/15H2O/14H2OH3O/gas CONF77

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.061150	-0.159140	2.229362
H	-0.844425	0.931018	1.506747
H	-2.396712	-5.516222	0.223816
O	1.206442	-2.395290	1.297593
H	1.509094	-1.535439	1.732377
O	-3.209334	0.779612	-0.911796
H	-3.029997	0.527767	0.021783
H	1.554513	-3.110962	1.836348
H	-4.162595	0.745804	-1.025370
O	-0.062340	1.503407	1.395372
H	-0.391566	2.416363	1.563661
O	-2.304900	-4.977130	1.013005
H	-2.865277	-5.379541	1.680484
O	-2.374089	-0.096812	1.509210
H	-2.852735	-0.079145	2.341902
H	4.892445	0.138829	0.316747
O	0.698417	-0.514843	-2.311822
H	-0.224701	-0.953875	-2.161786
H	0.659320	0.413451	-1.917832
O	2.450531	-1.733525	-1.086396
H	3.120596	-1.106456	-0.737817
H	2.053131	-2.148852	-0.294961
O	3.949438	0.196453	0.144715
H	3.789303	1.068384	-0.299483
H	1.466266	-1.062924	-1.819487
O	-1.420861	-2.417614	0.756848
H	-1.800951	-3.309734	0.894454
H	-0.463000	-2.469928	0.992107
O	-1.283844	3.886586	1.351765
H	-0.906760	4.745673	1.546705
H	-1.547146	3.899417	0.420494
O	0.583460	1.790405	-1.163463
H	0.389689	1.631629	-0.200250
H	-0.157445	2.356308	-1.459265
O	3.282651	2.462896	-1.027392
H	3.668297	2.703688	-1.871834
H	2.320741	2.397452	-1.164984
O	-1.827973	3.113290	-1.407555
H	-2.409922	2.334137	-1.285800
H	-2.177552	3.609181	-2.151722
O	-1.563095	-1.486392	-1.811968
H	-2.215163	-0.774360	-1.730885
H	2.809120	0.072889	1.652257
H	-1.540262	-1.927878	-0.935982
H	1.403342	0.547570	2.120225
H	-2.085588	-1.033824	1.344499

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	H43	0.972804
O1	H45	0.971628
H2	O10	0.975546
H3	O12	0.960140
O4	H8	0.961039
O4	H5	1.009940
O6	H7	0.983442
O6	H9	0.960598
O10	H11	0.984987
O12	H13	0.959940
O14	H15	0.960620
O14	H46	0.994160
H16	O23	0.960301
O17	H18	1.033154
O17	H25	1.064133
O17	H19	1.009201
O20	H22	0.978158
O20	H21	0.981687
O23	H24	0.991574
O26	H27	0.979429
O26	H28	0.987715
O29	H30	0.958240
O29	H31	0.967863
O32	H34	0.978103
O32	H33	0.995257
O35	H36	0.959055
O35	H37	0.973902
O38	H39	0.980086
O38	H40	0.960155
O41	H44	0.981215
O41	H42	0.968895

Total SCF energy

	Value	Units
Total Energy	-1144.68030580	Eh
Nuclear Repulsion	1456.97493004	Eh
Electronic Energy	-2601.65523585	Eh
One Electron Energy	-4467.10516060	Eh
Two Electron Energy	1865.44992475	Eh
Potential Energy	-2282.27394460	Eh
Kinetic Energy	1137.59363879	Eh
Virial Ratio	2.00622952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33822	0.18764	-2.15058
y	0.19058	-0.49320	-0.30262
z	0.98160	-0.64060	0.34100
μ [Debye]			5.58783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6803058	Eh
Dispersion correction	-0.01995513	Eh
Final Single Point Energy	-1144.55704251	Eh
Nuclear Repulsion	1456.97493004	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.060937	-0.160331	2.228762
H	-0.845513	0.930621	1.507654
H	-2.397416	-5.516793	0.226378
O	1.206152	-2.395811	1.298961
H	1.510065	-1.535903	1.734280
O	-3.208266	0.782045	-0.913470
H	-3.029730	0.529911	0.019784
H	1.554750	-3.112813	1.835430
H	-4.161024	0.744680	-1.029777
O	-0.062780	1.501747	1.396426
H	-0.391082	2.415095	1.564093
O	-2.306365	-4.975083	1.013132
H	-2.865866	-5.375053	1.681829
O	-2.375658	-0.098280	1.507010
H	-2.854425	-0.079365	2.339322
H	4.893768	0.139228	0.314858
O	0.699118	-0.513676	-2.311817
H	-0.224795	-0.952419	-2.163854
H	0.660093	0.414191	-1.916294
O	2.450825	-1.733312	-1.085369
H	3.121115	-1.106167	-0.738065
H	2.053922	-2.147720	-0.293255
O	3.950908	0.197705	0.143223
H	3.790423	1.069020	-0.302674
H	1.465511	-1.064042	-1.818338
O	-1.420753	-2.418519	0.756257
H	-1.799439	-3.311075	0.895907
H	-0.464133	-2.468148	0.997263
O	-1.283890	3.884069	1.352297
H	-0.909198	4.744860	1.547296
H	-1.547665	3.896331	0.421150
O	0.582669	1.790406	-1.161813
H	0.390630	1.632108	-0.198415
H	-0.157820	2.357179	-1.456241
O	3.281944	2.461903	-1.029222
H	3.664997	2.702785	-1.874832
H	2.319649	2.395640	-1.164433
O	-1.828305	3.114104	-1.406772
H	-2.411191	2.335845	-1.285590
H	-2.176933	3.611632	-2.150124
O	-1.562100	-1.486607	-1.813524
H	-2.213652	-0.774034	-1.731030
H	2.808359	0.072742	1.651565
H	-1.538531	-1.927889	-0.937637
H	1.402227	0.545562	2.119004
H	-2.081804	-1.034045	1.345254

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	H43	0.972687
O1	H45	0.971715
H2	O10	0.975309
H3	O12	0.959543
O4	H8	0.960943
O4	H5	1.010598
O6	H7	0.983061
O6	H9	0.960558
O10	H11	0.984936
O12	H13	0.959257
O14	H15	0.960374
O14	H46	0.994068
H16	O23	0.960137
O17	H18	1.033443
O17	H25	1.064792
O17	H19	1.009405
O20	H22	0.978116
O20	H21	0.981438
O23	H24	0.991852
O26	H27	0.979572
O26	H28	0.987759
O29	H30	0.958843
O29	H31	0.967865
O32	H34	0.977877
O32	H33	0.995024
O35	H36	0.959067
O35	H37	0.974004
O38	H39	0.979861
O38	H40	0.960025
O41	H44	0.981052
O41	H42	0.969064

Total SCF energy

	Value	Units
Total Energy	-1144.68032195	Eh
Nuclear Repulsion	1457.05955606	Eh
Electronic Energy	-2601.73987801	Eh
One Electron Energy	-4467.27112074	Eh
Two Electron Energy	1865.53124273	Eh
Potential Energy	-2282.27752456	Eh
Kinetic Energy	1137.59720261	Eh
Virial Ratio	2.00622639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33512	0.18450	-2.15062
y	0.19451	-0.49392	-0.29941
z	0.99021	-0.64361	0.34660
μ [Debye]			5.58903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68032195	Eh
Dispersion correction	-0.01995796	Eh
Final Single Point Energy	-1144.55705598	Eh
Nuclear Repulsion	1457.05955606	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.061468	-0.162829	2.227310
H	-0.845338	0.928161	1.510198
H	-2.399205	-5.517002	0.234332
O	1.206461	-2.396367	1.304652
H	1.513389	-1.536086	1.740535
O	-3.204945	0.788457	-0.917707
H	-3.029164	0.532634	0.014361
H	1.556728	-3.116559	1.835447
H	-4.156337	0.742372	-1.041754
O	-0.062025	1.498100	1.400688
H	-0.390198	2.411527	1.568144
O	-2.308512	-4.969495	1.015991
H	-2.868599	-5.361530	1.687363
O	-2.376050	-0.099990	1.503415
H	-2.859298	-0.079391	2.332581
H	4.897089	0.140578	0.309273
O	0.701257	-0.510149	-2.311348
H	-0.221472	-0.953109	-2.164038
H	0.658963	0.416848	-1.913095
O	2.450114	-1.733144	-1.082374
H	3.122434	-1.107930	-0.736728
H	2.051471	-2.144641	-0.289636
O	3.954603	0.200513	0.137735
H	3.792712	1.071682	-0.309342
H	1.469127	-1.060569	-1.817270
O	-1.419461	-2.419307	0.758043
H	-1.796742	-3.313344	0.895406
H	-0.462897	-2.469231	0.999065
O	-1.284121	3.876808	1.353975
H	-0.916446	4.741552	1.549622
H	-1.549268	3.888200	0.423107
O	0.580724	1.790951	-1.156887
H	0.388733	1.629427	-0.194514
H	-0.159480	2.358446	-1.449566
O	3.279360	2.458652	-1.035654
H	3.655631	2.699068	-1.884520
H	2.315965	2.391470	-1.164256
O	-1.829100	3.117650	-1.402639
H	-2.412410	2.339153	-1.286919
H	-2.174070	3.619836	-2.144311
O	-1.558940	-1.486799	-1.816411
H	-2.208020	-0.771816	-1.731969
H	2.807778	0.072497	1.649927
H	-1.536250	-1.927831	-0.940689
H	1.400735	0.541333	2.116331
H	-2.086650	-1.036455	1.338601

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	H43	0.972486
O1	H45	0.971971
H2	O10	0.974886
H3	O12	0.958634
O4	H8	0.960784
O4	H5	1.012068
O6	H7	0.982393
O6	H9	0.960551
O10	H11	0.984930
O12	H13	0.958191
O14	H15	0.959932
O14	H46	0.993923
H16	O23	0.959842
O17	H18	1.034090
O17	H25	1.066161
O17	H19	1.009811
O20	H22	0.978100
O20	H21	0.981009
O23	H24	0.992483
O26	H27	0.980057
O26	H28	0.987724
O29	H30	0.959815
O29	H31	0.967961
O32	H34	0.977555
O32	H33	0.994541
O35	H36	0.959142
O35	H37	0.974260
O38	H39	0.979642
O38	H40	0.959829
O41	H44	0.980772
O41	H42	0.969348

Total SCF energy

	Value	Units
Total Energy	-1144.68037244	Eh
Nuclear Repulsion	1457.36194223	Eh
Electronic Energy	-2602.04231466	Eh
One Electron Energy	-4467.87107017	Eh
Two Electron Energy	1865.82875550	Eh
Potential Energy	-2282.28167163	Eh
Kinetic Energy	1137.60129919	Eh
Virial Ratio	2.00622281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35137	0.18048	-2.17088
y	0.18768	-0.49088	-0.30320
z	0.97814	-0.64228	0.33586
μ [Debye]			5.63653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68037244	Eh
Dispersion correction	-0.01996803	Eh
Final Single Point Energy	-1144.5570661	Eh
Nuclear Repulsion	1457.36194223	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.061901	-0.163351	2.226708
H	-0.845421	0.925738	1.510801
H	-2.399994	-5.517083	0.237195
O	1.207142	-2.396454	1.305161
H	1.513307	-1.535554	1.740587
O	-3.203877	0.787518	-0.921102
H	-3.028713	0.533879	0.011866
H	1.557227	-3.116331	1.836513
H	-4.155249	0.743331	-1.045182
O	-0.062037	1.496150	1.402423
H	-0.390582	2.409515	1.570453
O	-2.308871	-4.967678	1.017973
H	-2.870204	-5.357162	1.690481
O	-2.377918	-0.100316	1.501221
H	-2.861494	-0.079337	2.330323
H	4.897743	0.141418	0.307614
O	0.702654	-0.509543	-2.310902
H	-0.220595	-0.951624	-2.165093
H	0.660459	0.417221	-1.912309
O	2.449715	-1.732861	-1.081367
H	3.122255	-1.107146	-0.736594
H	2.051562	-2.144255	-0.288263
O	3.955071	0.200936	0.136524
H	3.792695	1.071527	-0.311489
H	1.468971	-1.060979	-1.815811
O	-1.418866	-2.418517	0.757469
H	-1.797160	-3.312371	0.893862
H	-0.462189	-2.469604	0.997992
O	-1.285052	3.874410	1.355200
H	-0.918190	4.738869	1.551273
H	-1.549435	3.885924	0.424002
O	0.580016	1.790714	-1.155409
H	0.388215	1.629466	-0.192775
H	-0.160160	2.358320	-1.448494
O	3.278100	2.457599	-1.038201
H	3.652846	2.696928	-1.888048
H	2.314372	2.391236	-1.164775
O	-1.828834	3.118892	-1.400831
H	-2.412674	2.340243	-1.286279
H	-2.173300	3.622631	-2.141776
O	-1.557349	-1.486896	-1.817317
H	-2.206403	-0.772055	-1.733019
H	2.808571	0.072508	1.649939
H	-1.534737	-1.928230	-0.941738
H	1.401153	0.541049	2.116538
H	-2.084916	-1.036321	1.339078

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	H43	0.972527
O1	H45	0.972062
H2	O10	0.975093
H3	O12	0.959043
O4	H8	0.960790
O4	H5	1.012167
O6	H7	0.982570
O6	H9	0.960446
O10	H11	0.985095
O12	H13	0.958676
O14	H15	0.960050
O14	H46	0.994106
H16	O23	0.959919
O17	H18	1.033965
O17	H25	1.066039
O17	H19	1.009727
O20	H22	0.978154
O20	H21	0.981172
O23	H24	0.992477
O26	H27	0.980145
O26	H28	0.987771
O29	H30	0.959334
O29	H31	0.968071
O32	H34	0.977720
O32	H33	0.994712
O35	H36	0.959142
O35	H37	0.974267
O38	H39	0.979942
O38	H40	0.959901
O41	H44	0.980778
O41	H42	0.969214

Total SCF energy

	Value	Units
Total Energy	-1144.68042502	Eh
Nuclear Repulsion	1457.50724839	Eh
Electronic Energy	-2602.18767341	Eh
One Electron Energy	-4468.16286952	Eh
Two Electron Energy	1865.97519611	Eh
Potential Energy	-2282.27810341	Eh
Kinetic Energy	1137.59767839	Eh
Virial Ratio	2.00622606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35381	0.18001	-2.17380
y	0.19391	-0.49202	-0.29810
z	0.98124	-0.64209	0.33915
μ [Debye]			5.64329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68042502	Eh
Dispersion correction	-0.0199727	Eh
Final Single Point Energy	-1144.55707387	Eh
Nuclear Repulsion	1457.50724839	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.064201	-0.164144	2.225122
H	-0.846126	0.918126	1.513164
H	-2.403586	-5.517374	0.248440
O	1.209744	-2.396194	1.305433
H	1.517180	-1.535107	1.739784
O	-3.200075	0.786589	-0.931393
H	-3.029120	0.530765	0.002471
H	1.558200	-3.115983	1.838086
H	-4.151093	0.745123	-1.058620
O	-0.062056	1.489314	1.408282
H	-0.391204	2.402587	1.577875
O	-2.310999	-4.961006	1.025571
H	-2.876931	-5.341498	1.701393
O	-2.382143	-0.100548	1.493692
H	-2.868090	-0.080591	2.321926
H	4.899743	0.144717	0.300949
O	0.707509	-0.507722	-2.309250
H	-0.215690	-0.949647	-2.166584
H	0.663187	0.418237	-1.909946
O	2.448860	-1.731629	-1.077934
H	3.122603	-1.105514	-0.734594
H	2.051731	-2.143666	-0.284357
O	3.956152	0.201946	0.132716
H	3.791537	1.070471	-0.318124
H	1.471459	-1.059673	-1.811690
O	-1.415983	-2.415755	0.753305
H	-1.796073	-3.308497	0.892804
H	-0.460753	-2.465238	1.000546
O	-1.289227	3.865649	1.360918
H	-0.924972	4.729175	1.559350
H	-1.549960	3.877735	0.428360
O	0.577432	1.790120	-1.150279
H	0.387102	1.629297	-0.186666
H	-0.162194	2.359191	-1.443480
O	3.273950	2.454406	-1.047894
H	3.643373	2.687962	-1.901679
H	2.309120	2.389897	-1.167138
O	-1.827990	3.124284	-1.393558
H	-2.411557	2.343305	-1.286762
H	-2.170366	3.633598	-2.131961
O	-1.552450	-1.486544	-1.821038
H	-2.201565	-0.772040	-1.738254
H	2.811128	0.073339	1.649211
H	-1.530492	-1.928286	-0.945603
H	1.402352	0.539928	2.117684
H	-2.086073	-1.036725	1.333961

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	H43	0.972611
O1	H45	0.972268
H2	O10	0.975716
H3	O12	0.960235
O4	H8	0.960852
O4	H5	1.012249
O6	H7	0.983246
O6	H9	0.960386
O10	H11	0.985478
O12	H13	0.960098
O14	H15	0.960476
O14	H46	0.994786
H16	O23	0.960178
O17	H18	1.033416
O17	H25	1.065756
O17	H19	1.009360
O20	H22	0.978392
O20	H21	0.981749
O23	H24	0.992316
O26	H27	0.980264
O26	H28	0.987948
O29	H30	0.957984
O29	H31	0.968397
O32	H34	0.978190
O32	H33	0.995309
O35	H36	0.959151
O35	H37	0.974309
O38	H39	0.980757
O38	H40	0.960136
O41	H44	0.980818
O41	H42	0.968875

Total SCF energy

	Value	Units
Total Energy	-1144.68060313	Eh
Nuclear Repulsion	1458.03754996	Eh
Electronic Energy	-2602.71815310	Eh
One Electron Energy	-4469.22930330	Eh
Two Electron Energy	1866.51115020	Eh
Potential Energy	-2282.27246345	Eh
Kinetic Energy	1137.59186031	Eh
Virial Ratio	2.00623136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36682	0.18037	-2.18645
y	0.19861	-0.49515	-0.29654
z	0.99090	-0.64098	0.34993
μ [Debye]			5.67849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68060313	Eh
Dispersion correction	-0.01998927	Eh
Final Single Point Energy	-1144.55707482	Eh
Nuclear Repulsion	1458.03754996	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.065637	-0.163750	2.225450
H	-0.846812	0.916886	1.513370
H	-2.404927	-5.516399	0.252884
O	1.210254	-2.395551	1.305820
H	1.517920	-1.534561	1.740197
O	-3.198882	0.786557	-0.934506
H	-3.028223	0.531870	-0.000296
H	1.558532	-3.115324	1.838627
H	-4.149903	0.744754	-1.062003
O	-0.062319	1.487657	1.409805
H	-0.391525	2.400736	1.579703
O	-2.312331	-4.959074	1.028990
H	-2.879194	-5.337918	1.704451
O	-2.383235	-0.100462	1.491059
H	-2.870159	-0.081150	2.318686
H	4.900279	0.145673	0.298772
O	0.708962	-0.507151	-2.309055
H	-0.214200	-0.949447	-2.167535
H	0.663638	0.418421	-1.909122
O	2.449415	-1.731444	-1.076936
H	3.123210	-1.105582	-0.733248
H	2.051819	-2.143606	-0.283556
O	3.956463	0.202221	0.131767
H	3.791046	1.070420	-0.319341
H	1.472672	-1.059467	-1.810798
O	-1.415341	-2.414981	0.752734
H	-1.795763	-3.307488	0.892441
H	-0.459426	-2.465483	0.996789
O	-1.290406	3.862872	1.363356
H	-0.927275	4.727040	1.562503
H	-1.551313	3.875043	0.430833
O	0.576927	1.790310	-1.148350
H	0.385842	1.627549	-0.185272
H	-0.162383	2.359838	-1.441101
O	3.273243	2.453677	-1.051006
H	3.640994	2.684686	-1.906203
H	2.308149	2.388874	-1.168152
O	-1.827517	3.125396	-1.391946
H	-2.411610	2.344936	-1.285639
H	-2.170326	3.636235	-2.129030
O	-1.551195	-1.486931	-1.822373
H	-2.200667	-0.772556	-1.740511
H	2.811851	0.073848	1.648765
H	-1.528987	-1.927799	-0.946491
H	1.402794	0.539367	2.117848
H	-2.085925	-1.036351	1.331797

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	H43	0.972550
O1	H45	0.972272
H2	O10	0.975671
H3	O12	0.959961
O4	H8	0.960861
O4	H5	1.012248
O6	H7	0.983229
O6	H9	0.960439
O10	H11	0.985371
O12	H13	0.959742
O14	H15	0.960434
O14	H46	0.994809
H16	O23	0.960144
O17	H18	1.033384
O17	H25	1.066098
O17	H19	1.009299
O20	H22	0.978474
O20	H21	0.981746
O23	H24	0.992286
O26	H27	0.980208
O26	H28	0.987870
O29	H30	0.958285
O29	H31	0.968411
O32	H34	0.978082
O32	H33	0.995251
O35	H36	0.959150
O35	H37	0.974335
O38	H39	0.980604
O38	H40	0.960087
O41	H44	0.980830
O41	H42	0.968941

Total SCF energy

	Value	Units
Total Energy	-1144.68063651	Eh
Nuclear Repulsion	1458.13782090	Eh
Electronic Energy	-2602.81845741	Eh
One Electron Energy	-4469.42305824	Eh
Two Electron Energy	1866.60460083	Eh
Potential Energy	-2282.27468153	Eh
Kinetic Energy	1137.59404502	Eh
Virial Ratio	2.00622946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37381	0.18150	-2.19230
y	0.19714	-0.49538	-0.29824
z	0.98801	-0.63969	0.34832
μ [Debye]			5.69298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68063651	Eh
Dispersion correction	-0.01999388	Eh
Final Single Point Energy	-1144.55708025	Eh
Nuclear Repulsion	1458.1378209	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.070005	-0.162491	2.226819
H	-0.848987	0.913395	1.513904
H	-2.409663	-5.513169	0.267317
O	1.211901	-2.393726	1.305744
H	1.519553	-1.533125	1.740866
O	-3.196712	0.787627	-0.942617
H	-3.026863	0.532640	-0.008616
H	1.559220	-3.113373	1.839370
H	-4.147542	0.743198	-1.071601
O	-0.063581	1.482901	1.413281
H	-0.393065	2.395248	1.584932
O	-2.316897	-4.953230	1.040329
H	-2.886543	-5.327099	1.714565
O	-2.385563	-0.100349	1.483081
H	-2.875954	-0.083462	2.308452
H	4.901432	0.148276	0.293455
O	0.713340	-0.506064	-2.308865
H	-0.209148	-0.950576	-2.170147
H	0.664364	0.418373	-1.907268
O	2.452535	-1.731032	-1.075021
H	3.125976	-1.105440	-0.730370
H	2.053529	-2.142942	-0.282022
O	3.957122	0.203254	0.129526
H	3.790203	1.069855	-0.324056
H	1.477960	-1.058507	-1.809260
O	-1.412741	-2.412879	0.749566
H	-1.793861	-3.304513	0.891916
H	-0.456518	-2.463892	0.991755
O	-1.294816	3.854813	1.372413
H	-0.934229	4.720436	1.574839
H	-1.555189	3.868733	0.439824
O	0.575227	1.790667	-1.143463
H	0.385299	1.625719	-0.180873
H	-0.163433	2.361579	-1.433891
O	3.271720	2.451050	-1.060519
H	3.633882	2.673916	-1.920308
H	2.305587	2.386751	-1.170411
O	-1.827758	3.129136	-1.385114
H	-2.410099	2.346868	-1.287479
H	-2.168935	3.644747	-2.119442
O	-1.547988	-1.488380	-1.827560
H	-2.197714	-0.773578	-1.748326
H	2.814700	0.075889	1.648757
H	-1.527042	-1.927382	-0.950720
H	1.404771	0.538228	2.118703
H	-2.087639	-1.035671	1.322516

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	H43	0.972395
O1	H45	0.972231
H2	O10	0.975359
H3	O12	0.959002
O4	H8	0.960874
O4	H5	1.012233
O6	H7	0.982967
O6	H9	0.960567
O10	H11	0.985089
O12	H13	0.958576
O14	H15	0.960211
O14	H46	0.994669
H16	O23	0.960009
O17	H18	1.033353
O17	H25	1.067447
O17	H19	1.009090
O20	H22	0.978633
O20	H21	0.981668
O23	H24	0.992268
O26	H27	0.980065
O26	H28	0.987735
O29	H30	0.959324
O29	H31	0.968354
O32	H34	0.977705
O32	H33	0.994917
O35	H36	0.959202
O35	H37	0.974486
O38	H39	0.980100
O38	H40	0.959945
O41	H44	0.980821
O41	H42	0.969208

Total SCF energy

	Value	Units
Total Energy	-1144.68068701	Eh
Nuclear Repulsion	1458.30374742	Eh
Electronic Energy	-2602.98443442	Eh
One Electron Energy	-4469.73786452	Eh
Two Electron Energy	1866.75343010	Eh
Potential Energy	-2282.28079566	Eh
Kinetic Energy	1137.60010865	Eh
Virial Ratio	2.00622414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38933	0.18624	-2.20309
y	0.19220	-0.49809	-0.30589
z	0.98076	-0.63629	0.34446
μ [Debye]			5.72093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68068701	Eh
Dispersion correction	-0.02000174	Eh
Final Single Point Energy	-1144.55708483	Eh
Nuclear Repulsion	1458.30374742	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.071520	-0.162154	2.227516
H	-0.849036	0.911221	1.514290
H	-2.412251	-5.513720	0.275013
O	1.212443	-2.392851	1.305660
H	1.522959	-1.533552	1.741275
O	-3.195820	0.788139	-0.947430
H	-3.027070	0.530999	-0.013793
H	1.559187	-3.113707	1.838074
H	-4.146393	0.742936	-1.077869
O	-0.063629	1.481154	1.415364
H	-0.394083	2.393058	1.587972
O	-2.319173	-4.950216	1.045675
H	-2.891056	-5.319310	1.721135
O	-2.386635	-0.100421	1.479055
H	-2.879140	-0.084101	2.303191
H	4.902271	0.149486	0.291788
O	0.715729	-0.505607	-2.308832
H	-0.206612	-0.950719	-2.171845
H	0.665550	0.418300	-1.906581
O	2.453987	-1.730645	-1.074915
H	3.127388	-1.104701	-0.730483
H	2.054863	-2.142017	-0.281684
O	3.957867	0.204030	0.128129
H	3.790429	1.070470	-0.325647
H	1.480442	-1.058345	-1.808672
O	-1.411718	-2.412203	0.746745
H	-1.792934	-3.303172	0.893082
H	-0.456271	-2.461474	0.992619
O	-1.297592	3.851415	1.377994
H	-0.937956	4.716987	1.581385
H	-1.557929	3.866191	0.445359
O	0.574940	1.790487	-1.141304
H	0.383509	1.623905	-0.179324
H	-0.163184	2.362023	-1.431863
O	3.271321	2.449190	-1.065451
H	3.630724	2.668189	-1.927376
H	2.304744	2.385729	-1.171956
O	-1.827170	3.130751	-1.382538
H	-2.412009	2.350465	-1.284595
H	-2.168372	3.648866	-2.115098
O	-1.546056	-1.489333	-1.831281
H	-2.195617	-0.774467	-1.752020
H	2.815640	0.077130	1.649078
H	-1.525431	-1.928350	-0.954526
H	1.405564	0.537955	2.120107
H	-2.088062	-1.035589	1.318437

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	H43	0.972400
O1	H45	0.972207
H2	O10	0.975435
H3	O12	0.959229
O4	H8	0.960900
O4	H5	1.012213
O6	H7	0.982993
O6	H9	0.960545
O10	H11	0.985171
O12	H13	0.958920
O14	H15	0.960223
O14	H46	0.994728
H16	O23	0.960030
O17	H18	1.033249
O17	H25	1.067926
O17	H19	1.008924
O20	H22	0.978643
O20	H21	0.981788
O23	H24	0.992304
O26	H27	0.980085
O26	H28	0.987806
O29	H30	0.959125
O29	H31	0.968402
O32	H34	0.977704
O32	H33	0.994887
O35	H36	0.959190
O35	H37	0.974496
O38	H39	0.980039
O38	H40	0.959951
O41	H44	0.980745
O41	H42	0.969147

Total SCF energy

	Value	Units
Total Energy	-1144.68067853	Eh
Nuclear Repulsion	1458.28000793	Eh
Electronic Energy	-2602.96068646	Eh
One Electron Energy	-4469.69162959	Eh
Two Electron Energy	1866.73094313	Eh
Potential Energy	-2282.28057866	Eh
Kinetic Energy	1137.59990013	Eh
Virial Ratio	2.00622431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40004	0.18931	-2.21073
y	0.19109	-0.49904	-0.30795
z	0.98883	-0.63713	0.35170
μ [Debye]			5.74348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68067853	Eh
Dispersion correction	-0.02000105	Eh
Final Single Point Energy	-1144.55708797	Eh
Nuclear Repulsion	1458.28000793	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF77_orca
O	2.071520	-0.162154	2.227516
H	-0.849036	0.911221	1.514290
H	-2.412251	-5.513720	0.275013
O	1.212443	-2.392851	1.305660
H	1.522959	-1.533552	1.741275
O	-3.195820	0.788139	-0.947430
H	-3.027070	0.530999	-0.013793
H	1.559187	-3.113707	1.838074
H	-4.146393	0.742936	-1.077869
O	-0.063629	1.481154	1.415364
H	-0.394083	2.393058	1.587972
O	-2.319173	-4.950216	1.045675
H	-2.891056	-5.319310	1.721135
O	-2.386635	-0.100421	1.479055
H	-2.879140	-0.084101	2.303191
H	4.902271	0.149486	0.291788
O	0.715729	-0.505607	-2.308832
H	-0.206612	-0.950719	-2.171845
H	0.665550	0.418300	-1.906581
O	2.453987	-1.730645	-1.074915
H	3.127388	-1.104701	-0.730483
H	2.054863	-2.142017	-0.281684
O	3.957867	0.204030	0.128129
H	3.790429	1.070470	-0.325647
H	1.480442	-1.058345	-1.808672
O	-1.411718	-2.412203	0.746745
H	-1.792934	-3.303172	0.893082
H	-0.456271	-2.461474	0.992619
O	-1.297592	3.851415	1.377994
H	-0.937956	4.716987	1.581385
H	-1.557929	3.866191	0.445359
O	0.574940	1.790487	-1.141304
H	0.383509	1.623905	-0.179324
H	-0.163184	2.362023	-1.431863
O	3.271321	2.449190	-1.065451
H	3.630724	2.668189	-1.927376
H	2.304744	2.385729	-1.171956
O	-1.827170	3.130751	-1.382538
H	-2.412009	2.350465	-1.284595
H	-2.168372	3.648866	-2.115098
O	-1.546056	-1.489333	-1.831281
H	-2.195617	-0.774467	-1.752020
H	2.815640	0.077130	1.649078
H	-1.525431	-1.928350	-0.954526
H	1.405564	0.537955	2.120107
H	-2.088062	-1.035589	1.318437

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	H43	0.972400
O1	H45	0.972207
H2	O10	0.975435
H3	O12	0.959229
O4	H8	0.960900
O4	H5	1.012213
O6	H7	0.982993
O6	H9	0.960545
O10	H11	0.985171
O12	H13	0.958920
O14	H15	0.960223
O14	H46	0.994728
H16	O23	0.960030
O17	H18	1.033249
O17	H25	1.067926
O17	H19	1.008924
O20	H22	0.978643
O20	H21	0.981788
O23	H24	0.992304
O26	H27	0.980085
O26	H28	0.987806
O29	H30	0.959125
O29	H31	0.968402
O32	H34	0.977704
O32	H33	0.994887
O35	H36	0.959190
O35	H37	0.974496
O38	H39	0.980039
O38	H40	0.959951
O41	H44	0.980745
O41	H42	0.969147

Total SCF energy

	Value	Units
Total Energy	-1144.68067036	Eh
Nuclear Repulsion	1458.28000793	Eh
Electronic Energy	-2602.96067829	Eh
One Electron Energy	-4469.69109401	Eh
Two Electron Energy	1866.73041571	Eh
Potential Energy	-2282.28006813	Eh
Kinetic Energy	1137.59939777	Eh
Virial Ratio	2.00622475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40004	0.18939	-2.21064
y	0.19109	-0.49904	-0.30795
z	0.98883	-0.63721	0.35162
μ [Debye]			5.74324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68067036	Eh
Dispersion correction	-0.02000105	Eh
Final Single Point Energy	-1144.55707981	Eh
Nuclear Repulsion	1458.28000793	Eh

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Title:	/15H2O/14H2OH3O/gas CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497103
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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

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