/21H2O/21-agua/Neutral/gas CONF18

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.096947	-4.799991	-0.735430
H	0.421246	-4.710666	-1.413045
H	1.822905	-4.211560	-1.041627
H	-4.321045	-1.560023	-1.620038
H	-1.376888	2.013308	-4.315494
H	0.481185	-3.820521	0.514544
O	2.068589	-1.090404	0.964176
H	1.444731	-0.488354	0.512530
O	-1.773005	-2.447380	2.661688
H	-1.800934	-3.049854	3.407002
H	2.143745	-0.687572	1.862499
H	-1.070243	-2.784613	2.042860
O	-0.739894	1.659082	-3.692761
H	-1.268526	1.338786	-2.918423
O	-3.524345	-1.277640	-1.167990
H	-3.729857	-1.273632	-0.186267
O	0.131466	-3.027145	0.994325
H	0.886451	-2.403504	1.079976
O	-2.537273	2.973855	0.416875
H	-1.619671	3.264381	0.532576
H	-2.504754	2.383854	-0.358751
O	1.957700	0.374205	3.250104
H	0.995563	0.394516	3.358891
H	2.190078	1.254517	2.915560
O	2.638105	2.772720	1.751028
H	3.223167	3.423728	2.142972
H	3.207864	2.207939	1.142234
O	-2.031135	0.966908	-1.489066
H	-1.301282	0.680604	-0.886039
H	-2.671116	0.225341	-1.485211
O	-0.914447	-2.347557	-1.538967
H	-1.844821	-2.075274	-1.499135
H	-0.636050	-2.478868	-0.615103
O	-3.294409	1.393455	2.348822
H	-3.887620	1.870205	2.932177
H	-3.031529	2.031334	1.624028
O	0.385152	3.223390	0.296449
H	1.201000	3.249885	0.839814
H	0.631483	3.429101	-0.621610
O	1.037362	-0.952619	-2.714311
H	0.720979	-0.648820	-3.568145
H	0.262191	-1.372757	-2.269122
O	-0.895286	0.167645	2.865946
H	-1.177057	-0.764504	2.936429
H	-1.717396	0.692174	2.897783
O	4.013825	1.221149	0.215345
H	3.614451	1.227018	-0.692251
H	3.847300	0.327888	0.534605
O	-0.061015	0.558350	0.279791
H	-0.415959	0.390948	1.181438
H	0.184745	1.512672	0.283460
O	0.923173	3.342333	-2.461166
H	0.283521	2.788464	-2.974086
H	1.204325	4.055187	-3.036490
O	2.859158	-2.838756	-1.459221
H	2.396973	-2.265776	-2.088509
H	2.927019	-2.309207	-0.656366
O	2.766287	1.181714	-2.112954
H	2.220642	1.970197	-2.247753
H	2.163384	0.425647	-2.220477
O	-3.968810	-1.202873	1.380490
H	-3.847258	-0.295750	1.711327
H	-3.306677	-1.740585	1.847883

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	0.983373
O1	H2	0.961100
H4	O15	0.958550
H5	O13	0.958663
H6	O17	0.990928
O7	H11	0.987373
O7	H8	0.977572
O9	H12	0.995263
O9	H10	0.958774
O13	H14	0.990778
O15	H16	1.003011
O17	H18	0.982989
O19	H20	0.969425
O19	H21	0.975066
O22	H23	0.968481
O22	H24	0.969984
O25	H27	1.007091
O25	H26	0.959025
O28	H30	0.979547
O28	H29	0.989089
O31	H32	0.970217
O31	H33	0.973793
O34	H35	0.958902
O34	H36	1.000661
O37	H39	0.972537
O37	H38	0.980589
O40	H42	0.987724
O40	H41	0.959909
O43	H44	0.976353
O43	H45	0.975710
O46	H47	0.991597
O46	H48	0.963106
O49	H51	0.985465
O49	H50	0.983349
O52	H54	0.958230
O52	H53	0.989451
O55	H57	0.964159
O55	H56	0.968465
O58	H60	0.972980
O58	H59	0.968300
O61	H63	0.972631
O61	H62	0.973191

Total SCF energy

	Value	Units
Total Energy	-1602.01109777	Eh
Nuclear Repulsion	2630.00698983	Eh
Electronic Energy	-4232.01808760	Eh
One Electron Energy	-7458.98036679	Eh
Two Electron Energy	3226.96227920	Eh
Potential Energy	-3194.08958338	Eh
Kinetic Energy	1592.07848561	Eh
Virial Ratio	2.00623877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77178	0.08228	-2.68950
y	2.09337	-0.22311	1.87025
z	-0.43258	0.00503	-0.42755
μ [Debye]			8.39720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01109777	Eh
Dispersion correction	-0.03233277	Eh
Final Single Point Energy	-1601.83091454	Eh
Nuclear Repulsion	2630.00698983	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.098482	-4.800309	-0.734397
H	0.421618	-4.712935	-1.411268
H	1.823215	-4.211437	-1.042656
H	-4.320334	-1.560588	-1.619537
H	-1.377701	2.015991	-4.314382
H	0.479109	-3.820038	0.513008
O	2.067730	-1.090309	0.963982
H	1.444655	-0.487561	0.512142
O	-1.773260	-2.447472	2.661130
H	-1.801062	-3.050803	3.405867
H	2.144644	-0.686330	1.861621
H	-1.070850	-2.784282	2.041391
O	-0.740477	1.660588	-3.692421
H	-1.268658	1.339913	-2.917748
O	-3.523885	-1.276243	-1.168208
H	-3.726767	-1.277238	-0.185598
O	0.131326	-3.026681	0.994135
H	0.887137	-2.403993	1.079345
O	-2.536763	2.973314	0.416592
H	-1.619066	3.263511	0.532458
H	-2.504317	2.382797	-0.358711
O	1.956794	0.374610	3.249572
H	0.994663	0.395189	3.357956
H	2.189558	1.254442	2.913884
O	2.637915	2.772300	1.750023
H	3.222923	3.423103	2.142249
H	3.207896	2.207509	1.141205
O	-2.030400	0.966976	-1.489249
H	-1.301424	0.680397	-0.885222
H	-2.671291	0.226192	-1.484932
O	-0.915320	-2.347742	-1.538908
H	-1.845775	-2.075672	-1.498030
H	-0.636812	-2.481852	-0.615344
O	-3.294121	1.393466	2.348357
H	-3.887095	1.870388	2.931692
H	-3.030785	2.031313	1.623443
O	0.385054	3.223314	0.296103
H	1.200850	3.249173	0.839686
H	0.631904	3.429159	-0.621794
O	1.035011	-0.949179	-2.710117
H	0.722003	-0.655288	-3.568628
H	0.260199	-1.371037	-2.265411
O	-0.895411	0.167494	2.865765
H	-1.176904	-0.764789	2.935918
H	-1.717666	0.691793	2.897180
O	4.014437	1.221828	0.214576
H	3.615291	1.227261	-0.693232
H	3.848523	0.328512	0.533821
O	-0.061010	0.558687	0.279900
H	-0.415643	0.389845	1.181438
H	0.184759	1.512937	0.284914
O	0.922552	3.342157	-2.460062
H	0.285317	2.787125	-2.974810
H	1.205280	4.054869	-3.035146
O	2.858348	-2.838127	-1.458823
H	2.395206	-2.264545	-2.086765
H	2.927116	-2.309283	-0.655617
O	2.766437	1.182796	-2.112980
H	2.220750	1.971342	-2.247572
H	2.162991	0.427052	-2.218943
O	-3.968964	-1.202231	1.379766
H	-3.846743	-0.295012	1.710142
H	-3.306798	-1.740076	1.847047

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	0.983378
O1	H2	0.961215
H4	O15	0.958583
H5	O13	0.958750
H6	O17	0.990884
O7	H11	0.987355
O7	H8	0.977592
O9	H12	0.995438
O9	H10	0.958861
O13	H14	0.990922
O15	H16	1.003337
O17	H18	0.982981
O19	H20	0.969436
O19	H21	0.975119
O22	H23	0.968435
O22	H24	0.970036
O25	H27	1.007237
O25	H26	0.958968
O28	H30	0.979551
O28	H29	0.989132
O31	H32	0.970278
O31	H33	0.973921
O34	H35	0.958829
O34	H36	1.000847
O37	H39	0.972544
O37	H38	0.980650
O40	H42	0.987958
O40	H41	0.959889
O43	H44	0.976377
O43	H45	0.975694
O46	H47	0.991697
O46	H48	0.963046
O49	H51	0.985404
O49	H50	0.983383
O52	H54	0.958444
O52	H53	0.989492
O55	H57	0.964129
O55	H56	0.968405
O58	H60	0.972895
O58	H59	0.968346
O61	H63	0.972673
O61	H62	0.973207

Total SCF energy

	Value	Units
Total Energy	-1602.01116759	Eh
Nuclear Repulsion	2630.35246125	Eh
Electronic Energy	-4232.36362884	Eh
One Electron Energy	-7459.67696616	Eh
Two Electron Energy	3227.31333732	Eh
Potential Energy	-3194.08884634	Eh
Kinetic Energy	1592.07767875	Eh
Virial Ratio	2.00623932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76263	0.08066	-2.68197
y	2.07140	-0.21967	1.85172
z	-0.43650	0.00506	-0.43144
μ [Debye]			8.35629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01116759	Eh
Dispersion correction	-0.03234249	Eh
Final Single Point Energy	-1601.83092823	Eh
Nuclear Repulsion	2630.35246125	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.099403	-4.801161	-0.732969
H	0.422765	-4.716276	-1.410479
H	1.823371	-4.211417	-1.041680
H	-4.317787	-1.561660	-1.620245
H	-1.379348	2.021459	-4.311772
H	0.480720	-3.819908	0.513433
O	2.067607	-1.089713	0.963034
H	1.443778	-0.487464	0.511493
O	-1.773383	-2.448373	2.659247
H	-1.801350	-3.052048	3.403787
H	2.143191	-0.686585	1.861160
H	-1.070055	-2.784397	2.039849
O	-0.741308	1.663693	-3.691914
H	-1.268238	1.341264	-2.916845
O	-3.522028	-1.277349	-1.167615
H	-3.728284	-1.272994	-0.185429
O	0.131430	-3.026114	0.992622
H	0.886646	-2.402627	1.078384
O	-2.535787	2.972046	0.416139
H	-1.618122	3.262447	0.531985
H	-2.503285	2.381534	-0.359267
O	1.955932	0.375654	3.248034
H	0.993781	0.395665	3.356389
H	2.188292	1.255330	2.911567
O	2.637875	2.771382	1.748299
H	3.222634	3.422019	2.141076
H	3.208258	2.206975	1.139201
O	-2.029690	0.966693	-1.489413
H	-1.300268	0.680380	-0.885666
H	-2.670224	0.225538	-1.484892
O	-0.916490	-2.349698	-1.538798
H	-1.846461	-2.075747	-1.497210
H	-0.637312	-2.483264	-0.615272
O	-3.293366	1.393097	2.347390
H	-3.886151	1.870202	2.930691
H	-3.029660	2.030876	1.622217
O	0.385028	3.223060	0.296045
H	1.201311	3.248546	0.839000
H	0.631484	3.428508	-0.622131
O	1.031656	-0.945750	-2.703145
H	0.724004	-0.664520	-3.567950
H	0.256490	-1.369036	-2.259813
O	-0.895620	0.166754	2.865619
H	-1.176967	-0.765615	2.935482
H	-1.717941	0.691013	2.896498
O	4.015526	1.222657	0.213159
H	3.616138	1.228176	-0.694720
H	3.850402	0.329141	0.532087
O	-0.061217	0.558768	0.280313
H	-0.415901	0.389996	1.181846
H	0.184154	1.513109	0.284861
O	0.923381	3.341158	-2.458798
H	0.284506	2.787136	-2.972909
H	1.206166	4.054144	-3.033750
O	2.856574	-2.837463	-1.458229
H	2.391616	-2.262487	-2.083508
H	2.927178	-2.310133	-0.654188
O	2.766659	1.183898	-2.113131
H	2.221535	1.973047	-2.246804
H	2.161506	0.429285	-2.217018
O	-3.968404	-1.201900	1.379024
H	-3.846096	-0.294767	1.709806
H	-3.305991	-1.739940	1.845722

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	0.983479
O1	H2	0.961283
H4	O15	0.958613
H5	O13	0.958809
H6	O17	0.990825
O7	H11	0.987348
O7	H8	0.977628
O9	H12	0.995609
O9	H10	0.958929
O13	H14	0.991135
O15	H16	1.003618
O17	H18	0.983078
O19	H20	0.969465
O19	H21	0.975200
O22	H23	0.968440
O22	H24	0.970068
O25	H27	1.007419
O25	H26	0.958929
O28	H30	0.979599
O28	H29	0.989213
O31	H32	0.970374
O31	H33	0.974002
O34	H35	0.958782
O34	H36	1.001089
O37	H39	0.972624
O37	H38	0.980698
O40	H42	0.988229
O40	H41	0.960014
O43	H44	0.976396
O43	H45	0.975711
O46	H47	0.991860
O46	H48	0.962991
O49	H51	0.985390
O49	H50	0.983385
O52	H54	0.958586
O52	H53	0.989652
O55	H57	0.964129
O55	H56	0.968379
O58	H60	0.972853
O58	H59	0.968393
O61	H63	0.972669
O61	H62	0.973276

Total SCF energy

	Value	Units
Total Energy	-1602.01130289	Eh
Nuclear Repulsion	2630.93413770	Eh
Electronic Energy	-4232.94544059	Eh
One Electron Energy	-7460.84648507	Eh
Two Electron Energy	3227.90104448	Eh
Potential Energy	-3194.08902683	Eh
Kinetic Energy	1592.07772393	Eh
Virial Ratio	2.00623938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76100	0.07963	-2.68137
y	2.06611	-0.21987	1.84623
z	-0.43685	0.00414	-0.43271
μ [Debye]			8.34761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01130289	Eh
Dispersion correction	-0.03235977	Eh
Final Single Point Energy	-1601.8309399	Eh
Nuclear Repulsion	2630.9341377	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.101012	-4.803114	-0.730863
H	0.425369	-4.721240	-1.409565
H	1.823891	-4.211344	-1.038712
H	-4.315272	-1.562704	-1.620287
H	-1.383104	2.032297	-4.306541
H	0.484026	-3.820709	0.514698
O	2.066947	-1.089639	0.962271
H	1.443816	-0.486762	0.510490
O	-1.773611	-2.449421	2.656037
H	-1.802394	-3.053405	3.400203
H	2.142884	-0.686034	1.860185
H	-1.069474	-2.785172	2.037358
O	-0.743076	1.670142	-3.691418
H	-1.267427	1.342711	-2.916669
O	-3.520286	-1.276830	-1.167334
H	-3.726403	-1.273786	-0.184880
O	0.131595	-3.026238	0.990660
H	0.885288	-2.400693	1.076528
O	-2.534410	2.970518	0.415540
H	-1.616890	3.261648	0.531230
H	-2.501661	2.380630	-0.360416
O	1.954908	0.377079	3.245855
H	0.992718	0.396432	3.354604
H	2.186704	1.256669	2.908671
O	2.638146	2.770077	1.745597
H	3.222243	3.420711	2.139490
H	3.209583	2.206038	1.136815
O	-2.028648	0.967001	-1.489351
H	-1.298114	0.680414	-0.886978
H	-2.667666	0.224501	-1.486648
O	-0.918676	-2.351932	-1.538024
H	-1.848044	-2.075561	-1.495234
H	-0.638282	-2.485076	-0.614769
O	-3.292049	1.392438	2.345663
H	-3.884790	1.869551	2.929112
H	-3.028003	2.030431	1.620537
O	0.384903	3.222398	0.296113
H	1.201873	3.247863	0.838137
H	0.630518	3.426993	-0.622646
O	1.028594	-0.945504	-2.693885
H	0.727671	-0.673630	-3.563805
H	0.251268	-1.369107	-2.254121
O	-0.896137	0.165440	2.865240
H	-1.177586	-0.766846	2.935290
H	-1.718389	0.689982	2.896002
O	4.017123	1.223684	0.210668
H	3.616069	1.229714	-0.696688
H	3.852747	0.329987	0.529531
O	-0.061483	0.558289	0.280780
H	-0.416707	0.391095	1.182381
H	0.183817	1.512805	0.283430
O	0.925105	3.340714	-2.457405
H	0.283520	2.788334	-2.970676
H	1.207095	4.054209	-3.031751
O	2.854255	-2.836433	-1.457168
H	2.384051	-2.259805	-2.077323
H	2.927359	-2.311959	-0.651411
O	2.766123	1.185059	-2.113417
H	2.222292	1.975308	-2.246606
H	2.158371	0.432171	-2.215804
O	-3.967634	-1.200956	1.377560
H	-3.845583	-0.293857	1.708776
H	-3.305994	-1.739388	1.845004

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	0.983624
O1	H2	0.961162
H4	O15	0.958589
H5	O13	0.958733
H6	O17	0.990925
O7	H11	0.987377
O7	H8	0.977680
O9	H12	0.995641
O9	H10	0.958858
O13	H14	0.991156
O15	H16	1.003847
O17	H18	0.983226
O19	H20	0.969528
O19	H21	0.975268
O22	H23	0.968509
O22	H24	0.970104
O25	H27	1.007619
O25	H26	0.958982
O28	H30	0.979621
O28	H29	0.989275
O31	H32	0.970534
O31	H33	0.974037
O34	H35	0.958849
O34	H36	1.001281
O37	H39	0.972782
O37	H38	0.980754
O40	H42	0.988467
O40	H41	0.959808
O43	H44	0.976359
O43	H45	0.975802
O46	H47	0.992056
O46	H48	0.963010
O49	H51	0.985535
O49	H50	0.983373
O52	H54	0.958367
O52	H53	0.990052
O55	H57	0.964190
O55	H56	0.968599
O58	H60	0.972978
O58	H59	0.968496
O61	H63	0.972718
O61	H62	0.973360

Total SCF energy

	Value	Units
Total Energy	-1602.01148318	Eh
Nuclear Repulsion	2631.65219817	Eh
Electronic Energy	-4233.66368135	Eh
One Electron Energy	-7462.28689448	Eh
Two Electron Energy	3228.62321313	Eh
Potential Energy	-3194.09226109	Eh
Kinetic Energy	1592.08077791	Eh
Virial Ratio	2.00623756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75846	0.07713	-2.68133
y	2.06248	-0.21784	1.84464
z	-0.43224	0.00208	-0.43017
μ [Debye]			8.34440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01148318	Eh
Dispersion correction	-0.03238137	Eh
Final Single Point Energy	-1601.8309468	Eh
Nuclear Repulsion	2631.65219817	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.103777	-4.804493	-0.728980
H	0.427500	-4.725242	-1.407234
H	1.825226	-4.211835	-1.038485
H	-4.313811	-1.563255	-1.621185
H	-1.384613	2.039936	-4.304036
H	0.483054	-3.821013	0.513705
O	2.067246	-1.089685	0.962198
H	1.443819	-0.487241	0.510212
O	-1.773711	-2.449614	2.654923
H	-1.803079	-3.054292	3.398387
H	2.142245	-0.686055	1.860218
H	-1.069598	-2.785189	2.036203
O	-0.744410	1.674590	-3.691095
H	-1.268709	1.345922	-2.917154
O	-3.519249	-1.277577	-1.167458
H	-3.727437	-1.271033	-0.185411
O	0.132016	-3.026276	0.990496
H	0.886153	-2.400994	1.075219
O	-2.533862	2.970095	0.414907
H	-1.616271	3.260946	0.530955
H	-2.500866	2.379586	-0.360614
O	1.954884	0.377888	3.245055
H	0.992637	0.396777	3.353717
H	2.186299	1.257316	2.907137
O	2.638500	2.769732	1.744375
H	3.222557	3.420415	2.138343
H	3.209835	2.206051	1.135028
O	-2.027794	0.966336	-1.489604
H	-1.298392	0.679881	-0.885872
H	-2.667872	0.224735	-1.486258
O	-0.919732	-2.352272	-1.537125
H	-1.849278	-2.076402	-1.493719
H	-0.639214	-2.488057	-0.614221
O	-3.291541	1.392155	2.344658
H	-3.884369	1.869373	2.928014
H	-3.027593	2.030018	1.619284
O	0.384873	3.222314	0.295512
H	1.201618	3.247336	0.837975
H	0.631039	3.426868	-0.623134
O	1.028152	-0.947910	-2.690318
H	0.728532	-0.676824	-3.560488
H	0.250014	-1.371348	-2.251465
O	-0.896344	0.165220	2.864923
H	-1.177510	-0.767165	2.934462
H	-1.718812	0.689542	2.895305
O	4.017516	1.224103	0.209145
H	3.615830	1.229562	-0.697997
H	3.854141	0.330313	0.528389
O	-0.061015	0.558452	0.280563
H	-0.415960	0.389462	1.182011
H	0.184280	1.513017	0.285006
O	0.925425	3.341665	-2.456828
H	0.284335	2.789436	-2.971295
H	1.207608	4.055542	-3.030313
O	2.852528	-2.835385	-1.455522
H	2.379619	-2.258097	-2.073423
H	2.927254	-2.311868	-0.649279
O	2.765078	1.185772	-2.113649
H	2.221149	1.975977	-2.247306
H	2.157195	0.432772	-2.215047
O	-3.967120	-1.200795	1.376876
H	-3.844736	-0.293660	1.708022
H	-3.305083	-1.739391	1.843602

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	0.983629
O1	H2	0.961072
H4	O15	0.958545
H5	O13	0.958663
H6	O17	0.991042
O7	H11	0.987412
O7	H8	0.977697
O9	H12	0.995590
O9	H10	0.958768
O13	H14	0.990907
O15	H16	1.003893
O17	H18	0.983300
O19	H20	0.969554
O19	H21	0.975306
O22	H23	0.968547
O22	H24	0.970121
O25	H27	1.007702
O25	H26	0.959021
O28	H30	0.979634
O28	H29	0.989230
O31	H32	0.970590
O31	H33	0.974105
O34	H35	0.958898
O34	H36	1.001352
O37	H39	0.972805
O37	H38	0.980798
O40	H42	0.988631
O40	H41	0.959404
O43	H44	0.976336
O43	H45	0.975854
O46	H47	0.992113
O46	H48	0.963052
O49	H51	0.985588
O49	H50	0.983439
O52	H54	0.958192
O52	H53	0.990267
O55	H57	0.964200
O55	H56	0.968868
O58	H60	0.973043
O58	H59	0.968580
O61	H63	0.972734
O61	H62	0.973411

Total SCF energy

	Value	Units
Total Energy	-1602.01157326	Eh
Nuclear Repulsion	2631.91010767	Eh
Electronic Energy	-4233.92168093	Eh
One Electron Energy	-7462.80137655	Eh
Two Electron Energy	3228.87969562	Eh
Potential Energy	-3194.09398716	Eh
Kinetic Energy	1592.08241391	Eh
Virial Ratio	2.00623659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76485	0.07799	-2.68686
y	2.05859	-0.21541	1.84318
z	-0.43187	0.00076	-0.43110
μ [Debye]			8.35412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01157326	Eh
Dispersion correction	-0.03238909	Eh
Final Single Point Energy	-1601.83095261	Eh
Nuclear Repulsion	2631.91010767	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.106174	-4.805920	-0.726732
H	0.430177	-4.729620	-1.405645
H	1.826691	-4.212493	-1.037138
H	-4.313622	-1.563745	-1.621690
H	-1.386181	2.047347	-4.301701
H	0.483792	-3.821768	0.514087
O	2.066976	-1.090200	0.962681
H	1.444227	-0.487420	0.510249
O	-1.774286	-2.450036	2.653871
H	-1.803971	-3.055054	3.397085
H	2.142711	-0.685721	1.860285
H	-1.069753	-2.785266	2.035398
O	-0.745370	1.679318	-3.690912
H	-1.269084	1.349762	-2.917070
O	-3.519166	-1.277400	-1.168195
H	-3.726483	-1.272187	-0.185905
O	0.132175	-3.026650	0.989844
H	0.886458	-2.401659	1.075731
O	-2.533507	2.970110	0.414338
H	-1.615797	3.260592	0.530473
H	-2.500527	2.379019	-0.360758
O	1.954924	0.378239	3.244705
H	0.992727	0.397483	3.353331
H	2.186695	1.257306	2.905973
O	2.638949	2.769727	1.743684
H	3.223102	3.420386	2.137466
H	3.210044	2.206001	1.134062
O	-2.027343	0.966316	-1.489686
H	-1.297735	0.679724	-0.886211
H	-2.667617	0.224933	-1.486095
O	-0.921032	-2.353586	-1.536539
H	-1.850358	-2.076797	-1.492665
H	-0.639784	-2.489326	-0.613795
O	-3.291555	1.391878	2.343740
H	-3.884307	1.869200	2.927032
H	-3.026584	2.030084	1.618949
O	0.385175	3.222125	0.295099
H	1.201989	3.247125	0.837443
H	0.631218	3.427333	-0.623440
O	1.026986	-0.949342	-2.687640
H	0.728910	-0.682947	-3.560107
H	0.248876	-1.373772	-2.249077
O	-0.896388	0.164933	2.864748
H	-1.177396	-0.767558	2.933568
H	-1.719030	0.689071	2.894160
O	4.017453	1.224339	0.207742
H	3.615639	1.229417	-0.699359
H	3.855029	0.330425	0.527061
O	-0.060703	0.558362	0.280389
H	-0.415750	0.389113	1.181753
H	0.184472	1.512943	0.285127
O	0.926151	3.342928	-2.456480
H	0.283407	2.792285	-2.970735
H	1.208091	4.057631	-3.029269
O	2.849881	-2.834576	-1.454226
H	2.376497	-2.256072	-2.070855
H	2.927262	-2.311541	-0.647932
O	2.763999	1.186060	-2.114387
H	2.219388	1.975910	-2.247753
H	2.156643	0.432388	-2.212768
O	-3.967038	-1.200540	1.376113
H	-3.844000	-0.293298	1.706729
H	-3.304658	-1.739212	1.842328

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	0.983693
O1	H2	0.961102
H4	O15	0.958547
H5	O13	0.958722
H6	O17	0.991056
O7	H11	0.987437
O7	H8	0.977678
O9	H12	0.995618
O9	H10	0.958799
O13	H14	0.990815
O15	H16	1.003943
O17	H18	0.983328
O19	H20	0.969566
O19	H21	0.975320
O22	H23	0.968500
O22	H24	0.970163
O25	H27	1.007758
O25	H26	0.958987
O28	H30	0.979598
O28	H29	0.989265
O31	H32	0.970662
O31	H33	0.974157
O34	H35	0.958864
O34	H36	1.001418
O37	H39	0.972811
O37	H38	0.980789
O40	H42	0.988905
O40	H41	0.959695
O43	H44	0.976341
O43	H45	0.975872
O46	H47	0.992125
O46	H48	0.963031
O49	H51	0.985575
O49	H50	0.983443
O52	H54	0.958320
O52	H53	0.990346
O55	H57	0.964191
O55	H56	0.969015
O58	H60	0.972924
O58	H59	0.968633
O61	H63	0.972765
O61	H62	0.973413

Total SCF energy

	Value	Units
Total Energy	-1602.01161386	Eh
Nuclear Repulsion	2631.99717542	Eh
Electronic Energy	-4234.00878928	Eh
One Electron Energy	-7462.97851142	Eh
Two Electron Energy	3228.96972215	Eh
Potential Energy	-3194.09349402	Eh
Kinetic Energy	1592.08188017	Eh
Virial Ratio	2.00623695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75803	0.07669	-2.68134
y	2.05414	-0.21382	1.84032
z	-0.42949	-0.00064	-0.43013
μ [Debye]			8.33824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01161386	Eh
Dispersion correction	-0.03239206	Eh
Final Single Point Energy	-1601.83095668	Eh
Nuclear Repulsion	2631.99717542	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF18_orca
O	1.106174	-4.805920	-0.726732
H	0.430177	-4.729620	-1.405645
H	1.826691	-4.212493	-1.037138
H	-4.313622	-1.563745	-1.621690
H	-1.386181	2.047347	-4.301701
H	0.483792	-3.821768	0.514087
O	2.066976	-1.090200	0.962681
H	1.444227	-0.487420	0.510249
O	-1.774286	-2.450036	2.653871
H	-1.803971	-3.055054	3.397085
H	2.142711	-0.685721	1.860285
H	-1.069753	-2.785266	2.035398
O	-0.745370	1.679318	-3.690912
H	-1.269084	1.349762	-2.917070
O	-3.519166	-1.277400	-1.168195
H	-3.726483	-1.272187	-0.185905
O	0.132175	-3.026650	0.989844
H	0.886458	-2.401659	1.075731
O	-2.533507	2.970110	0.414338
H	-1.615797	3.260592	0.530473
H	-2.500527	2.379019	-0.360758
O	1.954924	0.378239	3.244705
H	0.992727	0.397483	3.353331
H	2.186695	1.257306	2.905973
O	2.638949	2.769727	1.743684
H	3.223102	3.420386	2.137466
H	3.210044	2.206001	1.134062
O	-2.027343	0.966316	-1.489686
H	-1.297735	0.679724	-0.886211
H	-2.667617	0.224933	-1.486095
O	-0.921032	-2.353586	-1.536539
H	-1.850358	-2.076797	-1.492665
H	-0.639784	-2.489326	-0.613795
O	-3.291555	1.391878	2.343740
H	-3.884307	1.869200	2.927032
H	-3.026584	2.030084	1.618949
O	0.385175	3.222125	0.295099
H	1.201989	3.247125	0.837443
H	0.631218	3.427333	-0.623440
O	1.026986	-0.949342	-2.687640
H	0.728910	-0.682947	-3.560107
H	0.248876	-1.373772	-2.249077
O	-0.896388	0.164933	2.864748
H	-1.177396	-0.767558	2.933568
H	-1.719030	0.689071	2.894160
O	4.017453	1.224339	0.207742
H	3.615639	1.229417	-0.699359
H	3.855029	0.330425	0.527061
O	-0.060703	0.558362	0.280389
H	-0.415750	0.389113	1.181753
H	0.184472	1.512943	0.285127
O	0.926151	3.342928	-2.456480
H	0.283407	2.792285	-2.970735
H	1.208091	4.057631	-3.029269
O	2.849881	-2.834576	-1.454226
H	2.376497	-2.256072	-2.070855
H	2.927262	-2.311541	-0.647932
O	2.763999	1.186060	-2.114387
H	2.219388	1.975910	-2.247753
H	2.156643	0.432388	-2.212768
O	-3.967038	-1.200540	1.376113
H	-3.844000	-0.293298	1.706729
H	-3.304658	-1.739212	1.842328

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	0.983693
O1	H2	0.961102
H4	O15	0.958547
H5	O13	0.958722
H6	O17	0.991056
O7	H11	0.987437
O7	H8	0.977678
O9	H12	0.995618
O9	H10	0.958799
O13	H14	0.990815
O15	H16	1.003943
O17	H18	0.983328
O19	H20	0.969566
O19	H21	0.975320
O22	H23	0.968500
O22	H24	0.970163
O25	H27	1.007758
O25	H26	0.958987
O28	H30	0.979598
O28	H29	0.989265
O31	H32	0.970662
O31	H33	0.974157
O34	H35	0.958864
O34	H36	1.001418
O37	H39	0.972811
O37	H38	0.980789
O40	H42	0.988905
O40	H41	0.959695
O43	H44	0.976341
O43	H45	0.975872
O46	H47	0.992125
O46	H48	0.963031
O49	H51	0.985575
O49	H50	0.983443
O52	H54	0.958320
O52	H53	0.990346
O55	H57	0.964191
O55	H56	0.969015
O58	H60	0.972924
O58	H59	0.968633
O61	H63	0.972765
O61	H62	0.973413

Total SCF energy

	Value	Units
Total Energy	-1602.01160890	Eh
Nuclear Repulsion	2631.99717542	Eh
Electronic Energy	-4234.00878432	Eh
One Electron Energy	-7462.97828317	Eh
Two Electron Energy	3228.96949884	Eh
Potential Energy	-3194.09319616	Eh
Kinetic Energy	1592.08158726	Eh
Virial Ratio	2.00623713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75803	0.07665	-2.68138
y	2.05414	-0.21379	1.84035
z	-0.42949	-0.00067	-0.43016
μ [Debye]			8.33839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0116089	Eh
Dispersion correction	-0.03239206	Eh
Final Single Point Energy	-1601.83095173	Eh
Nuclear Repulsion	2631.99717542	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495573
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges