328	-1.248546
H	2.757396	0.655220	-0.742685

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	0.963064
O1	H3	0.962999
H4	O9	1.023880
H5	O13	0.962231
H6	O17	0.962390
O7	H11	0.978130
O7	H8	0.972455
O9	H12	1.018156
O9	H10	1.059088
O13	H14	0.978587
O15	H28	0.982085
O15	H16	0.964021
O17	H18	0.991068
O19	H21	0.980409
O19	H20	0.986430
O22	H23	0.962532
O22	H24	0.977937
O25	H26	0.963435
O25	H27	1.000199

Solvation input


CPCM Dielectric	-0.13988799Eh
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	-687.04975560	Eh
Nuclear Repulsion	625.56122714	Eh
Electronic Energy	-1312.61098274	Eh
One Electron Energy	-2179.02258108	Eh
Two Electron Energy	866.41159834	Eh
Potential Energy	-1369.65446264	Eh
Kinetic Energy	682.60470704	Eh
Virial Ratio	2.00651189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76132	0.09412	-1.66721
y	-0.67698	0.71231	0.03533
z	-1.03241	0.27224	-0.76017
μ [Debye]			4.65829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0497556	Eh
Dispersion correction	-0.01105383	Eh
Final Single Point Energy	-686.97793636	Eh
CPCM Dielectric	-0.13988799	Eh
Nuclear Repulsion	625.56122714	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.080604	0.748276	1.810643
H	-3.241727	1.692157	1.913744
H	-3.769614	0.317285	2.327265
H	1.613520	1.433621	0.630091
H	1.458870	-3.091100	-1.682644
H	-0.858340	-2.954442	0.767329
O	-2.393188	-0.346525	-0.753832
H	-2.750746	0.066747	0.050550
O	0.644624	1.703510	0.822111
H	0.207671	0.962431	1.439704
H	-1.819150	-1.059545	-0.409166
H	0.164968	1.638448	-0.073586
O	1.644335	-2.441426	-0.997520
H	1.741345	-1.593755	-1.476938
O	3.002917	0.984523	0.150047
H	3.231160	0.191115	0.647815
O	-0.582432	-2.096136	0.430603
H	0.243660	-2.256637	-0.092962
O	-0.451463	-0.040745	2.204385
H	-0.443403	-0.841659	1.628544
H	-1.390096	0.242264	2.203750
O	1.867099	0.042934	-2.151015
H	2.175656	0.207820	-3.047724
H	1.007723	0.501849	-2.065541
O	-0.491615	1.330529	-1.452292
H	-0.859367	2.107955	-1.886542
H	-1.257820	0.720849	-1.248346
H	2.756395	0.655008	-0.741684

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	0.963069
O1	H3	0.963009
H4	O9	1.023949
H5	O13	0.962221
H6	O17	0.962392
O7	H11	0.978116
O7	H8	0.972457
O9	H12	1.018124
O9	H10	1.059031
O13	H14	0.978672
O15	H28	0.982109
O15	H16	0.964035
O17	H18	0.991115
O19	H21	0.980371
O19	H20	0.986469
O22	H23	0.962539
O22	H24	0.977975
O25	H26	0.963434
O25	H27	1.000187

Solvation input


CPCM Dielectric	-0.13988101Eh
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	-687.04971027	Eh
Nuclear Repulsion	625.57185765	Eh
Electronic Energy	-1312.62156792	Eh
One Electron Energy	-2179.04319529	Eh
Two Electron Energy	866.42162737	Eh
Potential Energy	-1369.65381746	Eh
Kinetic Energy	682.60410719	Eh
Virial Ratio	2.00651271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75898	0.09534	-1.66365
y	-0.67557	0.71260	0.03702
z	-1.03371	0.27140	-0.76231
μ [Debye]			4.65239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04971027	Eh
Dispersion correction	-0.01105412	Eh
Final Single Point Energy	-686.97788341	Eh
CPCM Dielectric	-0.13988101	Eh
Nuclear Repulsion	625.57185765	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.081899	0.748239	1.811225
H	-3.243311	1.692256	1.912656
H	-3.771141	0.318016	2.328178
H	1.613156	1.433413	0.630345
H	1.450352	-3.089548	-1.688590
H	-0.855284	-2.952991	0.768671
O	-2.392535	-0.347867	-0.752781
H	-2.749835	0.065801	0.051466
O	0.644318	1.704348	0.821914
H	0.206837	0.964472	1.440454
H	-1.817323	-1.059951	-0.408010
H	0.164789	1.638245	-0.073651
O	1.643096	-2.442972	-1.002325
H	1.738637	-1.593731	-1.479494
O	3.002384	0.985200	0.151288
H	3.230800	0.192619	0.650347
O	-0.579138	-2.094896	0.431572
H	0.245621	-2.256276	-0.094178
O	-0.451545	-0.039779	2.204818
H	-0.443200	-0.840514	1.628621
H	-1.390187	0.242915	2.204574
O	1.868287	0.042389	-2.149262
H	2.177879	0.206625	-3.045745
H	1.009370	0.502467	-2.064504
O	-0.490893	1.328747	-1.452944
H	-0.858973	2.105556	-1.888012
H	-1.256638	0.718285	-1.249567
H	2.756750	0.654301	-0.740265

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	0.963073
O1	H3	0.963009
H4	O9	1.024086
H5	O13	0.962377
H6	O17	0.962403
O7	H11	0.978161
O7	H8	0.972419
O9	H12	1.018015
O9	H10	1.058961
O13	H14	0.978789
O15	H28	0.982190
O15	H16	0.964063
O17	H18	0.991304
O19	H21	0.980288
O19	H20	0.986534
O22	H23	0.962550
O22	H24	0.978056
O25	H26	0.963431
O25	H27	1.000196

Solvation input


CPCM Dielectric	-0.13996738Eh
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	-687.04974313	Eh
Nuclear Repulsion	625.58733358	Eh
Electronic Energy	-1312.63707671	Eh
One Electron Energy	-2179.07017814	Eh
Two Electron Energy	866.43310143	Eh
Potential Energy	-1369.65355933	Eh
Kinetic Energy	682.60381620	Eh
Virial Ratio	2.00651319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76517	0.09629	-1.66887
y	-0.67162	0.71355	0.04193
z	-1.03466	0.27024	-0.76442
μ [Debye]			4.66698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04974313	Eh
Dispersion correction	-0.01105523	Eh
Final Single Point Energy	-686.97789762	Eh
CPCM Dielectric	-0.13996738	Eh
Nuclear Repulsion	625.58733358	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF39_orca
O	-3.081899	0.748239	1.811225
H	-3.243311	1.692256	1.912656
H	-3.771141	0.318016	2.328178
H	1.613156	1.433413	0.630345
H	1.450352	-3.089548	-1.688590
H	-0.855284	-2.952991	0.768671
O	-2.392535	-0.347867	-0.752781
H	-2.749835	0.065801	0.051466
O	0.644318	1.704348	0.821914
H	0.206837	0.964472	1.440454
H	-1.817323	-1.059951	-0.408010
H	0.164789	1.638245	-0.073651
O	1.643096	-2.442972	-1.002325
H	1.738637	-1.593731	-1.479494
O	3.002384	0.985200	0.151288
H	3.230800	0.192619	0.650347
O	-0.579138	-2.094896	0.431572
H	0.245621	-2.256276	-0.094178
O	-0.451545	-0.039779	2.204818
H	-0.443200	-0.840514	1.628621
H	-1.390187	0.242915	2.204574
O	1.868287	0.042389	-2.149262
H	2.177879	0.206625	-3.045745
H	1.009370	0.502467	-2.064504
O	-0.490893	1.328747	-1.452944
H	-0.858973	2.105556	-1.888012
H	-1.256638	0.718285	-1.249567
H	2.756750	0.654301	-0.740265

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	0.963073
O1	H3	0.963009
H4	O9	1.024086
H5	O13	0.962377
H6	O17	0.962403
O7	H11	0.978161
O7	H8	0.972419
O9	H12	1.018015
O9	H10	1.058961
O13	H14	0.978789
O15	H28	0.982190
O15	H16	0.964063
O17	H18	0.991304
O19	H21	0.980288
O19	H20	0.986534
O22	H23	0.962550
O22	H24	0.978056
O25	H26	0.963431
O25	H27	1.000196

Solvation input


CPCM Dielectric	-0.13995813Eh
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	-687.04976063	Eh
Nuclear Repulsion	625.58733358	Eh
Electronic Energy	-1312.63709421	Eh
One Electron Energy	-2179.07023516	Eh
Two Electron Energy	866.43314094	Eh
Potential Energy	-1369.65360033	Eh
Kinetic Energy	682.60383970	Eh
Virial Ratio	2.00651318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76517	0.09709	-1.66808
y	-0.67162	0.71372	0.04210
z	-1.03466	0.26996	-0.76470
μ [Debye]			4.66543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04976063	Eh
Dispersion correction	-0.01105523	Eh
Final Single Point Energy	-686.97791512	Eh
CPCM Dielectric	-0.13995813	Eh
Nuclear Repulsion	625.58733358	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497430
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

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