/15H2O/14H2OH3O/gas CONF38

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.430464	-4.055649	-2.204592
H	-1.367451	3.593082	2.692480
H	-4.340041	-0.131629	0.214323
O	3.603843	0.395026	-0.614710
H	3.202253	1.238190	-0.911529
O	1.802734	-2.640163	1.369912
H	0.816705	-2.595007	1.524466
H	4.549199	0.458489	-0.769264
H	2.100866	-3.493655	1.691898
O	-1.060365	3.116904	1.917574
H	-0.118655	3.386260	1.764188
O	-3.609412	-0.052513	-0.399010
H	-3.280442	0.859436	-0.331736
O	-0.118496	0.496209	1.408801
H	0.840377	0.437431	1.671184
H	-1.253164	-2.423663	0.833511
O	-0.042943	-1.156215	-2.097854
H	-0.856151	-1.620402	-1.663001
H	-0.121803	-0.187856	-1.867063
O	2.079384	-1.900132	-1.158937
H	2.014167	-2.271835	-0.240452
H	2.707058	-1.155735	-1.104677
O	-0.757760	-2.253284	1.649847
H	-0.748035	-1.286378	1.733010
H	0.896302	-1.521725	-1.686370
O	2.435909	0.175588	1.956402
H	2.445676	-0.776242	2.133776
H	2.961856	0.272265	1.143926
O	1.525594	3.529895	1.514025
H	1.831939	3.349237	0.609386
H	2.074162	2.990785	2.090847
O	-0.167562	1.262349	-1.094535
H	-0.133534	0.950650	-0.142036
H	-0.997230	1.776635	-1.129768
O	2.126925	2.621399	-1.112181
H	2.257585	3.232249	-1.842543
H	1.244688	2.194739	-1.237048
O	-2.487338	2.541526	-0.306113
H	-2.078196	2.856945	0.530921
H	-2.975458	3.277270	-0.683801
O	-2.034033	-2.135416	-0.913764
H	-2.533288	-2.846080	-1.372810
H	-3.311542	-4.235704	-3.139038
H	-2.663731	-1.392428	-0.738879
H	-3.685292	-4.885774	-1.796775
H	-0.508997	1.243013	1.890027

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	0.959037
O1	H45	0.959354
H2	O10	0.959962
H3	O12	0.957212
O4	H5	0.979950
O4	H8	0.960006
O6	H9	0.959691
O6	H7	0.999089
O10	H11	0.991412
O12	H13	0.971801
O14	H15	0.995860
O14	H46	0.970456
H16	O23	0.969979
O17	H25	1.088622
O17	H19	0.998600
O17	H18	1.032412
O20	H21	0.992991
O20	H22	0.975216
O23	H24	0.970525
O26	H28	0.972668
O26	H27	0.968265
O29	H30	0.972037
O29	H31	0.961400
O32	H34	0.976770
O32	H33	1.002780
O35	H36	0.961061
O35	H37	0.987913
O38	H39	0.983622
O38	H40	0.960327
O41	H42	0.982355
O41	H44	0.989513

Total SCF energy

	Value	Units
Total Energy	-1144.67675858	Eh
Nuclear Repulsion	1469.92159278	Eh
Electronic Energy	-2614.59835136	Eh
One Electron Energy	-4492.80495980	Eh
Two Electron Energy	1878.20660844	Eh
Potential Energy	-2282.25933222	Eh
Kinetic Energy	1137.58257364	Eh
Virial Ratio	2.00623619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62466	-0.13748	-0.76214
y	1.16524	-0.63866	0.52658
z	0.03574	-0.87649	-0.84075
μ [Debye]			3.17980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67675858	Eh
Dispersion correction	-0.02068996	Eh
Final Single Point Energy	-1144.55367925	Eh
Nuclear Repulsion	1469.92159278	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.431177	-4.055147	-2.203584
H	-1.367833	3.594133	2.692901
H	-4.341585	-0.134341	0.213759
O	3.604197	0.395137	-0.615852
H	3.202744	1.238191	-0.913863
O	1.802401	-2.641496	1.369568
H	0.816314	-2.595626	1.526182
H	4.550062	0.458224	-0.768714
H	2.101987	-3.494512	1.692239
O	-1.059808	3.118263	1.918063
H	-0.117489	3.386606	1.766485
O	-3.612660	-0.052702	-0.402709
H	-3.280370	0.857662	-0.328864
O	-0.119346	0.495933	1.409373
H	0.838765	0.435272	1.673668
H	-1.254269	-2.424356	0.834115
O	-0.042523	-1.155757	-2.097919
H	-0.857356	-1.619217	-1.665537
H	-0.120771	-0.187393	-1.866995
O	2.079544	-1.900556	-1.160610
H	2.015057	-2.272852	-0.242590
H	2.706842	-1.155782	-1.106488
O	-0.757031	-2.255482	1.649675
H	-0.748633	-1.288548	1.734142
H	0.895730	-1.522034	-1.684523
O	2.436141	0.175758	1.956384
H	2.445584	-0.776092	2.133225
H	2.961450	0.272910	1.143612
O	1.525158	3.531913	1.514232
H	1.831606	3.348823	0.610332
H	2.076176	2.998151	2.093029
O	-0.166237	1.262843	-1.093859
H	-0.134042	0.949737	-0.141689
H	-0.995949	1.777112	-1.129669
O	2.128176	2.619809	-1.112989
H	2.259298	3.231868	-1.841767
H	1.244853	2.195446	-1.237440
O	-2.488981	2.541859	-0.306603
H	-2.076802	2.859422	0.528249
H	-2.975431	3.277592	-0.685510
O	-2.034597	-2.134593	-0.915966
H	-2.534523	-2.845727	-1.374029
H	-3.312371	-4.235481	-3.138168
H	-2.664959	-1.393214	-0.736564
H	-3.682028	-4.886371	-1.795748
H	-0.509490	1.242653	1.891046

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	0.959209
O1	H45	0.959265
H2	O10	0.960055
H3	O12	0.958138
O4	H5	0.980161
O4	H8	0.960212
O6	H9	0.959950
O6	H7	0.999500
O10	H11	0.991438
O12	H13	0.971922
O14	H15	0.995745
O14	H46	0.970470
H16	O23	0.970001
O17	H25	1.088749
O17	H19	0.998588
O17	H18	1.032329
O20	H21	0.992735
O20	H22	0.975254
O23	H24	0.970653
O26	H28	0.972618
O26	H27	0.968184
O29	H30	0.971837
O29	H31	0.961004
O32	H34	0.976820
O32	H33	1.002846
O35	H36	0.960691
O35	H37	0.987842
O38	H39	0.983725
O38	H40	0.959952
O41	H42	0.982578
O41	H44	0.989537

Total SCF energy

	Value	Units
Total Energy	-1144.67666310	Eh
Nuclear Repulsion	1469.60022368	Eh
Electronic Energy	-2614.27688678	Eh
One Electron Energy	-4492.16666305	Eh
Two Electron Energy	1877.88977627	Eh
Potential Energy	-2282.25683349	Eh
Kinetic Energy	1137.58017039	Eh
Virial Ratio	2.00623824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61767	-0.13859	-0.75625
y	1.16454	-0.63941	0.52514
z	0.05523	-0.88136	-0.82613
μ [Debye]			3.14421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6766631	Eh
Dispersion correction	-0.02067803	Eh
Final Single Point Energy	-1144.55369312	Eh
Nuclear Repulsion	1469.60022368	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.433056	-4.053844	-2.200348
H	-1.367192	3.598475	2.693300
H	-4.346231	-0.139007	0.214176
O	3.604700	0.395120	-0.618225
H	3.203503	1.238612	-0.916884
O	1.801490	-2.642931	1.370596
H	0.813871	-2.601131	1.523276
H	4.551389	0.457456	-0.767941
H	2.105267	-3.494913	1.693097
O	-1.057774	3.121370	1.919640
H	-0.115092	3.389115	1.768657
O	-3.619891	-0.053822	-0.406865
H	-3.286719	0.855990	-0.328253
O	-0.122256	0.494434	1.411771
H	0.836239	0.435410	1.673913
H	-1.254336	-2.427738	0.835118
O	-0.042565	-1.156165	-2.097153
H	-0.856166	-1.620418	-1.663692
H	-0.119568	-0.188001	-1.865416
O	2.080101	-1.901409	-1.163797
H	2.013939	-2.274302	-0.246744
H	2.707376	-1.156570	-1.108816
O	-0.756169	-2.261232	1.650658
H	-0.749959	-1.294266	1.736641
H	0.898630	-1.522413	-1.688882
O	2.435786	0.173857	1.956846
H	2.446140	-0.778395	2.130574
H	2.959673	0.274525	1.143659
O	1.524691	3.538729	1.515172
H	1.831450	3.349011	0.613139
H	2.081038	3.017204	2.099253
O	-0.163577	1.263226	-1.091690
H	-0.132753	0.950906	-0.139077
H	-0.993513	1.776906	-1.129311
O	2.130977	2.616958	-1.114057
H	2.262934	3.230548	-1.840715
H	1.247597	2.193042	-1.239294
O	-2.489947	2.542248	-0.306810
H	-2.078267	2.862245	0.527264
H	-2.975208	3.277154	-0.687680
O	-2.037473	-2.132404	-0.918664
H	-2.536532	-2.844649	-1.376972
H	-3.314959	-4.234027	-3.135346
H	-2.667817	-1.390300	-0.742921
H	-3.672541	-4.888416	-1.792451
H	-0.511425	1.241738	1.893314

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	0.959497
O1	H45	0.959293
H2	O10	0.960166
H3	O12	0.959436
O4	H5	0.980630
O4	H8	0.960479
O6	H9	0.960292
O6	H7	1.000225
O10	H11	0.991530
O12	H13	0.972081
O14	H46	0.970464
O14	H15	0.995447
H16	O23	0.970052
O17	H19	0.998485
O17	H25	1.089344
O17	H18	1.032166
O20	H21	0.992176
O20	H22	0.975337
O23	H24	0.970801
O26	H28	0.972556
O26	H27	0.968025
O29	H30	0.971472
O29	H31	0.960552
O32	H33	1.002978
O32	H34	0.976768
O35	H36	0.960176
O35	H37	0.987800
O38	H40	0.959493
O38	H39	0.983645
O41	H44	0.989413
O41	H42	0.983056

Total SCF energy

	Value	Units
Total Energy	-1144.67645627	Eh
Nuclear Repulsion	1468.87633565	Eh
Electronic Energy	-2613.55279192	Eh
One Electron Energy	-4490.73408906	Eh
Two Electron Energy	1877.18129714	Eh
Potential Energy	-2282.25167209	Eh
Kinetic Energy	1137.57521581	Eh
Virial Ratio	2.00624244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59677	-0.14471	-0.74148
y	1.16864	-0.64242	0.52622
z	0.05559	-0.88151	-0.82593
μ [Debye]			3.12223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67645627	Eh
Dispersion correction	-0.0206509	Eh
Final Single Point Energy	-1144.55369822	Eh
Nuclear Repulsion	1468.87633565	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.433398	-4.053551	-2.199158
H	-1.366461	3.600248	2.693149
H	-4.347941	-0.139376	0.213354
O	3.604616	0.394207	-0.619372
H	3.203731	1.238538	-0.916181
O	1.801521	-2.644573	1.369107
H	0.814562	-2.600853	1.525520
H	4.551277	0.456640	-0.768318
H	2.105542	-3.495672	1.693121
O	-1.057188	3.122165	1.920125
H	-0.114913	3.390678	1.767827
O	-3.621939	-0.054594	-0.407358
H	-3.290726	0.855990	-0.331503
O	-0.123097	0.494295	1.412616
H	0.835217	0.434915	1.675125
H	-1.253410	-2.429165	0.834070
O	-0.042259	-1.155913	-2.097040
H	-0.858035	-1.618794	-1.666009
H	-0.118759	-0.187764	-1.865591
O	2.080579	-1.901823	-1.165070
H	2.016018	-2.275117	-0.248223
H	2.707691	-1.156757	-1.110530
O	-0.756090	-2.263300	1.650191
H	-0.750034	-1.296472	1.737054
H	0.897585	-1.523172	-1.685900
O	2.435279	0.172789	1.956451
H	2.444784	-0.779755	2.128907
H	2.958993	0.273927	1.143315
O	1.524824	3.542319	1.515141
H	1.832374	3.350515	0.613835
H	2.082509	3.024398	2.101410
O	-0.162871	1.263276	-1.090941
H	-0.132535	0.951015	-0.138317
H	-0.992972	1.776454	-1.129212
O	2.132284	2.616421	-1.113741
H	2.264097	3.229844	-1.840807
H	1.248720	2.192470	-1.238157
O	-2.489293	2.541973	-0.306610
H	-2.079884	2.861251	0.528585
H	-2.975028	3.276840	-0.687500
O	-2.037678	-2.131901	-0.919270
H	-2.536956	-2.844293	-1.377142
H	-3.316526	-4.232990	-3.134401
H	-2.668233	-1.389920	-0.743575
H	-3.668292	-4.889409	-1.790949
H	-0.511890	1.241825	1.894068

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	0.959446
O1	H45	0.959410
H2	O10	0.960093
H3	O12	0.958932
O4	H5	0.980663
O4	H8	0.960338
O6	H9	0.960095
O6	H7	1.000232
O10	H11	0.991552
O12	H13	0.971915
O14	H46	0.970442
O14	H15	0.995391
H16	O23	0.969996
O17	H19	0.998365
O17	H25	1.089597
O17	H18	1.032249
O20	H21	0.992031
O20	H22	0.975381
O23	H24	0.970741
O26	H28	0.972469
O26	H27	0.968076
O29	H30	0.971457
O29	H31	0.960711
O32	H33	1.002955
O32	H34	0.976670
O35	H36	0.960358
O35	H37	0.987876
O38	H40	0.959711
O38	H39	0.983415
O41	H44	0.989446
O41	H42	0.983071

Total SCF energy

	Value	Units
Total Energy	-1144.67640643	Eh
Nuclear Repulsion	1468.67671809	Eh
Electronic Energy	-2613.35312452	Eh
One Electron Energy	-4490.33994130	Eh
Two Electron Energy	1876.98681678	Eh
Potential Energy	-2282.25262983	Eh
Kinetic Energy	1137.57622340	Eh
Virial Ratio	2.00624150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59743	-0.14559	-0.74302
y	1.17452	-0.64441	0.53012
z	0.06071	-0.88276	-0.82205
μ [Debye]			3.12225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67640643	Eh
Dispersion correction	-0.02064272	Eh
Final Single Point Energy	-1144.55370418	Eh
Nuclear Repulsion	1468.67671809	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.433238	-4.053594	-2.197783
H	-1.366094	3.601274	2.692819
H	-4.350177	-0.139503	0.210014
O	3.604405	0.392120	-0.619882
H	3.203087	1.236511	-0.915515
O	1.802526	-2.645280	1.367286
H	0.815723	-2.602347	1.522297
H	4.550459	0.455169	-0.770083
H	2.105939	-3.495650	1.692453
O	-1.057279	3.122705	1.920129
H	-0.115653	3.392706	1.766707
O	-3.625646	-0.054962	-0.410388
H	-3.293242	0.854792	-0.333829
O	-0.123154	0.494931	1.414072
H	0.834718	0.434374	1.677879
H	-1.253349	-2.429998	0.832996
O	-0.042043	-1.155321	-2.096950
H	-0.857967	-1.617847	-1.665401
H	-0.118165	-0.187523	-1.864694
O	2.081227	-1.902095	-1.165969
H	2.016615	-2.275690	-0.249177
H	2.708520	-1.157134	-1.110771
O	-0.756182	-2.264509	1.649208
H	-0.750254	-1.298072	1.737892
H	0.898499	-1.523420	-1.686863
O	2.434389	0.169988	1.955703
H	2.441830	-0.783164	2.125870
H	2.958625	0.271310	1.143120
O	1.525226	3.548849	1.514237
H	1.834308	3.355839	0.613613
H	2.083260	3.032995	2.102472
O	-0.162604	1.263412	-1.089475
H	-0.133539	0.949609	-0.137465
H	-0.992416	1.776825	-1.127758
O	2.134002	2.616242	-1.111608
H	2.265518	3.228103	-1.840737
H	1.249636	2.192937	-1.233797
O	-2.490025	2.541188	-0.306394
H	-2.079463	2.859456	0.528263
H	-2.974870	3.277330	-0.687231
O	-2.037609	-2.131375	-0.919035
H	-2.537323	-2.843400	-1.376609
H	-3.319116	-4.231445	-3.133453
H	-2.669044	-1.390630	-0.740634
H	-3.662647	-4.890655	-1.788694
H	-0.511616	1.242767	1.895272

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	0.959236
O1	H45	0.959507
H2	O10	0.959919
H3	O12	0.957596
O4	H5	0.980536
O4	H8	0.959976
O6	H9	0.959647
O6	H7	0.999826
O10	H11	0.991513
O12	H13	0.971600
O14	H46	0.970420
O14	H15	0.995379
H16	O23	0.969930
O17	H19	0.998184
O17	H25	1.090086
O17	H18	1.032423
O20	H21	0.992097
O20	H22	0.975454
O23	H24	0.970516
O26	H28	0.972307
O26	H27	0.968251
O29	H30	0.971549
O29	H31	0.961003
O32	H33	1.002816
O32	H34	0.976548
O35	H36	0.960885
O35	H37	0.988039
O38	H40	0.960217
O38	H39	0.983111
O41	H44	0.989566
O41	H42	0.982887

Total SCF energy

	Value	Units
Total Energy	-1144.67640144	Eh
Nuclear Repulsion	1468.49010254	Eh
Electronic Energy	-2613.16650398	Eh
One Electron Energy	-4489.96144111	Eh
Two Electron Energy	1876.79493713	Eh
Potential Energy	-2282.25686197	Eh
Kinetic Energy	1137.58046053	Eh
Virial Ratio	2.00623775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59413	-0.14518	-0.73931
y	1.17322	-0.64584	0.52739
z	0.06561	-0.88342	-0.81781
μ [Debye]			3.10633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67640144	Eh
Dispersion correction	-0.02063643	Eh
Final Single Point Energy	-1144.55370894	Eh
Nuclear Repulsion	1468.49010254	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.433264	-4.053663	-2.195424
H	-1.366468	3.602200	2.692300
H	-4.353515	-0.140728	0.207316
O	3.604012	0.389877	-0.620600
H	3.202864	1.234965	-0.914579
O	1.803273	-2.646911	1.364556
H	0.817074	-2.603269	1.521768
H	4.550026	0.453013	-0.771326
H	2.106942	-3.496572	1.691563
O	-1.057133	3.123474	1.919870
H	-0.116113	3.395089	1.766512
O	-3.629641	-0.055223	-0.413941
H	-3.295315	0.853537	-0.334640
O	-0.123637	0.494920	1.416322
H	0.834874	0.434898	1.678114
H	-1.253578	-2.430271	0.831663
O	-0.041845	-1.155109	-2.096493
H	-0.857747	-1.617359	-1.664588
H	-0.117665	-0.187426	-1.863867
O	2.081819	-1.902581	-1.167887
H	2.017691	-2.277136	-0.251419
H	2.708605	-1.157105	-1.111877
O	-0.756005	-2.266214	1.647900
H	-0.751001	-1.300124	1.739487
H	0.899094	-1.523668	-1.686936
O	2.433448	0.165757	1.956015
H	2.440198	-0.788149	2.122383
H	2.958230	0.269587	1.144103
O	1.525125	3.556408	1.513149
H	1.835267	3.361118	0.613387
H	2.084124	3.043955	2.103331
O	-0.162128	1.263332	-1.087254
H	-0.132602	0.950428	-0.135006
H	-0.991872	1.776887	-1.125703
O	2.134898	2.615826	-1.109275
H	2.266951	3.225552	-1.840051
H	1.250757	2.192113	-1.231479
O	-2.490979	2.540711	-0.306565
H	-2.079924	2.858766	0.527894
H	-2.974562	3.277485	-0.687577
O	-2.037922	-2.130206	-0.918602
H	-2.536726	-2.842641	-1.376587
H	-3.322641	-4.229290	-3.131955
H	-2.670044	-1.389466	-0.742855
H	-3.655948	-4.892450	-1.786224
H	-0.511193	1.243440	1.897200

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	0.959256
O1	H45	0.959477
H2	O10	0.959956
H3	O12	0.957739
O4	H5	0.980570
O4	H8	0.960024
O6	H9	0.959725
O6	H7	0.999604
O10	H11	0.991369
O12	H13	0.971549
O14	H46	0.970425
O14	H15	0.995430
H16	O23	0.969916
O17	H19	0.998135
O17	H25	1.090385
O17	H18	1.032431
O20	H21	0.992128
O20	H22	0.975568
O23	H24	0.970434
O26	H28	0.972305
O26	H27	0.968329
O29	H30	0.971544
O29	H31	0.960938
O32	H33	1.002775
O32	H34	0.976572
O35	H36	0.960852
O35	H37	0.988014
O38	H40	0.960135
O38	H39	0.983080
O41	H44	0.989526
O41	H42	0.982914

Total SCF energy

	Value	Units
Total Energy	-1144.67638640	Eh
Nuclear Repulsion	1468.24891574	Eh
Electronic Energy	-2612.92530214	Eh
One Electron Energy	-4489.47927646	Eh
Two Electron Energy	1876.55397433	Eh
Potential Energy	-2282.25698883	Eh
Kinetic Energy	1137.58060243	Eh
Virial Ratio	2.00623761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58402	-0.14639	-0.73040
y	1.17802	-0.64882	0.52920
z	0.06912	-0.88347	-0.81435
μ [Debye]			3.08879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6763864	Eh
Dispersion correction	-0.02062781	Eh
Final Single Point Energy	-1144.55371298	Eh
Nuclear Repulsion	1468.24891574	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.432693	-4.053884	-2.191021
H	-1.367227	3.604356	2.691535
H	-4.359688	-0.142301	0.201907
O	3.603526	0.386145	-0.622218
H	3.203188	1.232642	-0.913517
O	1.804273	-2.649379	1.361280
H	0.817665	-2.607780	1.515547
H	4.549773	0.448721	-0.773476
H	2.108783	-3.498752	1.689304
O	-1.056917	3.124825	1.919806
H	-0.117564	3.400373	1.764847
O	-3.634581	-0.055945	-0.419180
H	-3.300613	0.852904	-0.339454
O	-0.123428	0.495852	1.420193
H	0.834869	0.432106	1.682460
H	-1.254583	-2.429573	0.830569
O	-0.041203	-1.154268	-2.095735
H	-0.857364	-1.616147	-1.664161
H	-0.116428	-0.186808	-1.862102
O	2.082551	-1.903682	-1.171022
H	2.019035	-2.279782	-0.255096
H	2.708602	-1.157394	-1.113848
O	-0.755570	-2.268597	1.646659
H	-0.750757	-1.302971	1.742143
H	0.900139	-1.523899	-1.686861
O	2.432677	0.158682	1.956665
H	2.437731	-0.796328	2.117242
H	2.957938	0.265973	1.145587
O	1.523914	3.569415	1.511115
H	1.835029	3.369786	0.612650
H	2.085731	3.063962	2.104289
O	-0.160485	1.263759	-1.083302
H	-0.132377	0.950199	-0.131167
H	-0.991002	1.776181	-1.123239
O	2.136575	2.615065	-1.105720
H	2.269166	3.221798	-1.838461
H	1.251987	2.192290	-1.227153
O	-2.490896	2.539828	-0.306710
H	-2.082407	2.858108	0.528973
H	-2.973899	3.276245	-0.688251
O	-2.037837	-2.128377	-0.917874
H	-2.535704	-2.841772	-1.375713
H	-3.328368	-4.225826	-3.129106
H	-2.670984	-1.387866	-0.745104
H	-3.645713	-4.895319	-1.782416
H	-0.509034	1.245236	1.901268

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	0.959401
O1	H45	0.959348
H2	O10	0.960108
H3	O12	0.958638
O4	H5	0.980654
O4	H8	0.960301
O6	H9	0.960084
O6	H7	0.999462
O10	H11	0.991122
O12	H13	0.971544
O14	H46	0.970413
O14	H15	0.995581
H16	O23	0.970016
O17	H25	1.090839
O17	H19	0.998109
O17	H18	1.032331
O20	H21	0.992172
O20	H22	0.975784
O23	H24	0.970347
O26	H28	0.972244
O26	H27	0.968429
O29	H30	0.971537
O29	H31	0.960717
O32	H33	1.002831
O32	H34	0.976693
O35	H36	0.960528
O35	H37	0.987917
O38	H40	0.959779
O38	H39	0.983123
O41	H44	0.989485
O41	H42	0.983067

Total SCF energy

	Value	Units
Total Energy	-1144.67636459	Eh
Nuclear Repulsion	1467.86615111	Eh
Electronic Energy	-2612.54251570	Eh
One Electron Energy	-4488.72550573	Eh
Two Electron Energy	1876.18299004	Eh
Potential Energy	-2282.25542530	Eh
Kinetic Energy	1137.57906071	Eh
Virial Ratio	2.00623895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58371	-0.14610	-0.72981
y	1.18048	-0.65188	0.52860
z	0.06617	-0.88194	-0.81577
μ [Debye]			3.08965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67636459	Eh
Dispersion correction	-0.02061163	Eh
Final Single Point Energy	-1144.5537164	Eh
Nuclear Repulsion	1467.86615111	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF38_orca
O	-3.432693	-4.053884	-2.191021
H	-1.367227	3.604356	2.691535
H	-4.359688	-0.142301	0.201907
O	3.603526	0.386145	-0.622218
H	3.203188	1.232642	-0.913517
O	1.804273	-2.649379	1.361280
H	0.817665	-2.607780	1.515547
H	4.549773	0.448721	-0.773476
H	2.108783	-3.498752	1.689304
O	-1.056917	3.124825	1.919806
H	-0.117564	3.400373	1.764847
O	-3.634581	-0.055945	-0.419180
H	-3.300613	0.852904	-0.339454
O	-0.123428	0.495852	1.420193
H	0.834869	0.432106	1.682460
H	-1.254583	-2.429573	0.830569
O	-0.041203	-1.154268	-2.095735
H	-0.857364	-1.616147	-1.664161
H	-0.116428	-0.186808	-1.862102
O	2.082551	-1.903682	-1.171022
H	2.019035	-2.279782	-0.255096
H	2.708602	-1.157394	-1.113848
O	-0.755570	-2.268597	1.646659
H	-0.750757	-1.302971	1.742143
H	0.900139	-1.523899	-1.686861
O	2.432677	0.158682	1.956665
H	2.437731	-0.796328	2.117242
H	2.957938	0.265973	1.145587
O	1.523914	3.569415	1.511115
H	1.835029	3.369786	0.612650
H	2.085731	3.063962	2.104289
O	-0.160485	1.263759	-1.083302
H	-0.132377	0.950199	-0.131167
H	-0.991002	1.776181	-1.123239
O	2.136575	2.615065	-1.105720
H	2.269166	3.221798	-1.838461
H	1.251987	2.192290	-1.227153
O	-2.490896	2.539828	-0.306710
H	-2.082407	2.858108	0.528973
H	-2.973899	3.276245	-0.688251
O	-2.037837	-2.128377	-0.917874
H	-2.535704	-2.841772	-1.375713
H	-3.328368	-4.225826	-3.129106
H	-2.670984	-1.387866	-0.745104
H	-3.645713	-4.895319	-1.782416
H	-0.509034	1.245236	1.901268

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	0.959401
O1	H45	0.959348
H2	O10	0.960108
H3	O12	0.958638
O4	H5	0.980654
O4	H8	0.960301
O6	H9	0.960084
O6	H7	0.999462
O10	H11	0.991122
O12	H13	0.971544
O14	H46	0.970413
O14	H15	0.995581
H16	O23	0.970016
O17	H25	1.090839
O17	H19	0.998109
O17	H18	1.032331
O20	H21	0.992172
O20	H22	0.975784
O23	H24	0.970347
O26	H28	0.972244
O26	H27	0.968429
O29	H30	0.971537
O29	H31	0.960717
O32	H33	1.002831
O32	H34	0.976693
O35	H36	0.960528
O35	H37	0.987917
O38	H40	0.959779
O38	H39	0.983123
O41	H44	0.989485
O41	H42	0.983067

Total SCF energy

	Value	Units
Total Energy	-1144.67636155	Eh
Nuclear Repulsion	1467.86615111	Eh
Electronic Energy	-2612.54251265	Eh
One Electron Energy	-4488.72535131	Eh
Two Electron Energy	1876.18283865	Eh
Potential Energy	-2282.25523013	Eh
Kinetic Energy	1137.57886859	Eh
Virial Ratio	2.00623912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58371	-0.14611	-0.72981
y	1.18048	-0.65187	0.52861
z	0.06617	-0.88196	-0.81579
μ [Debye]			3.08970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67636155	Eh
Dispersion correction	-0.02061163	Eh
Final Single Point Energy	-1144.55371335	Eh
Nuclear Repulsion	1467.86615111	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497095
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