/9H2O/9Agua-solo/basicity/water CONF80

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.110731	0.213800	-0.073484
H	-3.054637	0.399004	-0.098880
H	-1.666080	0.996873	-0.466120
H	1.417853	1.234942	1.108376
H	0.918920	0.957016	-3.675383
H	0.137547	-3.596218	2.007204
O	-0.680767	2.297345	-1.077051
H	-1.154764	3.029643	-1.485317
O	1.475224	0.227812	1.271659
H	0.573660	-0.050192	1.703483
H	-0.091006	1.935954	-1.773270
H	1.519447	-0.245977	0.335703
O	1.147044	1.174517	-2.765612
H	1.916793	1.749439	-2.828833
O	1.227572	2.734037	0.819452
H	0.831720	3.127751	1.605250
O	-0.691380	-3.176143	1.754941
H	-1.381381	-3.732128	2.131957
O	-0.761919	-0.444683	2.222309
H	-1.346239	-0.164826	1.483932
H	-0.762093	-1.422548	2.170953
O	-0.864081	-2.156460	-0.917824
H	-0.820509	-2.623696	-0.066783
H	-1.392118	-1.360803	-0.719294
O	1.532529	-0.924615	-0.944058
H	0.673118	-1.416521	-0.980670
H	1.455819	-0.229597	-1.626596
H	0.507415	2.713201	0.151356

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	0.982385
O1	H2	0.962239
H4	O9	1.021892
H5	O13	0.962824
H6	O17	0.962922
O7	H11	0.981398
O7	H8	0.963128
O9	H12	1.049974
O9	H10	1.037582
O13	H14	0.962832
O15	H16	0.963944
O15	H28	0.982554
O17	H18	0.962996
O19	H20	0.982319
O19	H21	0.979213
O22	H23	0.971843
O22	H24	0.975350
O25	H27	0.977135
O25	H26	0.990908

Solvation input


CPCM Dielectric	-0.14518690Eh
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	-687.05028862	Eh
Nuclear Repulsion	626.17461873	Eh
Electronic Energy	-1313.22490735	Eh
One Electron Energy	-2180.79715538	Eh
Two Electron Energy	867.57224803	Eh
Potential Energy	-1369.66746957	Eh
Kinetic Energy	682.61718095	Eh
Virial Ratio	2.00649428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89756	0.39789	-1.49966
y	1.17146	0.35390	1.52535
z	-1.35321	0.07904	-1.27417
μ [Debye]			6.32862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05028862	Eh
Dispersion correction	-0.01108014	Eh
Final Single Point Energy	-686.97952955	Eh
CPCM Dielectric	-0.1451869	Eh
Nuclear Repulsion	626.17461873	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.111261	0.214924	-0.074052
H	-3.054792	0.401670	-0.101515
H	-1.664798	0.997823	-0.464836
H	1.417284	1.235834	1.107060
H	0.910428	0.953220	-3.670332
H	0.137086	-3.597644	2.008286
O	-0.679070	2.298429	-1.075369
H	-1.151040	3.032122	-1.483103
O	1.475684	0.228916	1.272631
H	0.573870	-0.050577	1.702927
H	-0.093503	1.932864	-1.773250
H	1.523169	-0.247764	0.338288
O	1.147369	1.175570	-2.762993
H	1.916740	1.751435	-2.837138
O	1.228098	2.735682	0.822213
H	0.822350	3.125203	1.604457
O	-0.691065	-3.176849	1.754293
H	-1.382025	-3.732613	2.129831
O	-0.761905	-0.445183	2.220943
H	-1.346548	-0.165542	1.482572
H	-0.762113	-1.422989	2.169725
O	-0.861604	-2.155033	-0.916937
H	-0.822111	-2.623607	-0.066320
H	-1.390581	-1.359747	-0.719208
O	1.533929	-0.923333	-0.943111
H	0.675884	-1.418236	-0.977562
H	1.454078	-0.230004	-1.626829
H	0.513421	2.712508	0.147489

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	0.982330
O1	H2	0.962226
H4	O9	1.022110
H5	O13	0.963766
H6	O17	0.963024
O7	H11	0.981613
O7	H8	0.962968
O9	H12	1.049988
O9	H10	1.037564
O13	H14	0.963872
O15	H16	0.963464
O15	H28	0.983134
O17	H18	0.962979
O19	H20	0.982445
O19	H21	0.979147
O22	H23	0.971942
O22	H24	0.975394
O25	H27	0.977012
O25	H26	0.991139

Solvation input


CPCM Dielectric	-0.14523009Eh
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	-687.05030383	Eh
Nuclear Repulsion	626.20971409	Eh
Electronic Energy	-1313.26001792	Eh
One Electron Energy	-2180.86595645	Eh
Two Electron Energy	867.60593852	Eh
Potential Energy	-1369.66217703	Eh
Kinetic Energy	682.61187320	Eh
Virial Ratio	2.00650213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91474	0.39634	-1.51840
y	1.15225	0.35336	1.50561
z	-1.37133	0.07746	-1.29387
μ [Debye]			6.35271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05030383	Eh
Dispersion correction	-0.01108228	Eh
Final Single Point Energy	-686.97951663	Eh
CPCM Dielectric	-0.14523009	Eh
Nuclear Repulsion	626.20971409	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.111304	0.215618	-0.074412
H	-3.054710	0.402962	-0.102540
H	-1.664416	0.997971	-0.465717
H	1.416976	1.236746	1.111036
H	0.905706	0.950787	-3.668672
H	0.136538	-3.598856	2.008321
O	-0.678451	2.298387	-1.075708
H	-1.149359	3.033431	-1.482201
O	1.475680	0.229106	1.272615
H	0.574319	-0.051581	1.703049
H	-0.090008	1.935958	-1.772890
H	1.520810	-0.243749	0.336287
O	1.146128	1.173620	-2.762301
H	1.915121	1.749776	-2.840228
O	1.227374	2.735439	0.820788
H	0.823994	3.125708	1.603812
O	-0.691358	-3.177724	1.753967
H	-1.382586	-3.733378	2.129160
O	-0.761783	-0.445917	2.220142
H	-1.346231	-0.165604	1.481817
H	-0.762574	-1.423671	2.168546
O	-0.860686	-2.155043	-0.916272
H	-0.819794	-2.622847	-0.065276
H	-1.389309	-1.359588	-0.718332
O	1.534621	-0.924136	-0.942149
H	0.675031	-1.416384	-0.978286
H	1.458028	-0.230533	-1.625959
H	0.509218	2.710613	0.149690

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	0.982296
O1	H2	0.962239
H4	O9	1.022200
H5	O13	0.963829
H6	O17	0.963047
O7	H11	0.981673
O7	H8	0.962954
O9	H12	1.049923
O9	H10	1.037550
O13	H14	0.964043
O15	H16	0.963406
O15	H28	0.983228
O17	H18	0.962973
O19	H20	0.982486
O19	H21	0.979115
O22	H23	0.971960
O22	H24	0.975383
O25	H27	0.977010
O25	H26	0.991216

Solvation input


CPCM Dielectric	-0.14535429Eh
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	-687.05031385	Eh
Nuclear Repulsion	626.27723361	Eh
Electronic Energy	-1313.32754746	Eh
One Electron Energy	-2181.00022620	Eh
Two Electron Energy	867.67267874	Eh
Potential Energy	-1369.66379759	Eh
Kinetic Energy	682.61348374	Eh
Virial Ratio	2.00649977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91486	0.39574	-1.51912
y	1.16199	0.35285	1.51484
z	-1.36879	0.07656	-1.29222
μ [Debye]			6.36582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05031385	Eh
Dispersion correction	-0.01108466	Eh
Final Single Point Energy	-686.97949921	Eh
CPCM Dielectric	-0.14535429	Eh
Nuclear Repulsion	626.27723361	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.110763	0.216536	-0.075151
H	-3.054248	0.403682	-0.102654
H	-1.664284	0.999837	-0.465056
H	1.418399	1.236801	1.108567
H	0.904254	0.949530	-3.669494
H	0.135995	-3.599868	2.007444
O	-0.676781	2.299703	-1.075002
H	-1.148214	3.034233	-1.481953
O	1.475904	0.229631	1.273207
H	0.573504	-0.048810	1.702929
H	-0.089128	1.936220	-1.772386
H	1.522511	-0.245908	0.338186
O	1.143161	1.172199	-2.763200
H	1.912414	1.747402	-2.840009
O	1.226482	2.735618	0.821733
H	0.820407	3.123790	1.604749
O	-0.691883	-3.178571	1.753422
H	-1.383100	-3.734004	2.128983
O	-0.761940	-0.446474	2.219309
H	-1.346475	-0.166619	1.480954
H	-0.761596	-1.424249	2.167662
O	-0.859487	-2.154564	-0.915859
H	-0.819042	-2.622504	-0.064905
H	-1.388243	-1.359159	-0.718253
O	1.535484	-0.923992	-0.941588
H	0.676251	-1.416954	-0.977173
H	1.457092	-0.229144	-1.624003
H	0.510318	2.712859	0.148417

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	0.982308
O1	H2	0.962260
H4	O9	1.022157
H5	O13	0.963342
H6	O17	0.963016
O7	H11	0.981733
O7	H8	0.963012
O9	H12	1.050035
O9	H10	1.037553
O13	H14	0.963591
O15	H16	0.963685
O15	H28	0.983241
O17	H18	0.962981
O19	H20	0.982430
O19	H21	0.979138
O22	H23	0.971970
O22	H24	0.975346
O25	H27	0.977062
O25	H26	0.991241

Solvation input


CPCM Dielectric	-0.14534107Eh
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	-687.05038349	Eh
Nuclear Repulsion	626.31163705	Eh
Electronic Energy	-1313.36202054	Eh
One Electron Energy	-2181.06607003	Eh
Two Electron Energy	867.70404949	Eh
Potential Energy	-1369.66613232	Eh
Kinetic Energy	682.61574883	Eh
Virial Ratio	2.00649653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91473	0.39507	-1.51967
y	1.16018	0.35138	1.51157
z	-1.36882	0.07560	-1.29321
μ [Debye]			6.36294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05038349	Eh
Dispersion correction	-0.01108604	Eh
Final Single Point Energy	-686.97955397	Eh
CPCM Dielectric	-0.14534107	Eh
Nuclear Repulsion	626.31163705	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.110272	0.218236	-0.075386
H	-3.053651	0.405777	-0.104191
H	-1.663137	1.000714	-0.466198
H	1.416816	1.237616	1.110679
H	0.896702	0.945447	-3.667255
H	0.135125	-3.601290	2.007346
O	-0.674635	2.301325	-1.074146
H	-1.144587	3.036919	-1.480964
O	1.476537	0.230373	1.274332
H	0.574627	-0.050915	1.703278
H	-0.088758	1.935471	-1.771998
H	1.524370	-0.244377	0.338931
O	1.140913	1.170642	-2.763039
H	1.908967	1.746377	-2.846104
O	1.225344	2.736041	0.823365
H	0.816339	3.124196	1.605031
O	-0.692288	-3.179629	1.752454
H	-1.384188	-3.735315	2.126440
O	-0.761774	-0.447035	2.218432
H	-1.345908	-0.165935	1.480246
H	-0.762879	-1.424809	2.166489
O	-0.856801	-2.153113	-0.915082
H	-0.818618	-2.622157	-0.064561
H	-1.386452	-1.358185	-0.718130
O	1.537750	-0.923126	-0.940254
H	0.679449	-1.418041	-0.974164
H	1.457197	-0.229828	-1.624021
H	0.510820	2.711993	0.148098

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	0.982311
O1	H2	0.962271
H4	O9	1.022197
H5	O13	0.963306
H6	O17	0.963006
O7	H11	0.981885
O7	H8	0.963044
O9	H12	1.050072
O9	H10	1.037574
O13	H14	0.963472
O15	H16	0.963821
O15	H28	0.983417
O17	H18	0.963005
O19	H20	0.982420
O19	H21	0.979153
O22	H23	0.972032
O22	H24	0.975311
O25	H27	0.977081
O25	H26	0.991348

Solvation input


CPCM Dielectric	-0.14534775Eh
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	-687.05033225	Eh
Nuclear Repulsion	626.35644433	Eh
Electronic Energy	-1313.40677658	Eh
One Electron Energy	-2181.15575941	Eh
Two Electron Energy	867.74898284	Eh
Potential Energy	-1369.66520732	Eh
Kinetic Energy	682.61487508	Eh
Virial Ratio	2.00649774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92655	0.39328	-1.53327
y	1.15097	0.34977	1.50074
z	-1.37799	0.07360	-1.30439
μ [Debye]			6.38218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05033225	Eh
Dispersion correction	-0.01108741	Eh
Final Single Point Energy	-686.97948427	Eh
CPCM Dielectric	-0.14534775	Eh
Nuclear Repulsion	626.35644433	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.109965	0.218383	-0.076476
H	-3.053254	0.406391	-0.104709
H	-1.662523	1.001774	-0.465019
H	1.417192	1.237927	1.109724
H	0.894081	0.943852	-3.667085
H	0.134751	-3.602102	2.006750
O	-0.674453	2.301719	-1.074586
H	-1.144203	3.037614	-1.480979
O	1.476364	0.230792	1.274934
H	0.574063	-0.049542	1.703624
H	-0.088021	1.936543	-1.772376
H	1.524822	-0.245570	0.340327
O	1.139876	1.169537	-2.763138
H	1.908315	1.744947	-2.847548
O	1.224721	2.736436	0.823627
H	0.817127	3.124090	1.606044
O	-0.692527	-3.179970	1.752129
H	-1.384640	-3.735188	2.126394
O	-0.762248	-0.447041	2.218122
H	-1.346360	-0.167099	1.479461
H	-0.761685	-1.424801	2.166511
O	-0.856708	-2.153675	-0.915066
H	-0.816938	-2.621500	-0.063952
H	-1.385638	-1.358243	-0.718294
O	1.537686	-0.923349	-0.939496
H	0.678068	-1.415785	-0.975675
H	1.460439	-0.229718	-1.623280
H	0.508670	2.710994	0.149863

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	0.982279
O1	H2	0.962257
H4	O9	1.022309
H5	O13	0.963571
H6	O17	0.963024
O7	H11	0.981920
O7	H8	0.962996
O9	H12	1.050123
O9	H10	1.037550
O13	H14	0.963701
O15	H16	0.963631
O15	H28	0.983532
O17	H18	0.962996
O19	H20	0.982433
O19	H21	0.979121
O22	H23	0.972027
O22	H24	0.975294
O25	H27	0.977063
O25	H26	0.991335

Solvation input


CPCM Dielectric	-0.14538301Eh
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	-687.05038192	Eh
Nuclear Repulsion	626.35306504	Eh
Electronic Energy	-1313.40344696	Eh
One Electron Energy	-2181.14799150	Eh
Two Electron Energy	867.74454454	Eh
Potential Energy	-1369.66469361	Eh
Kinetic Energy	682.61431169	Eh
Virial Ratio	2.00649865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92133	0.39359	-1.52773
y	1.15328	0.34969	1.50296
z	-1.37621	0.07334	-1.30287
μ [Debye]			6.37497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05038192	Eh
Dispersion correction	-0.01108752	Eh
Final Single Point Energy	-686.9795282	Eh
CPCM Dielectric	-0.14538301	Eh
Nuclear Repulsion	626.35306504	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.109412	0.218930	-0.076509
H	-3.052726	0.406766	-0.104907
H	-1.662076	1.002089	-0.465567
H	1.417636	1.238270	1.111613
H	0.892129	0.942595	-3.667520
H	0.134492	-3.602545	2.006290
O	-0.673847	2.302233	-1.074383
H	-1.143875	3.038065	-1.480529
O	1.476420	0.230783	1.275094
H	0.574107	-0.049393	1.703785
H	-0.087186	1.937584	-1.772300
H	1.523812	-0.243786	0.339559
O	1.138231	1.168552	-2.763703
H	1.907275	1.743214	-2.848374
O	1.224311	2.736491	0.824788
H	0.815140	3.123316	1.606725
O	-0.692758	-3.180426	1.751530
H	-1.384936	-3.735409	2.125993
O	-0.762153	-0.447389	2.218136
H	-1.346079	-0.166643	1.479618
H	-0.761983	-1.425065	2.165853
O	-0.855746	-2.153318	-0.914935
H	-0.816912	-2.621606	-0.064011
H	-1.384789	-1.357943	-0.718328
O	1.538702	-0.923269	-0.939206
H	0.679707	-1.416885	-0.974531
H	1.459629	-0.229902	-1.623008
H	0.509909	2.712179	0.149046

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	0.982249
O1	H2	0.962253
H4	O9	1.022356
H5	O13	0.963591
H6	O17	0.963032
O7	H11	0.981951
O7	H8	0.962980
O9	H12	1.050089
O9	H10	1.037518
O13	H14	0.963760
O15	H16	0.963577
O15	H28	0.983661
O17	H18	0.962984
O19	H20	0.982444
O19	H21	0.979073
O22	H23	0.972046
O22	H24	0.975275
O25	H27	0.977034
O25	H26	0.991351

Solvation input


CPCM Dielectric	-0.14540126Eh
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	-687.05038002	Eh
Nuclear Repulsion	626.35927482	Eh
Electronic Energy	-1313.40965484	Eh
One Electron Energy	-2181.16029068	Eh
Two Electron Energy	867.75063583	Eh
Potential Energy	-1369.66460776	Eh
Kinetic Energy	682.61422774	Eh
Virial Ratio	2.00649877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92390	0.39325	-1.53065
y	1.15396	0.34928	1.50324
z	-1.37785	0.07272	-1.30513
μ [Debye]			6.38290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05038002	Eh
Dispersion correction	-0.01108767	Eh
Final Single Point Energy	-686.97952357	Eh
CPCM Dielectric	-0.14540126	Eh
Nuclear Repulsion	626.35927482	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.108253	0.220634	-0.077485
H	-3.051532	0.408572	-0.106367
H	-1.660707	1.003903	-0.466040
H	1.417339	1.239184	1.112755
H	0.883201	0.936926	-3.665744
H	0.133396	-3.604615	2.005441
O	-0.671628	2.304139	-1.073884
H	-1.140139	3.040946	-1.480063
O	1.476805	0.231705	1.276531
H	0.574214	-0.048948	1.704206
H	-0.085858	1.937798	-1.771861
H	1.525596	-0.243258	0.341185
O	1.134961	1.165815	-2.764236
H	1.902957	1.740842	-2.855563
O	1.222615	2.737018	0.826651
H	0.811940	3.121914	1.608818
O	-0.693164	-3.181353	1.750366
H	-1.386346	-3.736466	2.122810
O	-0.762395	-0.447853	2.217408
H	-1.345835	-0.166588	1.478724
H	-0.762520	-1.425466	2.164865
O	-0.852958	-2.152354	-0.914367
H	-0.815531	-2.621050	-0.063541
H	-1.382770	-1.357351	-0.718549
O	1.541315	-0.922890	-0.937460
H	0.682480	-1.416922	-0.972482
H	1.460959	-0.229321	-1.620903
H	0.508906	2.712737	0.150026

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	0.982234
O1	H2	0.962253
H4	O9	1.022435
H5	O13	0.963582
H6	O17	0.963024
O7	H11	0.982092
O7	H8	0.963000
O9	H12	1.050163
O9	H10	1.037469
O13	H14	0.963750
O15	H16	0.963631
O15	H28	0.983764
O17	H18	0.962999
O19	H20	0.982429
O19	H21	0.979024
O22	H23	0.972102
O22	H24	0.975231
O25	H27	0.977031
O25	H26	0.991409

Solvation input


CPCM Dielectric	-0.14542648Eh
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	-687.05039954	Eh
Nuclear Repulsion	626.39518665	Eh
Electronic Energy	-1313.44558619	Eh
One Electron Energy	-2181.23161914	Eh
Two Electron Energy	867.78603295	Eh
Potential Energy	-1369.66489747	Eh
Kinetic Energy	682.61449793	Eh
Virial Ratio	2.00649840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93302	0.39210	-1.54092
y	1.14828	0.34802	1.49630
z	-1.38398	0.07136	-1.31262
μ [Debye]			6.39822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05039954	Eh
Dispersion correction	-0.01108876	Eh
Final Single Point Energy	-686.97952582	Eh
CPCM Dielectric	-0.14542648	Eh
Nuclear Repulsion	626.39518665	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF80_orca
O	-2.108253	0.220634	-0.077485
H	-3.051532	0.408572	-0.106367
H	-1.660707	1.003903	-0.466040
H	1.417339	1.239184	1.112755
H	0.883201	0.936926	-3.665744
H	0.133396	-3.604615	2.005441
O	-0.671628	2.304139	-1.073884
H	-1.140139	3.040946	-1.480063
O	1.476805	0.231705	1.276531
H	0.574214	-0.048948	1.704206
H	-0.085858	1.937798	-1.771861
H	1.525596	-0.243258	0.341185
O	1.134961	1.165815	-2.764236
H	1.902957	1.740842	-2.855563
O	1.222615	2.737018	0.826651
H	0.811940	3.121914	1.608818
O	-0.693164	-3.181353	1.750366
H	-1.386346	-3.736466	2.122810
O	-0.762395	-0.447853	2.217408
H	-1.345835	-0.166588	1.478724
H	-0.762520	-1.425466	2.164865
O	-0.852958	-2.152354	-0.914367
H	-0.815531	-2.621050	-0.063541
H	-1.382770	-1.357351	-0.718549
O	1.541315	-0.922890	-0.937460
H	0.682480	-1.416922	-0.972482
H	1.460959	-0.229321	-1.620903
H	0.508906	2.712737	0.150026

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	0.982234
O1	H2	0.962253
H4	O9	1.022435
H5	O13	0.963582
H6	O17	0.963024
O7	H11	0.982092
O7	H8	0.963000
O9	H12	1.050163
O9	H10	1.037469
O13	H14	0.963750
O15	H16	0.963631
O15	H28	0.983764
O17	H18	0.962999
O19	H20	0.982429
O19	H21	0.979024
O22	H23	0.972102
O22	H24	0.975231
O25	H27	0.977031
O25	H26	0.991409

Solvation input


CPCM Dielectric	-0.14542832Eh
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	-687.05040784	Eh
Nuclear Repulsion	626.39518665	Eh
Electronic Energy	-1313.44559449	Eh
One Electron Energy	-2181.23157562	Eh
Two Electron Energy	867.78598113	Eh
Potential Energy	-1369.66474364	Eh
Kinetic Energy	682.61433579	Eh
Virial Ratio	2.00649865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93302	0.39223	-1.54079
y	1.14828	0.34783	1.49611
z	-1.38398	0.07105	-1.31293
μ [Debye]			6.39814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05040784	Eh
Dispersion correction	-0.01108876	Eh
Final Single Point Energy	-686.97953412	Eh
CPCM Dielectric	-0.14542832	Eh
Nuclear Repulsion	626.39518665	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497458
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