/15H2O/14H2OH3O/gas CONF132

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.370165	1.994043	-0.831005
H	-2.889540	2.887734	3.035844
H	-4.595196	-0.024737	1.763715
O	3.135954	1.370385	0.024842
H	3.847964	1.952148	0.303289
O	0.005326	1.526310	3.126907
H	0.177690	0.566887	2.983973
H	2.260536	1.838419	0.245739
H	0.495969	1.785676	3.910776
O	-2.722034	1.952523	3.173640
H	-1.752003	1.846812	3.215626
O	-3.774698	0.335479	1.418448
H	-3.420321	0.956575	2.113995
O	0.407358	-1.043768	2.450064
H	0.454005	-1.719203	3.132278
H	2.923603	-0.247261	0.860666
O	0.329661	-0.006525	-3.043304
H	-0.195407	0.442264	-2.321273
H	1.248815	0.312219	-2.962664
O	0.462306	-2.391542	-2.683185
H	-0.243745	-2.745658	-2.034854
H	1.361816	-2.516809	-2.288106
O	2.625353	-1.130196	1.147701
H	2.700602	-1.692545	0.364954
H	0.347553	-1.292540	-2.876326
O	2.903612	-2.213739	-1.613541
H	3.137166	-1.330838	-1.976995
H	3.616178	-2.816792	-1.841364
O	-1.627528	-1.114841	0.616928
H	-2.461093	-0.737588	0.976518
H	-0.974382	-1.161066	1.346189
O	3.050035	0.370890	-2.407541
H	3.664356	0.774674	-3.025535
H	3.139738	0.847820	-1.540875
O	0.891079	2.424517	0.562704
H	0.600045	2.263125	1.474516
H	0.208743	2.023765	-0.012874
O	-0.910170	0.993159	-0.970136
H	-1.782436	1.451030	-1.061398
H	-1.109024	0.210779	-0.409354
O	-1.238408	-3.200279	-0.999315
H	-2.028743	-3.652365	-1.301692
H	-3.738960	1.450474	-0.114789
H	-1.508556	-2.490692	-0.371986
H	-4.011256	1.996642	-1.543797
H	1.267784	-1.106982	1.929025

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	H45	0.958685
O1	H43	0.971824
H2	O10	0.960034
H3	O12	0.960303
O4	H8	1.016960
O4	H5	0.960697
O6	H7	0.985207
O6	H9	0.960444
O10	H11	0.976677
O12	H13	0.997561
O14	H46	1.007874
O14	H15	0.961147
H16	O23	0.975149
O17	H19	0.976189
O17	H25	1.296933
O17	H18	0.999218
O20	H22	0.990403
O20	H25	1.121730
O20	H21	1.021880
O23	H24	0.966743
O26	H27	0.982935
O26	H28	0.960899
O29	H30	0.983085
O29	H31	0.980081
O32	H34	0.993287
O32	H33	0.960390
O35	H36	0.970644
O35	H37	0.978506
O38	H39	0.989355
O38	H40	0.982923
O41	H44	0.984904
O41	H42	0.959397

Total SCF energy

	Value	Units
Total Energy	-1144.68439622	Eh
Nuclear Repulsion	1460.62934559	Eh
Electronic Energy	-2605.31374181	Eh
One Electron Energy	-4474.10740334	Eh
Two Electron Energy	1868.79366153	Eh
Potential Energy	-2282.27343185	Eh
Kinetic Energy	1137.58903563	Eh
Virial Ratio	2.00623719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32786	0.11666	0.44452
y	0.28862	-0.73091	-0.44230
z	1.68224	-1.05993	0.62231
μ [Debye]			2.24557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68439622	Eh
Dispersion correction	-0.01988542	Eh
Final Single Point Energy	-1144.55958766	Eh
Nuclear Repulsion	1460.62934559	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.370957	1.994109	-0.830545
H	-2.888530	2.885710	3.035910
H	-4.595332	-0.025991	1.765166
O	3.135621	1.371071	0.022812
H	3.848953	1.950582	0.302419
O	0.007022	1.526661	3.126819
H	0.178356	0.566909	2.985609
H	2.261585	1.837528	0.251985
H	0.495951	1.786201	3.911583
O	-2.720926	1.951048	3.172138
H	-1.750755	1.845675	3.216168
O	-3.774680	0.332937	1.418991
H	-3.421576	0.958677	2.111096
O	0.406502	-1.043527	2.451452
H	0.453237	-1.718756	3.133799
H	2.923310	-0.247057	0.859885
O	0.330051	-0.006821	-3.043265
H	-0.194296	0.443370	-2.321959
H	1.249258	0.312013	-2.963781
O	0.462659	-2.390390	-2.683256
H	-0.242393	-2.745628	-2.034283
H	1.362679	-2.516448	-2.289618
O	2.623788	-1.129318	1.147687
H	2.702221	-1.693606	0.366518
H	0.347654	-1.292707	-2.875090
O	2.902730	-2.213735	-1.613513
H	3.138760	-1.332205	-1.978263
H	3.613968	-2.818707	-1.839763
O	-1.627339	-1.115359	0.617120
H	-2.461741	-0.738718	0.975361
H	-0.975226	-1.160361	1.347250
O	3.052072	0.368687	-2.408214
H	3.666528	0.772944	-3.025893
H	3.133940	0.851747	-1.544145
O	0.890811	2.425092	0.561675
H	0.599296	2.264843	1.473639
H	0.208415	2.024408	-0.013781
O	-0.910630	0.993442	-0.970461
H	-1.782501	1.452034	-1.061283
H	-1.109858	0.211411	-0.409649
O	-1.237250	-3.199606	-0.999393
H	-2.027120	-3.651872	-1.301895
H	-3.739956	1.450932	-0.114180
H	-1.508305	-2.489584	-0.373100
H	-4.012596	1.997870	-1.542760
H	1.266179	-1.107126	1.929439

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	H45	0.958627
O1	H43	0.971792
H2	O10	0.959293
H3	O12	0.960279
O4	H8	1.016878
O4	H5	0.960654
O6	H7	0.985099
O6	H9	0.960347
O10	H11	0.976869
O12	H13	0.997618
O14	H46	1.007763
O14	H15	0.961101
H16	O23	0.975155
O17	H19	0.976173
O17	H25	1.296956
O17	H18	0.998946
O20	H22	0.990393
O20	H25	1.120239
O20	H21	1.021987
O23	H24	0.966849
O26	H27	0.982776
O26	H28	0.960750
O29	H30	0.983068
O29	H31	0.979983
O32	H34	0.993310
O32	H33	0.960472
O35	H36	0.970742
O35	H37	0.978449
O38	H39	0.989300
O38	H40	0.982738
O41	H44	0.984807
O41	H42	0.959138

Total SCF energy

	Value	Units
Total Energy	-1144.68436512	Eh
Nuclear Repulsion	1460.66528477	Eh
Electronic Energy	-2605.34964989	Eh
One Electron Energy	-4474.18756035	Eh
Two Electron Energy	1868.83791046	Eh
Potential Energy	-2282.27835121	Eh
Kinetic Energy	1137.59398608	Eh
Virial Ratio	2.00623279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32330	0.11828	0.44158
y	0.29402	-0.73407	-0.44006
z	1.69029	-1.06173	0.62856
μ [Debye]			2.25021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68436512	Eh
Dispersion correction	-0.01988389	Eh
Final Single Point Energy	-1144.55958671	Eh
Nuclear Repulsion	1460.66528477	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.371786	1.994951	-0.829992
H	-2.888125	2.884825	3.034549
H	-4.595522	-0.027473	1.765145
O	3.134653	1.371175	0.023148
H	3.847605	1.951107	0.302792
O	0.007840	1.526913	3.127718
H	0.179363	0.567223	2.986436
H	2.260327	1.839966	0.245714
H	0.496432	1.786431	3.912653
O	-2.720042	1.950522	3.170969
H	-1.749780	1.845629	3.215504
O	-3.775439	0.332636	1.418878
H	-3.420212	0.954550	2.113301
O	0.405663	-1.043363	2.452490
H	0.452053	-1.718490	3.134932
H	2.922252	-0.247077	0.859728
O	0.330072	-0.006664	-3.043432
H	-0.194277	0.443489	-2.322335
H	1.249121	0.312555	-2.964313
O	0.463021	-2.389804	-2.683269
H	-0.242451	-2.744511	-2.034312
H	1.362833	-2.515862	-2.289045
O	2.622681	-1.129179	1.147857
H	2.701348	-1.693742	0.366896
H	0.348417	-1.293178	-2.875997
O	2.902510	-2.214250	-1.613839
H	3.139250	-1.332492	-1.977646
H	3.613410	-2.819478	-1.840196
O	-1.627757	-1.115263	0.616936
H	-2.462347	-0.738823	0.975019
H	-0.975940	-1.160228	1.347304
O	3.052301	0.368527	-2.408462
H	3.667423	0.771067	-3.026645
H	3.139228	0.848693	-1.543394
O	0.890297	2.426065	0.561994
H	0.600764	2.264527	1.474357
H	0.207197	2.025375	-0.012608
O	-0.910943	0.994383	-0.970412
H	-1.782998	1.452426	-1.061533
H	-1.109954	0.212231	-0.409843
O	-1.236350	-3.199150	-0.999499
H	-2.026237	-3.651272	-1.301920
H	-3.740810	1.450609	-0.114614
H	-1.507336	-2.489529	-0.372690
H	-4.013329	1.999617	-1.542266
H	1.265151	-1.107280	1.930364

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	H45	0.958610
O1	H43	0.971727
H2	O10	0.959054
H3	O12	0.960268
O4	H8	1.016733
O4	H5	0.960636
O6	H7	0.985082
O6	H9	0.960310
O10	H11	0.976931
O12	H13	0.997590
O14	H46	1.007681
O14	H15	0.961080
H16	O23	0.975123
O17	H19	0.976121
O17	H25	1.297493
O17	H18	0.998779
O20	H22	0.990437
O20	H25	1.119315
O20	H21	1.022083
O23	H24	0.966861
O26	H27	0.982801
O26	H28	0.960686
O29	H30	0.983093
O29	H31	0.979962
O32	H34	0.993206
O32	H33	0.960502
O35	H36	0.970737
O35	H37	0.978440
O38	H39	0.989235
O38	H40	0.982652
O41	H44	0.984827
O41	H42	0.959059

Total SCF energy

	Value	Units
Total Energy	-1144.68435651	Eh
Nuclear Repulsion	1460.62916302	Eh
Electronic Energy	-2605.31351953	Eh
One Electron Energy	-4474.11672970	Eh
Two Electron Energy	1868.80321017	Eh
Potential Energy	-2282.28055721	Eh
Kinetic Energy	1137.59620071	Eh
Virial Ratio	2.00623082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.33030	0.11763	0.44792
y	0.28587	-0.73459	-0.44873
z	1.68764	-1.06146	0.62618
μ [Debye]			2.26504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68435651	Eh
Dispersion correction	-0.01988187	Eh
Final Single Point Energy	-1144.55959686	Eh
Nuclear Repulsion	1460.62916302	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.373052	1.995770	-0.829124
H	-2.887811	2.883491	3.033541
H	-4.595731	-0.029144	1.766204
O	3.134442	1.371470	0.022195
H	3.847257	1.951403	0.302232
O	0.008747	1.527441	3.128925
H	0.180367	0.567800	2.986882
H	2.259927	1.839971	0.244713
H	0.497745	1.786773	3.913741
O	-2.718859	1.948910	3.170132
H	-1.748587	1.844638	3.213417
O	-3.776018	0.330916	1.419018
H	-3.420204	0.953413	2.112630
O	0.404888	-1.043335	2.453777
H	0.450642	-1.718357	3.136379
H	2.918860	-0.246144	0.859620
O	0.330356	-0.005642	-3.044169
H	-0.194430	0.444267	-2.323395
H	1.249242	0.313629	-2.964639
O	0.463713	-2.389769	-2.683119
H	-0.242380	-2.744065	-2.034341
H	1.363345	-2.515017	-2.287760
O	2.621845	-1.128946	1.148205
H	2.698202	-1.692594	0.366525
H	0.348838	-1.293814	-2.876234
O	2.903093	-2.215936	-1.613605
H	3.138703	-1.333572	-1.977031
H	3.613846	-2.820851	-1.841576
O	-1.628059	-1.115186	0.616618
H	-2.462615	-0.739229	0.975365
H	-0.976138	-1.160679	1.346848
O	3.054152	0.367315	-2.409384
H	3.669821	0.769692	-3.027022
H	3.140815	0.847032	-1.544114
O	0.890170	2.427079	0.562198
H	0.600596	2.265062	1.474387
H	0.207391	2.026304	-0.012750
O	-0.911425	0.995834	-0.970404
H	-1.783734	1.453225	-1.061332
H	-1.109742	0.213369	-0.410056
O	-1.235209	-3.198873	-0.999569
H	-2.025416	-3.650717	-1.302101
H	-3.742120	1.450730	-0.114350
H	-1.505793	-2.489451	-0.372136
H	-4.014776	2.001524	-1.541266
H	1.264675	-1.107355	1.932347

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	H45	0.958639
O1	H43	0.971690
H2	O10	0.959502
H3	O12	0.960266
O4	H8	1.016752
O4	H5	0.960650
O6	H7	0.985160
O6	H9	0.960369
O10	H11	0.976818
O12	H13	0.997599
O14	H46	1.007582
O14	H15	0.961090
H16	O23	0.975110
O17	H19	0.976018
O17	H25	1.299204
O17	H18	0.998666
O20	H22	0.990623
O20	H25	1.118752
O20	H21	1.022255
O23	H24	0.966723
O26	H27	0.982933
O26	H28	0.960762
O29	H30	0.983121
O29	H31	0.979952
O32	H34	0.993142
O32	H33	0.960433
O35	H36	0.970665
O35	H37	0.978454
O38	H39	0.989140
O38	H40	0.982635
O41	H44	0.984971
O41	H42	0.959227

Total SCF energy

	Value	Units
Total Energy	-1144.68433096	Eh
Nuclear Repulsion	1460.47472935	Eh
Electronic Energy	-2605.15906031	Eh
One Electron Energy	-4473.80133622	Eh
Two Electron Energy	1868.64227590	Eh
Potential Energy	-2282.27783276	Eh
Kinetic Energy	1137.59350180	Eh
Virial Ratio	2.00623318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32505	0.11902	0.44407
y	0.28701	-0.73760	-0.45058
z	1.68609	-1.06172	0.62438
μ [Debye]			2.25930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68433096	Eh
Dispersion correction	-0.01987926	Eh
Final Single Point Energy	-1144.55960298	Eh
Nuclear Repulsion	1460.47472935	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.375620	1.997322	-0.827144
H	-2.886142	2.880843	3.030492
H	-4.595838	-0.033082	1.767900
O	3.133309	1.371673	0.020434
H	3.846478	1.950708	0.301495
O	0.011042	1.528589	3.129992
H	0.180725	0.568389	2.989190
H	2.259212	1.840844	0.242688
H	0.499228	1.787923	3.915383
O	-2.716397	1.946188	3.167710
H	-1.746104	1.842702	3.212025
O	-3.777017	0.327659	1.419301
H	-3.419387	0.949001	2.112978
O	0.402946	-1.043002	2.456620
H	0.448690	-1.717903	3.139357
H	2.915974	-0.245469	0.858797
O	0.330732	-0.003842	-3.045463
H	-0.193496	0.446939	-2.325323
H	1.249556	0.315328	-2.967140
O	0.464809	-2.389436	-2.683013
H	-0.240994	-2.743871	-2.033326
H	1.365123	-2.514105	-2.288208
O	2.618876	-1.127865	1.148447
H	2.696317	-1.692805	0.367930
H	0.349235	-1.295280	-2.875963
O	2.902422	-2.217443	-1.613708
H	3.139490	-1.335532	-1.977492
H	3.612234	-2.823818	-1.841188
O	-1.628345	-1.115413	0.616443
H	-2.463942	-0.740396	0.974089
H	-0.977759	-1.160321	1.347782
O	3.057548	0.364625	-2.410563
H	3.674559	0.765688	-3.027664
H	3.142812	0.845496	-1.545979
O	0.889731	2.429140	0.561929
H	0.601208	2.267239	1.474378
H	0.206225	2.028726	-0.012406
O	-0.912543	0.998287	-0.970214
H	-1.784780	1.455616	-1.060562
H	-1.110565	0.215343	-0.410667
O	-1.232724	-3.197782	-0.999311
H	-2.022747	-3.649876	-1.302392
H	-3.745012	1.450437	-0.114073
H	-1.504058	-2.487709	-0.372656
H	-4.017559	2.005817	-1.539108
H	1.262126	-1.107191	1.934629

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	H45	0.958671
O1	H43	0.971599
H2	O10	0.959803
H3	O12	0.960272
O4	H8	1.016643
O4	H5	0.960670
O6	H7	0.985191
O6	H9	0.960426
O10	H11	0.976802
O12	H13	0.997573
O14	H46	1.007365
O14	H15	0.961100
H16	O23	0.975083
O17	H19	0.975829
O17	H25	1.302645
O17	H18	0.998309
O20	H22	0.990948
O20	H25	1.117034
O20	H21	1.022680
O23	H24	0.966624
O26	H27	0.983009
O26	H28	0.960870
O29	H30	0.983245
O29	H31	0.979865
O32	H34	0.992982
O32	H33	0.960400
O35	H36	0.970577
O35	H37	0.978454
O38	H39	0.988994
O38	H40	0.982500
O41	H44	0.985151
O41	H42	0.959366

Total SCF energy

	Value	Units
Total Energy	-1144.68429075	Eh
Nuclear Repulsion	1460.31975738	Eh
Electronic Energy	-2605.00404813	Eh
One Electron Energy	-4473.49934619	Eh
Two Electron Energy	1868.49529806	Eh
Potential Energy	-2282.27571181	Eh
Kinetic Energy	1137.59142106	Eh
Virial Ratio	2.00623499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32509	0.12080	0.44589
y	0.28281	-0.74342	-0.46061
z	1.68669	-1.06207	0.62462
μ [Debye]			2.27506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68429075	Eh
Dispersion correction	-0.01987363	Eh
Final Single Point Energy	-1144.55961295	Eh
Nuclear Repulsion	1460.31975738	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.381333	2.000840	-0.822042
H	-2.882859	2.873986	3.023749
H	-4.595754	-0.042165	1.772551
O	3.130693	1.371616	0.017113
H	3.844698	1.948644	0.300106
O	0.014820	1.530633	3.132275
H	0.185601	0.570539	2.992663
H	2.257823	1.842885	0.238455
H	0.501290	1.791517	3.918182
O	-2.711952	1.940011	3.162538
H	-1.741406	1.838510	3.209826
O	-3.778543	0.318687	1.420298
H	-3.419516	0.943208	2.110376
O	0.398198	-1.042286	2.462515
H	0.444205	-1.716730	3.145658
H	2.910292	-0.244277	0.857426
O	0.331110	-0.000428	-3.048491
H	-0.192491	0.450741	-2.329482
H	1.249455	0.319097	-2.972022
O	0.467231	-2.388266	-2.682725
H	-0.239745	-2.740392	-2.031396
H	1.368232	-2.511419	-2.287271
O	2.612248	-1.125661	1.149187
H	2.692099	-1.693490	0.371101
H	0.351713	-1.299749	-2.878876
O	2.900382	-2.220337	-1.615298
H	3.142535	-1.338925	-1.977365
H	3.608239	-2.829730	-1.840765
O	-1.628650	-1.116212	0.615177
H	-2.466348	-0.743530	0.970967
H	-0.980629	-1.160196	1.348642
O	3.064948	0.358436	-2.412652
H	3.685322	0.756147	-3.028605
H	3.147619	0.841777	-1.549513
O	0.889045	2.433777	0.560919
H	0.603480	2.271224	1.474118
H	0.203759	2.034104	-0.011773
O	-0.914998	1.003985	-0.969828
H	-1.787463	1.460361	-1.059205
H	-1.111486	0.221036	-0.410406
O	-1.227159	-3.195165	-0.999160
H	-2.016722	-3.647556	-1.302864
H	-3.751364	1.450643	-0.112086
H	-1.499286	-2.485737	-0.371532
H	-4.023911	2.015081	-1.533346
H	1.256157	-1.106858	1.939289

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	H45	0.958678
O1	H43	0.971430
H2	O10	0.959573
H3	O12	0.960276
O4	H8	1.016361
O4	H5	0.960651
O6	H7	0.985108
O6	H9	0.960397
O10	H11	0.976984
O12	H13	0.997564
O14	H46	1.006990
O14	H15	0.961080
H16	O23	0.975086
O17	H19	0.975347
O17	H25	1.310507
O17	H18	0.997339
O20	H22	0.991642
O20	H25	1.112065
O20	H21	1.023737
O23	H24	0.966553
O26	H27	0.983167
O26	H28	0.960862
O29	H30	0.983472
O29	H31	0.979713
O32	H34	0.992704
O32	H33	0.960435
O35	H36	0.970517
O35	H37	0.978433
O38	H39	0.988667
O38	H40	0.982125
O41	H44	0.985524
O41	H42	0.959324

Total SCF energy

	Value	Units
Total Energy	-1144.68419038	Eh
Nuclear Repulsion	1460.05069379	Eh
Electronic Energy	-2604.73488418	Eh
One Electron Energy	-4472.97382904	Eh
Two Electron Energy	1868.23894487	Eh
Potential Energy	-2282.27596913	Eh
Kinetic Energy	1137.59177875	Eh
Virial Ratio	2.00623458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.33203	0.12269	0.45472
y	0.28044	-0.75868	-0.47824
z	1.69084	-1.06265	0.62820
μ [Debye]			2.31584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68419038	Eh
Dispersion correction	-0.01986286	Eh
Final Single Point Energy	-1144.55962779	Eh
Nuclear Repulsion	1460.05069379	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.382299	2.001998	-0.820508
H	-2.882827	2.873408	3.020994
H	-4.595371	-0.044208	1.772618
O	3.131148	1.370987	0.017288
H	3.845090	1.948125	0.300062
O	0.015137	1.531308	3.131581
H	0.183704	0.570676	2.993022
H	2.258395	1.841919	0.239938
H	0.501154	1.791670	3.917845
O	-2.712000	1.940117	3.161866
H	-1.741275	1.838980	3.208958
O	-3.778801	0.317992	1.420297
H	-3.418278	0.939069	2.112653
O	0.398160	-1.041927	2.462629
H	0.443745	-1.716152	3.146004
H	2.909264	-0.244080	0.857523
O	0.330546	-0.000081	-3.049133
H	-0.192214	0.452247	-2.330599
H	1.249016	0.318843	-2.973286
O	0.467543	-2.387949	-2.682277
H	-0.238484	-2.741488	-2.030210
H	1.369353	-2.510178	-2.287916
O	2.612242	-1.125791	1.149487
H	2.690458	-1.693158	0.370930
H	0.350266	-1.300983	-2.876054
O	2.899995	-2.220489	-1.615445
H	3.141609	-1.339226	-1.978417
H	3.607514	-2.829855	-1.841480
O	-1.628571	-1.116251	0.615114
H	-2.466177	-0.743565	0.971183
H	-0.980378	-1.160222	1.348445
O	3.066761	0.357100	-2.412227
H	3.687499	0.755088	-3.027642
H	3.146958	0.841748	-1.549537
O	0.889689	2.434091	0.560036
H	0.603312	2.271742	1.473036
H	0.204578	2.034634	-0.013038
O	-0.915455	1.005017	-0.969520
H	-1.788046	1.461067	-1.058689
H	-1.111790	0.221384	-0.411115
O	-1.226520	-3.194247	-0.999102
H	-2.015643	-3.646958	-1.303020
H	-3.752132	1.450498	-0.111528
H	-1.499151	-2.484133	-0.372312
H	-4.024549	2.016566	-1.532008
H	1.256407	-1.106959	1.939976

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	H45	0.958608
O1	H43	0.971381
H2	O10	0.959197
H3	O12	0.960263
O4	H8	1.016390
O4	H5	0.960605
O6	H7	0.985103
O6	H9	0.960319
O10	H11	0.977115
O12	H13	0.997532
O14	H46	1.006967
O14	H15	0.961072
H16	O23	0.975130
O17	H19	0.975219
O17	H25	1.312513
O17	H18	0.997081
O20	H22	0.991828
O20	H25	1.110315
O20	H21	1.024039
O23	H24	0.966527
O26	H27	0.983235
O26	H28	0.960730
O29	H30	0.983496
O29	H31	0.979725
O32	H34	0.992748
O32	H33	0.960440
O35	H36	0.970535
O35	H37	0.978446
O38	H39	0.988609
O38	H40	0.982061
O41	H44	0.985624
O41	H42	0.959181

Total SCF energy

	Value	Units
Total Energy	-1144.68418582	Eh
Nuclear Repulsion	1460.04943936	Eh
Electronic Energy	-2604.73362518	Eh
One Electron Energy	-4472.96376492	Eh
Two Electron Energy	1868.23013974	Eh
Potential Energy	-2282.27842534	Eh
Kinetic Energy	1137.59423952	Eh
Virial Ratio	2.00623240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32813	0.12375	0.45188
y	0.27473	-0.76160	-0.48688
z	1.69018	-1.06256	0.62762
μ [Debye]			2.32285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68418582	Eh
Dispersion correction	-0.0198637	Eh
Final Single Point Energy	-1144.55963166	Eh
Nuclear Repulsion	1460.04943936	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF132_orca
O	-3.382299	2.001998	-0.820508
H	-2.882827	2.873408	3.020994
H	-4.595371	-0.044208	1.772618
O	3.131148	1.370987	0.017288
H	3.845090	1.948125	0.300062
O	0.015137	1.531308	3.131581
H	0.183704	0.570676	2.993022
H	2.258395	1.841919	0.239938
H	0.501154	1.791670	3.917845
O	-2.712000	1.940117	3.161866
H	-1.741275	1.838980	3.208958
O	-3.778801	0.317992	1.420297
H	-3.418278	0.939069	2.112653
O	0.398160	-1.041927	2.462629
H	0.443745	-1.716152	3.146004
H	2.909264	-0.244080	0.857523
O	0.330546	-0.000081	-3.049133
H	-0.192214	0.452247	-2.330599
H	1.249016	0.318843	-2.973286
O	0.467543	-2.387949	-2.682277
H	-0.238484	-2.741488	-2.030210
H	1.369353	-2.510178	-2.287916
O	2.612242	-1.125791	1.149487
H	2.690458	-1.693158	0.370930
H	0.350266	-1.300983	-2.876054
O	2.899995	-2.220489	-1.615445
H	3.141609	-1.339226	-1.978417
H	3.607514	-2.829855	-1.841480
O	-1.628571	-1.116251	0.615114
H	-2.466177	-0.743565	0.971183
H	-0.980378	-1.160222	1.348445
O	3.066761	0.357100	-2.412227
H	3.687499	0.755088	-3.027642
H	3.146958	0.841748	-1.549537
O	0.889689	2.434091	0.560036
H	0.603312	2.271742	1.473036
H	0.204578	2.034634	-0.013038
O	-0.915455	1.005017	-0.969520
H	-1.788046	1.461067	-1.058689
H	-1.111790	0.221384	-0.411115
O	-1.226520	-3.194247	-0.999102
H	-2.015643	-3.646958	-1.303020
H	-3.752132	1.450498	-0.111528
H	-1.499151	-2.484133	-0.372312
H	-4.024549	2.016566	-1.532008
H	1.256407	-1.106959	1.939976

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	H45	0.958608
O1	H43	0.971381
H2	O10	0.959197
H3	O12	0.960263
O4	H8	1.016390
O4	H5	0.960605
O6	H7	0.985103
O6	H9	0.960319
O10	H11	0.977115
O12	H13	0.997532
O14	H46	1.006967
O14	H15	0.961072
H16	O23	0.975130
O17	H19	0.975219
O17	H25	1.312513
O17	H18	0.997081
O20	H22	0.991828
O20	H25	1.110315
O20	H21	1.024039
O23	H24	0.966527
O26	H27	0.983235
O26	H28	0.960730
O29	H30	0.983496
O29	H31	0.979725
O32	H34	0.992748
O32	H33	0.960440
O35	H36	0.970535
O35	H37	0.978446
O38	H39	0.988609
O38	H40	0.982061
O41	H44	0.985624
O41	H42	0.959181

Total SCF energy

	Value	Units
Total Energy	-1144.68419387	Eh
Nuclear Repulsion	1460.04943936	Eh
Electronic Energy	-2604.73363324	Eh
One Electron Energy	-4472.96437257	Eh
Two Electron Energy	1868.23073933	Eh
Potential Energy	-2282.27895991	Eh
Kinetic Energy	1137.59476603	Eh
Virial Ratio	2.00623194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32813	0.12378	0.45191
y	0.27473	-0.76155	-0.48682
z	1.69018	-1.06256	0.62762
μ [Debye]			2.32281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68419387	Eh
Dispersion correction	-0.0198637	Eh
Final Single Point Energy	-1144.55963971	Eh
Nuclear Repulsion	1460.04943936	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF132_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497017
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 )

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