/21H2O/21-agua/Neutral/water CONF143

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.225126	-2.836839	1.117061
H	-1.943732	-2.183168	0.977716
H	-0.780918	-2.566736	1.943820
H	-0.131852	-3.149275	-0.108488
H	2.708982	0.008305	-3.909679
H	2.956824	-2.884830	2.865520
O	2.932317	-2.008489	-1.231269
H	2.090626	-2.492182	-1.139803
O	0.524380	3.247954	-2.121564
H	0.228652	2.350551	-2.366435
H	2.772413	-1.331222	-1.915427
H	1.490217	3.137195	-1.973422
O	2.483668	0.124207	-2.981044
H	1.517287	0.243302	-2.959661
O	0.482796	-3.367948	-0.855073
H	0.547713	-4.328184	-0.867989
O	2.717125	-2.004376	3.171626
H	2.726574	-1.444282	2.359761
O	0.067129	-1.994261	3.448044
H	-0.185429	-2.409750	4.278899
H	1.055382	-2.050411	3.399208
O	-2.956099	1.670591	-0.081945
H	-2.135659	2.179181	0.044097
H	-3.004335	1.490509	-1.035999
O	3.341112	2.044990	0.907649
H	2.557280	2.397052	1.407873
H	4.119080	2.304553	1.411584
O	-0.671694	3.336797	0.232563
H	-1.048091	4.218348	0.324092
H	-0.205372	3.339332	-0.647642
O	-2.949251	0.761193	-2.728022
H	-3.205203	-0.183591	-2.583137
H	-3.377003	1.038329	-3.544279
O	-3.371648	0.072256	3.422337
H	-3.848144	0.863662	3.146739
H	-2.426274	0.317007	3.326068
O	-0.693299	0.589243	2.995425
H	-0.369431	-0.297305	3.264464
H	-0.633649	0.558947	2.026078
O	-3.390286	-1.835448	-2.206357
H	-2.475369	-2.103686	-2.458989
H	-3.390499	-1.815837	-1.241880
O	-0.003290	0.042901	0.211485
H	-0.432158	-0.816659	0.291895
H	0.932503	-0.128472	0.483279
O	-0.842192	-2.331714	-3.005731
H	-0.543701	-1.411375	-2.957819
H	-0.373088	-2.768398	-2.263175
O	-0.243849	0.567067	-2.470080
H	-1.204167	0.667891	-2.659859
H	-0.188459	0.389389	-1.504341
O	3.177460	2.661822	-1.790032
H	3.060622	1.788083	-2.201473
H	3.264829	2.474530	-0.834912
O	1.182595	2.904498	2.189643
H	0.531199	3.102720	1.481209
H	0.801628	2.141780	2.644858
O	2.515875	-0.515625	0.953702
H	2.786187	-1.029826	0.152923
H	2.956764	0.362253	0.916983
O	-3.226655	-0.981973	0.842206
H	-3.393775	-0.775128	1.780524
H	-3.001397	-0.108737	0.467814

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.981375
O1	H3	0.976630
H4	O15	0.991463
H5	O13	0.962581
H6	O17	0.962474
O7	H8	0.975074
O7	H11	0.975875
O9	H12	0.983389
O9	H10	0.976089
O13	H14	0.973927
O15	H16	0.962515
O17	H18	0.986367
O19	H20	0.962672
O19	H21	0.991051
O22	H23	0.973485
O22	H24	0.972098
O25	H26	0.994266
O25	H27	0.962579
O28	H29	0.962904
O28	H30	0.996104
O31	H33	0.962316
O31	H32	0.989505
O34	H35	0.964016
O34	H36	0.981276
O37	H39	0.971653
O37	H38	0.981448
O40	H41	0.986330
O40	H42	0.964676
O43	H45	0.989419
O43	H44	0.963969
O46	H47	0.968719
O46	H48	0.980888
O49	H50	0.984069
O49	H51	0.983509
O52	H54	0.977224
O52	H53	0.972808
O55	H56	0.982592
O55	H57	0.966486
O58	H59	0.989302
O58	H60	0.983057
O61	H62	0.975272
O61	H63	0.976448

Solvation input


CPCM Dielectric	-0.13534613Eh
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	-1602.08994036	Eh
Nuclear Repulsion	2618.86127538	Eh
Electronic Energy	-4220.95121575	Eh
One Electron Energy	-7433.58942309	Eh
Two Electron Energy	3212.63820735	Eh
Potential Energy	-3193.97475942	Eh
Kinetic Energy	1591.88481906	Eh
Virial Ratio	2.00641072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91970	0.59125	1.51095
y	-0.99869	-0.14650	-1.14519
z	-0.18333	0.06401	-0.11932
μ [Debye]			4.82852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08994036	Eh
Dispersion correction	-0.03210655	Eh
Final Single Point Energy	-1601.91291165	Eh
CPCM Dielectric	-0.13534613	Eh
Nuclear Repulsion	2618.86127538	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.227822	-2.839768	1.119653
H	-1.942274	-2.180800	0.977066
H	-0.780259	-2.566823	1.944019
H	-0.131870	-3.151551	-0.108408
H	2.708885	0.006579	-3.909009
H	2.958208	-2.884987	2.862969
O	2.932137	-2.009225	-1.231630
H	2.090169	-2.492021	-1.139210
O	0.526095	3.248704	-2.121368
H	0.230682	2.350694	-2.364427
H	2.769695	-1.332547	-1.915913
H	1.491819	3.137273	-1.973521
O	2.483288	0.123368	-2.980571
H	1.517206	0.243598	-2.962449
O	0.482927	-3.369457	-0.854700
H	0.547326	-4.329681	-0.868232
O	2.716420	-2.006136	3.171389
H	2.725899	-1.444601	2.360608
O	0.066572	-1.996687	3.448319
H	-0.185267	-2.409735	4.280227
H	1.054689	-2.053808	3.398425
O	-2.956629	1.664610	-0.078468
H	-2.140016	2.180891	0.044545
H	-3.007012	1.490910	-1.033941
O	3.340300	2.045118	0.905978
H	2.557189	2.401237	1.404100
H	4.118550	2.304517	1.409455
O	-0.671229	3.336740	0.233072
H	-1.047963	4.217944	0.325364
H	-0.204855	3.341114	-0.646839
O	-2.950023	0.761264	-2.727722
H	-3.204066	-0.184393	-2.585780
H	-3.377236	1.039389	-3.543942
O	-3.376208	0.074004	3.424545
H	-3.847981	0.867456	3.152047
H	-2.429903	0.312114	3.322094
O	-0.694736	0.588382	2.999643
H	-0.367894	-0.298362	3.264597
H	-0.632018	0.561755	2.030308
O	-3.388990	-1.837477	-2.211746
H	-2.473292	-2.102926	-2.462991
H	-3.389831	-1.820794	-1.247456
O	-0.003809	0.044096	0.210339
H	-0.429920	-0.816859	0.292997
H	0.931679	-0.125620	0.484521
O	-0.837607	-2.332333	-3.007410
H	-0.539746	-1.411947	-2.957433
H	-0.374831	-2.768011	-2.260522
O	-0.244951	0.565773	-2.469557
H	-1.205180	0.668716	-2.658308
H	-0.186355	0.392123	-1.503171
O	3.179625	2.661995	-1.792450
H	3.062132	1.789110	-2.204585
H	3.266657	2.474566	-0.837483
O	1.183888	2.909343	2.190342
H	0.530328	3.106371	1.483313
H	0.805146	2.145687	2.645749
O	2.516821	-0.516284	0.953877
H	2.786710	-1.030358	0.152953
H	2.957462	0.361823	0.915851
O	-3.235656	-0.981359	0.842520
H	-3.391907	-0.771731	1.784213
H	-3.003011	-0.110278	0.465791

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.982350
O1	H3	0.976929
H4	O15	0.991166
H5	O13	0.962565
H6	O17	0.962270
O7	H8	0.974958
O7	H11	0.975973
O9	H12	0.983310
O9	H10	0.976099
O13	H14	0.973703
O15	H16	0.962476
O17	H18	0.986295
O19	H20	0.962342
O19	H21	0.991023
O22	H23	0.973928
O22	H24	0.972440
O25	H26	0.994087
O25	H27	0.962523
O28	H29	0.962791
O28	H30	0.995875
O31	H33	0.962330
O31	H32	0.989420
O34	H35	0.962492
O34	H36	0.981165
O37	H39	0.971727
O37	H38	0.981499
O40	H41	0.985946
O40	H42	0.964435
O43	H45	0.989503
O43	H44	0.964182
O46	H47	0.968674
O46	H48	0.980724
O49	H50	0.984004
O49	H51	0.983611
O52	H54	0.977070
O52	H53	0.972414
O55	H56	0.982777
O55	H57	0.966443
O58	H59	0.989238
O58	H60	0.983200
O61	H62	0.977315
O61	H63	0.977154

Solvation input


CPCM Dielectric	-0.13589485Eh
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	-1602.08978141	Eh
Nuclear Repulsion	2617.93809358	Eh
Electronic Energy	-4220.02787499	Eh
One Electron Energy	-7431.70417645	Eh
Two Electron Energy	3211.67630146	Eh
Potential Energy	-3193.96940374	Eh
Kinetic Energy	1591.87962233	Eh
Virial Ratio	2.00641390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94633	0.59345	1.53978
y	-0.96830	-0.13985	-1.10815
z	-0.19187	0.06598	-0.12589
μ [Debye]			4.83259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08978141	Eh
Dispersion correction	-0.03208476	Eh
Final Single Point Energy	-1601.91298068	Eh
CPCM Dielectric	-0.13589485	Eh
Nuclear Repulsion	2617.93809358	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.228400	-2.841550	1.123486
H	-1.948304	-2.187526	0.982372
H	-0.782527	-2.565797	1.948158
H	-0.130936	-3.153587	-0.109070
H	2.706683	0.002903	-3.909532
H	2.959219	-2.887211	2.859337
O	2.931815	-2.010593	-1.231710
H	2.089304	-2.492348	-1.139897
O	0.529147	3.251138	-2.119480
H	0.233932	2.353207	-2.362653
H	2.767192	-1.334687	-1.916533
H	1.495132	3.138520	-1.974728
O	2.483163	0.121462	-2.980768
H	1.517366	0.242578	-2.964817
O	0.483091	-3.372478	-0.854734
H	0.545594	-4.332837	-0.867455
O	2.716188	-2.009776	3.170351
H	2.725854	-1.447379	2.360312
O	0.066686	-2.000182	3.448712
H	-0.184888	-2.411581	4.281208
H	1.054752	-2.056958	3.398871
O	-2.962084	1.661636	-0.073647
H	-2.144456	2.177452	0.047076
H	-3.009839	1.488940	-1.029747
O	3.338661	2.047127	0.901355
H	2.557895	2.403054	1.402538
H	4.118573	2.304877	1.403010
O	-0.672374	3.336546	0.235018
H	-1.047993	4.218154	0.327108
H	-0.203261	3.342345	-0.643010
O	-2.950242	0.761619	-2.728551
H	-3.204728	-0.183844	-2.587362
H	-3.377763	1.040357	-3.544407
O	-3.378249	0.072758	3.422816
H	-3.848261	0.869836	3.162086
H	-2.431934	0.311560	3.325696
O	-0.693622	0.589156	3.006731
H	-0.370987	-0.300135	3.268747
H	-0.633443	0.561818	2.037420
O	-3.386511	-1.841123	-2.222829
H	-2.471071	-2.105753	-2.473681
H	-3.386550	-1.829778	-1.258743
O	-0.003699	0.047917	0.210287
H	-0.426968	-0.814542	0.294999
H	0.932218	-0.122583	0.481984
O	-0.830036	-2.331847	-3.009402
H	-0.532822	-1.411277	-2.958033
H	-0.367484	-2.767444	-2.262686
O	-0.246158	0.567061	-2.466598
H	-1.206096	0.667751	-2.657312
H	-0.186157	0.389188	-1.500900
O	3.183846	2.662449	-1.798395
H	3.065536	1.790020	-2.210207
H	3.269806	2.476311	-0.843305
O	1.185945	2.919939	2.191198
H	0.530798	3.112431	1.484066
H	0.809971	2.156353	2.648688
O	2.518860	-0.516654	0.954834
H	2.787503	-1.030119	0.153226
H	2.958749	0.361930	0.914761
O	-3.240894	-0.977880	0.844511
H	-3.405892	-0.763825	1.785690
H	-3.010603	-0.106372	0.465347

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.982813
O1	H3	0.977203
H4	O15	0.990433
H5	O13	0.962611
H6	O17	0.962126
O7	H8	0.974855
O7	H11	0.976182
O9	H12	0.983241
O9	H10	0.975994
O13	H14	0.973492
O15	H16	0.962475
O17	H18	0.986178
O19	H20	0.962075
O19	H21	0.990950
O22	H23	0.974246
O22	H24	0.972744
O25	H26	0.993712
O25	H27	0.962474
O28	H29	0.962706
O28	H30	0.995507
O31	H33	0.962336
O31	H32	0.989241
O34	H35	0.961366
O34	H36	0.980801
O37	H39	0.971562
O37	H38	0.981623
O40	H41	0.985386
O40	H42	0.964153
O43	H45	0.989358
O43	H44	0.964452
O46	H47	0.968723
O46	H48	0.980451
O49	H50	0.983865
O49	H51	0.983774
O52	H54	0.976849
O52	H53	0.971966
O55	H56	0.983009
O55	H57	0.966290
O58	H59	0.989136
O58	H60	0.983371
O61	H62	0.979215
O61	H63	0.977919

Solvation input


CPCM Dielectric	-0.13584067Eh
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	-1602.08944822	Eh
Nuclear Repulsion	2616.48482643	Eh
Electronic Energy	-4218.57427465	Eh
One Electron Energy	-7428.83562351	Eh
Two Electron Energy	3210.26134885	Eh
Potential Energy	-3193.96922819	Eh
Kinetic Energy	1591.87977997	Eh
Virial Ratio	2.00641359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93461	0.59419	1.52880
y	-0.97340	-0.13398	-1.10738
z	-0.18957	0.06970	-0.11987
μ [Debye]			4.80790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08944822	Eh
Dispersion correction	-0.03203675	Eh
Final Single Point Energy	-1601.91301896	Eh
CPCM Dielectric	-0.13584067	Eh
Nuclear Repulsion	2616.48482643	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.231914	-2.841414	1.125012
H	-1.947872	-2.184016	0.983221
H	-0.784820	-2.567167	1.949618
H	-0.131805	-3.155382	-0.107906
H	2.705267	0.000704	-3.910901
H	2.959219	-2.889011	2.857584
O	2.931540	-2.011264	-1.231786
H	2.088972	-2.493044	-1.140038
O	0.530529	3.251755	-2.118693
H	0.235168	2.353861	-2.361680
H	2.766752	-1.335377	-1.916639
H	1.496675	3.139173	-1.974880
O	2.483141	0.120209	-2.981852
H	1.517314	0.241444	-2.965032
O	0.482004	-3.373408	-0.853674
H	0.544848	-4.333778	-0.867024
O	2.715835	-2.011940	3.169668
H	2.726078	-1.448646	2.360229
O	0.066199	-2.001585	3.448520
H	-0.185195	-2.412985	4.281210
H	1.054199	-2.059334	3.397872
O	-2.964475	1.660403	-0.072083
H	-2.146044	2.174609	0.048718
H	-3.011927	1.488273	-1.028194
O	3.338550	2.047757	0.898704
H	2.558191	2.406254	1.398462
H	4.118487	2.305770	1.400192
O	-0.672945	3.336486	0.236226
H	-1.048829	4.218073	0.328072
H	-0.203896	3.342361	-0.641692
O	-2.950926	0.761457	-2.728585
H	-3.203345	-0.184987	-2.590890
H	-3.377561	1.041383	-3.544506
O	-3.380158	0.072249	3.423972
H	-3.849735	0.870383	3.163910
H	-2.433662	0.310721	3.328570
O	-0.695339	0.588405	3.010335
H	-0.369608	-0.300198	3.270645
H	-0.632980	0.563919	2.041215
O	-3.384410	-1.843897	-2.229044
H	-2.468234	-2.106987	-2.478870
H	-3.385107	-1.833152	-1.264924
O	-0.003785	0.048281	0.210818
H	-0.426923	-0.814121	0.296852
H	0.931680	-0.121977	0.483516
O	-0.824948	-2.331295	-3.011811
H	-0.529144	-1.410343	-2.958381
H	-0.364226	-2.767259	-2.264070
O	-0.246533	0.566619	-2.465148
H	-1.206269	0.669250	-2.655625
H	-0.185990	0.390988	-1.498975
O	3.186077	2.662768	-1.801753
H	3.067225	1.790325	-2.213529
H	3.271955	2.476640	-0.846681
O	1.187528	2.924551	2.191225
H	0.531138	3.116108	1.484972
H	0.812794	2.161150	2.649791
O	2.519611	-0.516731	0.955271
H	2.787854	-1.030115	0.153538
H	2.959020	0.361978	0.914564
O	-3.246496	-0.976248	0.846619
H	-3.404847	-0.763574	1.788957
H	-3.015608	-0.104336	0.468648

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.982279
O1	H3	0.977282
H4	O15	0.990185
H5	O13	0.962680
H6	O17	0.962230
O7	H8	0.974911
O7	H11	0.976218
O9	H12	0.983257
O9	H10	0.975958
O13	H14	0.973552
O15	H16	0.962517
O17	H18	0.986203
O19	H20	0.962196
O19	H21	0.990981
O22	H23	0.974079
O22	H24	0.972640
O25	H26	0.993599
O25	H27	0.962477
O28	H29	0.962767
O28	H30	0.995380
O31	H33	0.962342
O31	H32	0.989157
O34	H35	0.961849
O34	H36	0.980727
O37	H39	0.971433
O37	H38	0.981569
O40	H41	0.985397
O40	H42	0.964180
O43	H45	0.989165
O43	H44	0.964461
O46	H47	0.968766
O46	H48	0.980534
O49	H50	0.983823
O49	H51	0.983871
O52	H54	0.976822
O52	H53	0.972030
O55	H56	0.983024
O55	H57	0.966173
O58	H59	0.989087
O58	H60	0.983294
O61	H62	0.978931
O61	H63	0.977958

Solvation input


CPCM Dielectric	-0.13606211Eh
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	-1602.08922511	Eh
Nuclear Repulsion	2615.67794421	Eh
Electronic Energy	-4217.76716932	Eh
One Electron Energy	-7427.21121129	Eh
Two Electron Energy	3209.44404197	Eh
Potential Energy	-3193.96627884	Eh
Kinetic Energy	1591.87705373	Eh
Virial Ratio	2.00641518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94976	0.59686	1.54661
y	-0.96449	-0.13122	-1.09571
z	-0.18642	0.06984	-0.11658
μ [Debye]			4.82686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08922511	Eh
Dispersion correction	-0.03201431	Eh
Final Single Point Energy	-1601.91300289	Eh
CPCM Dielectric	-0.13606211	Eh
Nuclear Repulsion	2615.67794421	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.234378	-2.840304	1.126521
H	-1.951206	-2.184773	0.985849
H	-0.786828	-2.565703	1.950706
H	-0.133556	-3.154471	-0.108094
H	2.704550	-0.001650	-3.912576
H	2.958708	-2.891496	2.855451
O	2.931464	-2.011765	-1.231972
H	2.089387	-2.494276	-1.139237
O	0.531903	3.252675	-2.117696
H	0.235527	2.355044	-2.360198
H	2.766382	-1.336057	-1.916864
H	1.498237	3.139991	-1.975134
O	2.482754	0.118452	-2.983463
H	1.516985	0.240798	-2.965581
O	0.481027	-3.374032	-0.852592
H	0.542624	-4.334534	-0.865200
O	2.715531	-2.014580	3.168563
H	2.726053	-1.449966	2.359978
O	0.065631	-2.002762	3.448561
H	-0.185522	-2.415025	4.281103
H	1.053623	-2.060913	3.397238
O	-2.965712	1.657393	-0.071323
H	-2.149264	2.174004	0.050431
H	-3.014259	1.487910	-1.027667
O	3.338645	2.049127	0.895266
H	2.559146	2.408684	1.395393
H	4.119084	2.307005	1.396093
O	-0.673738	3.336583	0.237552
H	-1.049809	4.218180	0.329347
H	-0.204461	3.342476	-0.640100
O	-2.950722	0.761438	-2.729233
H	-3.202707	-0.185151	-2.592632
H	-3.377147	1.041664	-3.545154
O	-3.381060	0.072054	3.427809
H	-3.851609	0.870702	3.168328
H	-2.434634	0.309804	3.328818
O	-0.694878	0.588753	3.014360
H	-0.370880	-0.300551	3.274021
H	-0.633638	0.565483	2.045315
O	-3.381007	-1.846249	-2.235868
H	-2.464269	-2.107866	-2.485886
H	-3.382117	-1.837592	-1.271637
O	-0.004512	0.047768	0.212668
H	-0.427767	-0.814448	0.299448
H	0.930796	-0.121489	0.485885
O	-0.818794	-2.330224	-3.015443
H	-0.524072	-1.408989	-2.960042
H	-0.361913	-2.766554	-2.265335
O	-0.245971	0.567483	-2.463283
H	-1.205671	0.669192	-2.654138
H	-0.186118	0.391935	-1.496971
O	3.188406	2.663151	-1.805889
H	3.068882	1.790403	-2.217260
H	3.273723	2.477052	-0.850731
O	1.189034	2.928378	2.191121
H	0.532013	3.119199	1.485338
H	0.815311	2.165101	2.650479
O	2.520106	-0.516361	0.955487
H	2.787952	-1.030147	0.153953
H	2.959049	0.362385	0.914060
O	-3.250324	-0.975802	0.850738
H	-3.406858	-0.760914	1.792021
H	-3.018777	-0.104871	0.471283

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.981505
O1	H3	0.977235
H4	O15	0.990049
H5	O13	0.962740
H6	O17	0.962370
O7	H8	0.974941
O7	H11	0.976171
O9	H12	0.983272
O9	H10	0.975903
O13	H14	0.973652
O15	H16	0.962558
O17	H18	0.986260
O19	H20	0.962375
O19	H21	0.991032
O22	H23	0.973806
O22	H24	0.972458
O25	H26	0.993492
O25	H27	0.962504
O28	H29	0.962844
O28	H30	0.995253
O31	H33	0.962337
O31	H32	0.989033
O34	H35	0.962593
O34	H36	0.980840
O37	H39	0.971257
O37	H38	0.981458
O40	H41	0.985576
O40	H42	0.964270
O43	H45	0.988988
O43	H44	0.964413
O46	H47	0.968816
O46	H48	0.980707
O49	H50	0.983765
O49	H51	0.983950
O52	H54	0.976851
O52	H53	0.972215
O55	H56	0.982964
O55	H57	0.966059
O58	H59	0.989027
O58	H60	0.983149
O61	H62	0.978107
O61	H63	0.977814

Solvation input


CPCM Dielectric	-0.13611591Eh
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	-1602.08911682	Eh
Nuclear Repulsion	2614.93162471	Eh
Electronic Energy	-4217.02074153	Eh
One Electron Energy	-7425.72322990	Eh
Two Electron Energy	3208.70248837	Eh
Potential Energy	-3193.96572059	Eh
Kinetic Energy	1591.87660377	Eh
Virial Ratio	2.00641539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93902	0.59677	1.53579
y	-0.95953	-0.13019	-1.08972
z	-0.18617	0.06853	-0.11764
μ [Debye]			4.79585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08911682	Eh
Dispersion correction	-0.03199223	Eh
Final Single Point Energy	-1601.91308376	Eh
CPCM Dielectric	-0.13611591	Eh
Nuclear Repulsion	2614.93162471	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.240276	-2.838940	1.129659
H	-1.955248	-2.182541	0.988498
H	-0.791441	-2.564500	1.953144
H	-0.137159	-3.154693	-0.106238
H	2.703143	-0.006583	-3.915540
H	2.958016	-2.896224	2.852176
O	2.930379	-2.012791	-1.231759
H	2.088255	-2.494793	-1.137987
O	0.533586	3.253712	-2.115298
H	0.236828	2.356349	-2.357832
H	2.767093	-1.337297	-1.917171
H	1.500554	3.142376	-1.976306
O	2.481677	0.115560	-2.986603
H	1.515935	0.238289	-2.966587
O	0.477676	-3.374515	-0.850089
H	0.538904	-4.335050	-0.863055
O	2.714240	-2.019659	3.166056
H	2.725517	-1.453283	2.358743
O	0.064134	-2.005162	3.448788
H	-0.186398	-2.417413	4.281668
H	1.052001	-2.064583	3.396062
O	-2.970437	1.656497	-0.070577
H	-2.152965	2.170347	0.052294
H	-3.018911	1.484084	-1.026120
O	3.339366	2.052049	0.888110
H	2.561540	2.412642	1.389611
H	4.120769	2.309771	1.387567
O	-0.675936	3.336640	0.240135
H	-1.052116	4.218289	0.331436
H	-0.204257	3.342690	-0.635914
O	-2.950365	0.760804	-2.730140
H	-3.199287	-0.187139	-2.598703
H	-3.375537	1.042724	-3.546144
O	-3.384670	0.070800	3.432267
H	-3.851501	0.873773	3.177201
H	-2.436690	0.305752	3.339491
O	-0.697346	0.588430	3.022375
H	-0.370534	-0.300406	3.279420
H	-0.635421	0.570159	2.053494
O	-3.373468	-1.850864	-2.247382
H	-2.455780	-2.109929	-2.497193
H	-3.375530	-1.844348	-1.283172
O	-0.006562	0.047470	0.217823
H	-0.430613	-0.814177	0.305650
H	0.929403	-0.120940	0.488536
O	-0.808330	-2.327678	-3.021349
H	-0.515104	-1.405992	-2.965004
H	-0.353092	-2.764225	-2.270414
O	-0.244673	0.568809	-2.459433
H	-1.204221	0.670830	-2.650360
H	-0.186283	0.391841	-1.493213
O	3.191908	2.664046	-1.814023
H	3.071554	1.791060	-2.225006
H	3.277230	2.477359	-0.858946
O	1.192405	2.935106	2.189865
H	0.533274	3.123536	1.485568
H	0.821527	2.172310	2.651974
O	2.520628	-0.515250	0.956036
H	2.787160	-1.029251	0.154364
H	2.959035	0.363469	0.913626
O	-3.256981	-0.974743	0.855456
H	-3.412027	-0.760157	1.796166
H	-3.026088	-0.103665	0.476558

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.977189
O1	H2	0.980801
H4	O15	0.989777
H5	O13	0.962751
H6	O17	0.962452
O7	H8	0.974829
O7	H11	0.976086
O9	H12	0.983230
O9	H10	0.975781
O13	H14	0.973715
O15	H16	0.962572
O17	H18	0.986237
O19	H21	0.991056
O19	H20	0.962500
O22	H23	0.973345
O22	H24	0.972182
O25	H26	0.993249
O25	H27	0.962532
O28	H29	0.962887
O28	H30	0.994977
O31	H33	0.962347
O31	H32	0.988855
O34	H36	0.981059
O34	H35	0.963201
O37	H39	0.971030
O37	H38	0.981279
O40	H41	0.985734
O40	H42	0.964234
O43	H45	0.988776
O43	H44	0.964349
O46	H47	0.968845
O46	H48	0.980672
O49	H51	0.984027
O49	H50	0.983663
O52	H54	0.976885
O52	H53	0.972367
O55	H56	0.982850
O55	H57	0.965895
O58	H59	0.988896
O58	H60	0.982927
O61	H63	0.977575
O61	H62	0.977252

Solvation input


CPCM Dielectric	-0.13617998Eh
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	-1602.08875048	Eh
Nuclear Repulsion	2613.62222145	Eh
Electronic Energy	-4215.71097193	Eh
One Electron Energy	-7423.11459103	Eh
Two Electron Energy	3207.40361910	Eh
Potential Energy	-3193.96594096	Eh
Kinetic Energy	1591.87719048	Eh
Virial Ratio	2.00641479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95524	0.59890	1.55414
y	-0.95737	-0.12848	-1.08585
z	-0.18103	0.06403	-0.11700
μ [Debye]			4.82815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08875048	Eh
Dispersion correction	-0.03195263	Eh
Final Single Point Energy	-1601.91306709	Eh
CPCM Dielectric	-0.13617998	Eh
Nuclear Repulsion	2613.62222145	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.244636	-2.837655	1.131466
H	-1.960214	-2.181505	0.991395
H	-0.795620	-2.564536	1.955353
H	-0.140357	-3.154178	-0.105423
H	2.700680	-0.011580	-3.918302
H	2.956640	-2.899912	2.847974
O	2.929005	-2.013112	-1.231358
H	2.087298	-2.495381	-1.137047
O	0.534953	3.254463	-2.113133
H	0.237807	2.357192	-2.355287
H	2.765748	-1.338258	-1.917355
H	1.502369	3.143617	-1.977643
O	2.481235	0.113336	-2.989315
H	1.515718	0.237009	-2.966888
O	0.474960	-3.374482	-0.848390
H	0.535367	-4.335040	-0.861340
O	2.712856	-2.024184	3.163960
H	2.725058	-1.455349	2.358516
O	0.062863	-2.007173	3.449297
H	-0.186922	-2.419907	4.282072
H	1.050509	-2.067968	3.395057
O	-2.974145	1.655011	-0.070013
H	-2.156026	2.167303	0.054004
H	-3.021914	1.482003	-1.025464
O	3.340296	2.053995	0.882057
H	2.563705	2.416663	1.383558
H	4.122369	2.311952	1.380346
O	-0.677635	3.336672	0.242214
H	-1.054311	4.218089	0.333266
H	-0.204601	3.343308	-0.632822
O	-2.949747	0.760281	-2.730544
H	-3.196018	-0.188853	-2.603385
H	-3.373628	1.043719	-3.546719
O	-3.385144	0.070517	3.438724
H	-3.853515	0.872678	3.185515
H	-2.437931	0.307590	3.345197
O	-0.698412	0.588587	3.029286
H	-0.372126	-0.300956	3.284042
H	-0.636694	0.573134	2.060487
O	-3.365714	-1.854842	-2.257755
H	-2.446907	-2.110588	-2.506750
H	-3.369446	-1.851732	-1.293668
O	-0.008015	0.048198	0.221544
H	-0.433239	-0.812647	0.311474
H	0.927781	-0.120130	0.492421
O	-0.797918	-2.325427	-3.027309
H	-0.507489	-1.403098	-2.966635
H	-0.347989	-2.762450	-2.273552
O	-0.243471	0.569666	-2.456297
H	-1.202856	0.671373	-2.647890
H	-0.186024	0.392158	-1.490149
O	3.195077	2.664615	-1.820894
H	3.072970	1.791619	-2.231077
H	3.279888	2.478157	-0.865726
O	1.195692	2.940167	2.188221
H	0.533690	3.126182	1.485978
H	0.827970	2.177787	2.653304
O	2.521016	-0.514300	0.956869
H	2.786083	-1.028532	0.154994
H	2.959028	0.364414	0.912821
O	-3.263772	-0.974235	0.859423
H	-3.413868	-0.758960	1.801086
H	-3.033719	-0.103668	0.478723

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.977241
O1	H2	0.980920
H4	O15	0.989519
H5	O13	0.962693
H6	O17	0.962381
O7	H8	0.974653
O7	H11	0.976050
O9	H12	0.983127
O9	H10	0.975720
O13	H14	0.973664
O15	H16	0.962543
O17	H18	0.986135
O19	H21	0.991001
O19	H20	0.962422
O22	H23	0.973212
O22	H24	0.972163
O25	H26	0.993038
O25	H27	0.962534
O28	H29	0.962845
O28	H30	0.994733
O31	H33	0.962369
O31	H32	0.988774
O34	H36	0.980899
O34	H35	0.962782
O37	H39	0.970886
O37	H38	0.981147
O40	H41	0.985703
O40	H42	0.964099
O43	H45	0.988647
O43	H44	0.964343
O46	H47	0.968876
O46	H48	0.980599
O49	H51	0.983998
O49	H50	0.983601
O52	H54	0.976886
O52	H53	0.972256
O55	H56	0.982850
O55	H57	0.965787
O58	H59	0.988786
O58	H60	0.982819
O61	H63	0.977621
O61	H62	0.977549

Solvation input


CPCM Dielectric	-0.13632596Eh
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	-1602.08848442	Eh
Nuclear Repulsion	2612.59996218	Eh
Electronic Energy	-4214.68844660	Eh
One Electron Energy	-7421.06448094	Eh
Two Electron Energy	3206.37603434	Eh
Potential Energy	-3193.96625473	Eh
Kinetic Energy	1591.87777031	Eh
Virial Ratio	2.00641426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94937	0.59915	1.54852
y	-0.95678	-0.12676	-1.08354
z	-0.17617	0.06050	-0.11567
μ [Debye]			4.81289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08848442	Eh
Dispersion correction	-0.03192286	Eh
Final Single Point Energy	-1601.91308082	Eh
CPCM Dielectric	-0.13632596	Eh
Nuclear Repulsion	2612.59996218	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF143_orca
O	-1.244636	-2.837655	1.131466
H	-1.960214	-2.181505	0.991395
H	-0.795620	-2.564536	1.955353
H	-0.140357	-3.154178	-0.105423
H	2.700680	-0.011580	-3.918302
H	2.956640	-2.899912	2.847974
O	2.929005	-2.013112	-1.231358
H	2.087298	-2.495381	-1.137047
O	0.534953	3.254463	-2.113133
H	0.237807	2.357192	-2.355287
H	2.765748	-1.338258	-1.917355
H	1.502369	3.143617	-1.977643
O	2.481235	0.113336	-2.989315
H	1.515718	0.237009	-2.966888
O	0.474960	-3.374482	-0.848390
H	0.535367	-4.335040	-0.861340
O	2.712856	-2.024184	3.163960
H	2.725058	-1.455349	2.358516
O	0.062863	-2.007173	3.449297
H	-0.186922	-2.419907	4.282072
H	1.050509	-2.067968	3.395057
O	-2.974145	1.655011	-0.070013
H	-2.156026	2.167303	0.054004
H	-3.021914	1.482003	-1.025464
O	3.340296	2.053995	0.882057
H	2.563705	2.416663	1.383558
H	4.122369	2.311952	1.380346
O	-0.677635	3.336672	0.242214
H	-1.054311	4.218089	0.333266
H	-0.204601	3.343308	-0.632822
O	-2.949747	0.760281	-2.730544
H	-3.196018	-0.188853	-2.603385
H	-3.373628	1.043719	-3.546719
O	-3.385144	0.070517	3.438724
H	-3.853515	0.872678	3.185515
H	-2.437931	0.307590	3.345197
O	-0.698412	0.588587	3.029286
H	-0.372126	-0.300956	3.284042
H	-0.636694	0.573134	2.060487
O	-3.365714	-1.854842	-2.257755
H	-2.446907	-2.110588	-2.506750
H	-3.369446	-1.851732	-1.293668
O	-0.008015	0.048198	0.221544
H	-0.433239	-0.812647	0.311474
H	0.927781	-0.120130	0.492421
O	-0.797918	-2.325427	-3.027309
H	-0.507489	-1.403098	-2.966635
H	-0.347989	-2.762450	-2.273552
O	-0.243471	0.569666	-2.456297
H	-1.202856	0.671373	-2.647890
H	-0.186024	0.392158	-1.490149
O	3.195077	2.664615	-1.820894
H	3.072970	1.791619	-2.231077
H	3.279888	2.478157	-0.865726
O	1.195692	2.940167	2.188221
H	0.533690	3.126182	1.485978
H	0.827970	2.177787	2.653304
O	2.521016	-0.514300	0.956869
H	2.786083	-1.028532	0.154994
H	2.959028	0.364414	0.912821
O	-3.263772	-0.974235	0.859423
H	-3.413868	-0.758960	1.801086
H	-3.033719	-0.103668	0.478723

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.977241
O1	H2	0.980920
H4	O15	0.989519
H5	O13	0.962693
H6	O17	0.962381
O7	H8	0.974653
O7	H11	0.976050
O9	H12	0.983127
O9	H10	0.975720
O13	H14	0.973664
O15	H16	0.962543
O17	H18	0.986135
O19	H21	0.991001
O19	H20	0.962422
O22	H23	0.973212
O22	H24	0.972163
O25	H26	0.993038
O25	H27	0.962534
O28	H29	0.962845
O28	H30	0.994733
O31	H33	0.962369
O31	H32	0.988774
O34	H36	0.980899
O34	H35	0.962782
O37	H39	0.970886
O37	H38	0.981147
O40	H41	0.985703
O40	H42	0.964099
O43	H45	0.988647
O43	H44	0.964343
O46	H47	0.968876
O46	H48	0.980599
O49	H51	0.983998
O49	H50	0.983601
O52	H54	0.976886
O52	H53	0.972256
O55	H56	0.982850
O55	H57	0.965787
O58	H59	0.988786
O58	H60	0.982819
O61	H63	0.977621
O61	H62	0.977549

Solvation input


CPCM Dielectric	-0.13632591Eh
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	-1602.08848763	Eh
Nuclear Repulsion	2612.59996218	Eh
Electronic Energy	-4214.68844981	Eh
One Electron Energy	-7421.06453442	Eh
Two Electron Energy	3206.37608461	Eh
Potential Energy	-3193.96619667	Eh
Kinetic Energy	1591.87770903	Eh
Virial Ratio	2.00641430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94937	0.59913	1.54849
y	-0.95678	-0.12664	-1.08342
z	-0.17617	0.06031	-0.11586
μ [Debye]			4.81271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.08848763	Eh
Dispersion correction	-0.03192286	Eh
Final Single Point Energy	-1601.91308403	Eh
CPCM Dielectric	-0.13632591	Eh
Nuclear Repulsion	2612.59996218	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF143_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495577
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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