/9H2O/9Agua-solo/basicity/water CONF14

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.765664	0.191415	-3.527845
H	0.956915	0.921623	-4.130724
H	-0.079716	0.425195	-3.127034
H	1.523001	1.175881	-0.414659
H	3.212437	0.837476	-1.683883
H	-1.326553	-1.378061	1.308600
O	-3.003521	1.192485	1.370189
H	-3.888786	0.899915	1.120881
O	0.843604	1.605158	0.210371
H	0.879235	1.108773	1.110603
H	-2.601700	0.405467	1.780955
H	-0.101083	1.395336	-0.206933
O	2.391675	0.398801	-1.438221
H	1.840445	0.336587	-2.263430
O	1.826226	-1.947571	-0.058126
H	2.154772	-1.176429	-0.555713
O	-1.480036	-0.983283	2.198321
H	-1.686648	-1.715075	2.788694
O	0.872809	0.328343	2.409335
H	0.807706	0.950857	3.140880
H	0.026792	-0.179184	2.421519
O	-0.835863	-1.693964	-0.326219
H	-1.181701	-2.473328	-0.772076
H	0.144473	-1.821852	-0.264374
O	-1.362710	0.983840	-0.763624
H	-2.029640	1.134203	-0.048678
H	-1.247151	0.009638	-0.777393
H	1.951442	-1.712569	0.860730

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	0.966045
O1	H3	0.964349
H4	O9	1.018097
H5	O13	0.962515
H6	O17	0.985398
O7	H11	0.974467
O7	H8	0.965114
O9	H10	1.028633
O9	H12	1.053851
O13	H14	0.994331
O15	H28	0.956662
O15	H16	0.974780
O17	H18	0.962678
O19	H20	0.962767
O19	H21	0.986649
O22	H24	0.990575
O22	H23	0.962185
O25	H26	0.989218
O25	H27	0.981128

Solvation input


CPCM Dielectric	-0.14278371Eh
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	-687.04491905	Eh
Nuclear Repulsion	627.67555600	Eh
Electronic Energy	-1314.72047504	Eh
One Electron Energy	-2182.93932356	Eh
Two Electron Energy	868.21884852	Eh
Potential Energy	-1369.66368674	Eh
Kinetic Energy	682.61876769	Eh
Virial Ratio	2.00648408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56535	0.47230	-0.09306
y	-0.83909	0.42520	-0.41389
z	0.10866	-0.17260	-0.06394
μ [Debye]			1.09047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04491905	Eh
Dispersion correction	-0.01129939	Eh
Final Single Point Energy	-686.97630259	Eh
CPCM Dielectric	-0.14278371	Eh
Nuclear Repulsion	627.675556	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.770904	0.197632	-3.533247
H	0.954289	0.929850	-4.131855
H	-0.081189	0.418772	-3.140764
H	1.518168	1.187019	-0.420481
H	3.214339	0.830196	-1.678288
H	-1.320916	-1.377510	1.309329
O	-3.014435	1.190847	1.366395
H	-3.889203	0.879912	1.110777
O	0.842672	1.607782	0.213598
H	0.888632	1.102620	1.108622
H	-2.596738	0.417844	1.792773
H	-0.104474	1.398037	-0.198424
O	2.387585	0.398809	-1.435354
H	1.842969	0.333900	-2.263768
O	1.826505	-1.954788	-0.061901
H	2.154496	-1.179911	-0.554493
O	-1.479085	-0.980948	2.196980
H	-1.686104	-1.712221	2.787864
O	0.874779	0.330986	2.411527
H	0.808671	0.955759	3.141885
H	0.028100	-0.175007	2.422287
O	-0.835309	-1.693399	-0.328062
H	-1.186539	-2.471611	-0.772217
H	0.142979	-1.829207	-0.262197
O	-1.362570	0.985528	-0.761270
H	-2.028903	1.138277	-0.046136
H	-1.248527	0.011421	-0.774525
H	1.950986	-1.720893	0.862913

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	0.963382
O1	H3	0.963851
H4	O9	1.017542
H5	O13	0.963656
H6	O17	0.984989
O7	H11	0.976628
O7	H8	0.962933
O9	H10	1.028771
O9	H12	1.053964
O13	H14	0.993524
O15	H28	0.962020
O15	H16	0.975018
O17	H18	0.962684
O19	H20	0.963397
O19	H21	0.986413
O22	H24	0.989863
O22	H23	0.962419
O25	H26	0.989317
O25	H27	0.980850

Solvation input


CPCM Dielectric	-0.14265402Eh
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	-687.04491222	Eh
Nuclear Repulsion	627.30448036	Eh
Electronic Energy	-1314.34939259	Eh
One Electron Energy	-2182.21033883	Eh
Two Electron Energy	867.86094624	Eh
Potential Energy	-1369.65868601	Eh
Kinetic Energy	682.61377379	Eh
Virial Ratio	2.00649143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54785	0.47209	-0.07576
y	-0.85767	0.42547	-0.43219
z	0.12271	-0.17213	-0.04942
μ [Debye]			1.12235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04491222	Eh
Dispersion correction	-0.01128289	Eh
Final Single Point Energy	-686.97639198	Eh
CPCM Dielectric	-0.14265402	Eh
Nuclear Repulsion	627.30448036	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.777190	0.202783	-3.542393
H	0.953456	0.939143	-4.136138
H	-0.081787	0.410367	-3.157624
H	1.517740	1.181151	-0.411437
H	3.215715	0.822074	-1.671313
H	-1.320695	-1.372929	1.310253
O	-3.024246	1.188284	1.367756
H	-3.889665	0.864826	1.099085
O	0.841797	1.611728	0.214465
H	0.881576	1.115112	1.114579
H	-2.595558	0.421279	1.795565
H	-0.104369	1.401760	-0.200047
O	2.383535	0.396874	-1.433687
H	1.842651	0.340028	-2.264306
O	1.826791	-1.964301	-0.063880
H	2.152437	-1.185995	-0.553354
O	-1.474858	-0.976701	2.198447
H	-1.683147	-1.708088	2.788728
O	0.880356	0.334169	2.410265
H	0.815156	0.956800	3.142964
H	0.034627	-0.172879	2.421853
O	-0.835224	-1.693634	-0.327365
H	-1.190487	-2.470732	-0.770481
H	0.142523	-1.831270	-0.265427
O	-1.364436	0.987289	-0.756505
H	-2.030747	1.139027	-0.041023
H	-1.248894	0.013573	-0.770914
H	1.950647	-1.730024	0.863625

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	0.962200
O1	H3	0.963836
H4	O9	1.016882
H5	O13	0.964253
H6	O17	0.984709
O7	H8	0.962164
O7	H11	0.977287
O9	H10	1.028793
O9	H12	1.054105
O13	H14	0.992832
O15	H28	0.964620
O15	H16	0.975392
O17	H18	0.962675
O19	H20	0.963726
O19	H21	0.986149
O22	H24	0.989328
O22	H23	0.962520
O25	H26	0.989398
O25	H27	0.980653

Solvation input


CPCM Dielectric	-0.14289199Eh
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	-687.04485316	Eh
Nuclear Repulsion	626.85566134	Eh
Electronic Energy	-1313.90051451	Eh
One Electron Energy	-2181.31077034	Eh
Two Electron Energy	867.41025583	Eh
Potential Energy	-1369.65629181	Eh
Kinetic Energy	682.61143864	Eh
Virial Ratio	2.00649478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54749	0.47160	-0.07589
y	-0.86806	0.42552	-0.44254
z	0.12650	-0.16772	-0.04122
μ [Debye]			1.14607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04485316	Eh
Dispersion correction	-0.01126472	Eh
Final Single Point Energy	-686.97643928	Eh
CPCM Dielectric	-0.14289199	Eh
Nuclear Repulsion	626.85566134	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.785073	0.209710	-3.554493
H	0.954337	0.953326	-4.141408
H	-0.080824	0.401322	-3.176224
H	1.513061	1.186588	-0.410631
H	3.216269	0.810071	-1.661559
H	-1.316913	-1.366629	1.311868
O	-3.034538	1.182991	1.369552
H	-3.890772	0.848093	1.085208
O	0.840267	1.616615	0.218425
H	0.885628	1.118468	1.117845
H	-2.598112	0.419864	1.795419
H	-0.107688	1.405976	-0.192134
O	2.377588	0.394083	-1.429884
H	1.842983	0.342297	-2.264380
O	1.826536	-1.975917	-0.066097
H	2.148556	-1.194308	-0.553150
O	-1.468356	-0.969953	2.200219
H	-1.678385	-1.701075	2.790249
O	0.887504	0.340802	2.413864
H	0.820847	0.963892	3.146041
H	0.042460	-0.167107	2.425062
O	-0.836080	-1.694480	-0.328106
H	-1.198966	-2.469449	-0.768795
H	0.140718	-1.838591	-0.270537
O	-1.365591	0.989638	-0.750995
H	-2.034963	1.138173	-0.037744
H	-1.247971	0.016353	-0.767940
H	1.949418	-1.741018	0.861691

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	0.962333
O1	H3	0.964147
H4	O9	1.016507
H5	O13	0.964420
H6	O17	0.984609
O7	H8	0.962364
O7	H11	0.976828
O9	H10	1.029157
O9	H12	1.054299
O13	H14	0.992405
O15	H28	0.964919
O15	H16	0.975618
O17	H18	0.962698
O19	H20	0.963726
O19	H21	0.986000
O22	H24	0.989048
O22	H23	0.962533
O25	H26	0.989368
O25	H27	0.980513

Solvation input


CPCM Dielectric	-0.14316032Eh
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	-687.04476206	Eh
Nuclear Repulsion	626.26112640	Eh
Electronic Energy	-1313.30588845	Eh
One Electron Energy	-2180.12285187	Eh
Two Electron Energy	866.81696342	Eh
Potential Energy	-1369.65395112	Eh
Kinetic Energy	682.60918907	Eh
Virial Ratio	2.00649797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55134	0.47194	-0.07940
y	-0.88605	0.42688	-0.45917
z	0.11238	-0.16285	-0.05047
μ [Debye]			1.19137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04476206	Eh
Dispersion correction	-0.01123959	Eh
Final Single Point Energy	-686.97648673	Eh
CPCM Dielectric	-0.14316032	Eh
Nuclear Repulsion	626.2611264	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.797163	0.221154	-3.573494
H	0.958404	0.977719	-4.147847
H	-0.075430	0.391005	-3.199929
H	1.507851	1.190357	-0.406377
H	3.215572	0.791638	-1.647059
H	-1.306228	-1.356905	1.315516
O	-3.052041	1.170320	1.367921
H	-3.896026	0.818178	1.066469
O	0.838275	1.623612	0.223167
H	0.888444	1.127456	1.124282
H	-2.606781	0.414278	1.795916
H	-0.111023	1.411430	-0.184132
O	2.368566	0.388108	-1.425032
H	1.843446	0.344052	-2.265417
O	1.824392	-1.992204	-0.070899
H	2.141616	-1.206854	-0.554936
O	-1.456975	-0.957603	2.202706
H	-1.669311	-1.687378	2.793665
O	0.899842	0.352561	2.419659
H	0.833476	0.975327	3.151927
H	0.055405	-0.156257	2.432256
O	-0.839390	-1.695110	-0.330309
H	-1.215150	-2.466888	-0.765812
H	0.135162	-1.853809	-0.274038
O	-1.366613	0.993419	-0.745257
H	-2.037997	1.140189	-0.033928
H	-1.248559	0.020388	-0.764096
H	1.946003	-1.758406	0.855845

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	0.963468
O1	H3	0.964271
H4	O9	1.016055
H5	O13	0.964133
H6	O17	0.984517
O7	H8	0.962906
O7	H11	0.976235
O9	H10	1.029901
O9	H12	1.054552
O13	H14	0.991937
O15	H28	0.963486
O15	H16	0.975550
O17	H18	0.962752
O19	H20	0.963565
O19	H21	0.985966
O22	H24	0.988991
O22	H23	0.962549
O25	H26	0.989084
O25	H27	0.980347

Solvation input


CPCM Dielectric	-0.14345304Eh
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	-687.04462597	Eh
Nuclear Repulsion	625.40204143	Eh
Electronic Energy	-1312.44666739	Eh
One Electron Energy	-2178.41108318	Eh
Two Electron Energy	865.96441578	Eh
Potential Energy	-1369.65288250	Eh
Kinetic Energy	682.60825653	Eh
Virial Ratio	2.00649914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55344	0.47305	-0.08039
y	-0.91373	0.43055	-0.48318
z	0.12224	-0.15479	-0.03255
μ [Debye]			1.24778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04462597	Eh
Dispersion correction	-0.01120121	Eh
Final Single Point Energy	-686.97653661	Eh
CPCM Dielectric	-0.14345304	Eh
Nuclear Repulsion	625.40204143	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.803507	0.227548	-3.581307
H	0.964337	0.989359	-4.148977
H	-0.069344	0.391424	-3.207667
H	1.505554	1.192361	-0.405691
H	3.214674	0.782296	-1.640369
H	-1.301959	-1.351206	1.318196
O	-3.061801	1.161215	1.364160
H	-3.901970	0.802080	1.062447
O	0.837749	1.626153	0.225135
H	0.891567	1.130574	1.126741
H	-2.612663	0.408223	1.793286
H	-0.112205	1.412996	-0.180407
O	2.364645	0.383919	-1.422746
H	1.844169	0.342352	-2.265861
O	1.820557	-1.999232	-0.074286
H	2.136189	-1.213255	-0.557968
O	-1.449455	-0.951139	2.205539
H	-1.662028	-1.680356	2.797053
O	0.906691	0.359445	2.423202
H	0.842779	0.983050	3.154897
H	0.061296	-0.147806	2.438005
O	-0.843282	-1.695498	-0.329759
H	-1.224079	-2.466294	-0.762239
H	0.131030	-1.856526	-0.280082
O	-1.366734	0.994863	-0.743632
H	-2.040777	1.138528	-0.034507
H	-1.248049	0.021946	-0.764701
H	1.941697	-1.767219	0.851968

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	0.963572
O1	H3	0.963499
H4	O9	1.015914
H5	O13	0.963646
H6	O17	0.984473
O7	H8	0.962233
O7	H11	0.976151
O9	H10	1.030237
O9	H12	1.054662
O13	H14	0.991699
O15	H28	0.962523
O15	H16	0.975362
O17	H18	0.962722
O19	H20	0.963507
O19	H21	0.986010
O22	H24	0.988778
O22	H23	0.962378
O25	H26	0.988854
O25	H27	0.980356

Solvation input


CPCM Dielectric	-0.14354645Eh
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	-687.04457147	Eh
Nuclear Repulsion	625.06935562	Eh
Electronic Energy	-1312.11392708	Eh
One Electron Energy	-2177.74325951	Eh
Two Electron Energy	865.62933242	Eh
Potential Energy	-1369.65861586	Eh
Kinetic Energy	682.61404439	Eh
Virial Ratio	2.00649053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54998	0.47406	-0.07592
y	-0.92147	0.43342	-0.48805
z	0.12751	-0.15180	-0.02429
μ [Debye]			1.25696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04457147	Eh
Dispersion correction	-0.01118562	Eh
Final Single Point Energy	-686.97655819	Eh
CPCM Dielectric	-0.14354645	Eh
Nuclear Repulsion	625.06935562	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.805901	0.230630	-3.578692
H	0.971128	0.989014	-4.148153
H	-0.065071	0.400280	-3.204697
H	1.506851	1.189754	-0.405570
H	3.214817	0.781471	-1.640496
H	-1.299180	-1.349459	1.320687
O	-3.065385	1.154963	1.359800
H	-3.907158	0.794978	1.064783
O	0.838795	1.625052	0.223975
H	0.892350	1.132032	1.126908
H	-2.616267	0.402823	1.790804
H	-0.110768	1.411717	-0.182119
O	2.366032	0.381577	-1.422919
H	1.844667	0.341491	-2.265423
O	1.815237	-1.998017	-0.078112
H	2.132418	-1.213030	-0.562035
O	-1.445629	-0.948877	2.208016
H	-1.656559	-1.677797	2.800439
O	0.909803	0.362929	2.424218
H	0.845965	0.986704	3.155822
H	0.065040	-0.145733	2.439634
O	-0.848092	-1.694388	-0.328945
H	-1.228951	-2.465591	-0.760184
H	0.125662	-1.857136	-0.276375
O	-1.366246	0.994837	-0.745395
H	-2.041437	1.137021	-0.037207
H	-1.248436	0.021789	-0.767304
H	1.936608	-1.769217	0.848800

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	0.962669
O1	H3	0.962936
H4	O9	1.015928
H5	O13	0.963167
H6	O17	0.984513
O7	H8	0.961876
O7	H11	0.976312
O9	H10	1.030158
O9	H12	1.054559
O13	H14	0.991585
O15	H28	0.962417
O15	H16	0.975187
O17	H18	0.962695
O19	H20	0.963543
O19	H21	0.986204
O22	H24	0.988659
O22	H23	0.962172
O25	H26	0.988751
O25	H27	0.980399

Solvation input


CPCM Dielectric	-0.14348844Eh
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	-687.04461236	Eh
Nuclear Repulsion	625.16354452	Eh
Electronic Energy	-1312.20815688	Eh
One Electron Energy	-2177.93284285	Eh
Two Electron Energy	865.72468597	Eh
Potential Energy	-1369.66559866	Eh
Kinetic Energy	682.62098630	Eh
Virial Ratio	2.00648035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54622	0.47572	-0.07050
y	-0.92514	0.43484	-0.49030
z	0.13859	-0.15251	-0.01391
μ [Debye]			1.25956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04461236	Eh
Dispersion correction	-0.01118737	Eh
Final Single Point Energy	-686.97657165	Eh
CPCM Dielectric	-0.14348844	Eh
Nuclear Repulsion	625.16354452	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF14_orca
O	0.805901	0.230630	-3.578692
H	0.971128	0.989014	-4.148153
H	-0.065071	0.400280	-3.204697
H	1.506851	1.189754	-0.405570
H	3.214817	0.781471	-1.640496
H	-1.299180	-1.349459	1.320687
O	-3.065385	1.154963	1.359800
H	-3.907158	0.794978	1.064783
O	0.838795	1.625052	0.223975
H	0.892350	1.132032	1.126908
H	-2.616267	0.402823	1.790804
H	-0.110768	1.411717	-0.182119
O	2.366032	0.381577	-1.422919
H	1.844667	0.341491	-2.265423
O	1.815237	-1.998017	-0.078112
H	2.132418	-1.213030	-0.562035
O	-1.445629	-0.948877	2.208016
H	-1.656559	-1.677797	2.800439
O	0.909803	0.362929	2.424218
H	0.845965	0.986704	3.155822
H	0.065040	-0.145733	2.439634
O	-0.848092	-1.694388	-0.328945
H	-1.228951	-2.465591	-0.760184
H	0.125662	-1.857136	-0.276375
O	-1.366246	0.994837	-0.745395
H	-2.041437	1.137021	-0.037207
H	-1.248436	0.021789	-0.767304
H	1.936608	-1.769217	0.848800

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	0.962669
O1	H3	0.962936
H4	O9	1.015928
H5	O13	0.963167
H6	O17	0.984513
O7	H8	0.961876
O7	H11	0.976312
O9	H10	1.030158
O9	H12	1.054559
O13	H14	0.991585
O15	H28	0.962417
O15	H16	0.975187
O17	H18	0.962695
O19	H20	0.963543
O19	H21	0.986204
O22	H24	0.988659
O22	H23	0.962172
O25	H26	0.988751
O25	H27	0.980399

Solvation input


CPCM Dielectric	-0.14348872Eh
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	-687.04458780	Eh
Nuclear Repulsion	625.16354452	Eh
Electronic Energy	-1312.20813232	Eh
One Electron Energy	-2177.93157147	Eh
Two Electron Energy	865.72343915	Eh
Potential Energy	-1369.66397877	Eh
Kinetic Energy	682.61939097	Eh
Virial Ratio	2.00648267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54622	0.47584	-0.07038
y	-0.92514	0.43494	-0.49020
z	0.13859	-0.15273	-0.01414
μ [Debye]			1.25929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0445878	Eh
Dispersion correction	-0.01118737	Eh
Final Single Point Energy	-686.97654709	Eh
CPCM Dielectric	-0.14348872	Eh
Nuclear Repulsion	625.16354452	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497347
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 )

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