/15H2O/14H2OH3O/gas CONF80

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778442	0.719396	1.097808
H	0.329392	2.750920	4.299002
H	-1.636575	1.701795	-0.033952
O	1.094393	2.608304	1.129846
H	0.680008	2.699153	2.025116
O	-1.319033	0.131762	3.248382
H	-1.723631	-0.282313	4.015347
H	1.567484	3.445382	0.934713
H	-0.565563	-0.474533	2.955444
O	-0.135057	2.620610	3.470350
H	-0.585066	1.757374	3.531174
O	-0.947900	2.090657	-0.600030
H	-0.213799	2.354314	-0.001112
O	2.460563	4.886974	0.550110
H	2.420026	5.653787	1.125911
H	-1.142155	-2.231356	-0.062621
O	-0.133588	0.567744	-2.385961
H	0.625036	0.062581	-1.943041
H	-0.842195	-0.148259	-2.667431
O	2.246593	-2.781023	-3.110989
H	2.557507	-2.424072	-3.945182
H	2.313024	-2.065146	-2.458796
O	-0.223536	-2.559524	-0.012998
H	-0.182101	-3.267914	-0.673420
H	-0.517182	1.231495	-1.672254
O	2.439200	0.352272	1.113612
H	2.011707	1.250448	1.129101
H	3.355916	0.462453	1.376735
O	0.627633	-1.346055	2.472942
H	0.415231	-2.004168	1.795380
H	1.353415	-0.810177	2.107532
O	-1.753698	-1.251878	-2.925915
H	-2.338174	-1.357786	-2.157256
H	-1.273484	-2.104002	-3.004097
O	1.586888	-0.869893	-1.142639
H	2.063002	-0.414363	-0.413738
H	0.958378	-1.483841	-0.694789
O	-2.816780	-1.570146	-0.317843
H	-2.926090	-0.732567	0.184080
H	-3.566076	-2.130149	-0.101798
O	-0.257783	-3.555920	-2.728111
H	-0.478213	-4.380855	-3.166425
H	-3.556209	1.234880	1.327276
H	0.677617	-3.345073	-2.970884
H	-2.302248	0.515022	1.941277
H	2.409599	5.228052	-0.345429

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	0.960885
O1	H45	0.989934
H2	O10	0.958831
H3	O12	0.972590
O4	H5	0.990695
O4	H8	0.981118
O6	H9	1.010506
O6	H7	0.960933
O10	H11	0.975389
O12	H13	0.983424
O14	H46	0.959647
O14	H15	0.959788
H16	O23	0.976738
O17	H18	1.013350
O17	H19	1.045949
O17	H25	1.047419
O20	H22	0.970695
O20	H21	0.959145
O23	H24	0.969376
O26	H27	0.994842
O26	H28	0.960074
O29	H30	0.968152
O29	H31	0.973370
O32	H34	0.981241
O32	H33	0.971424
O35	H37	0.986168
O35	H36	0.982593
O38	H39	0.982555
O38	H40	0.960064
O41	H42	0.959805
O41	H44	0.989125

Total SCF energy

	Value	Units
Total Energy	-1144.67847304	Eh
Nuclear Repulsion	1449.07519614	Eh
Electronic Energy	-2593.75366918	Eh
One Electron Energy	-4451.16125050	Eh
Two Electron Energy	1857.40758132	Eh
Potential Energy	-2282.27728078	Eh
Kinetic Energy	1137.59880774	Eh
Virial Ratio	2.00622334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24571	0.03257	-0.21313
y	0.49892	0.48226	0.98118
z	2.26238	-0.79114	1.47124
μ [Debye]			4.52745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67847304	Eh
Dispersion correction	-0.01993559	Eh
Final Single Point Energy	-1144.55575361	Eh
Nuclear Repulsion	1449.07519614	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778616	0.719210	1.098016
H	0.329584	2.750866	4.298696
H	-1.636837	1.700491	-0.034671
O	1.093931	2.608544	1.129617
H	0.679320	2.699023	2.024846
O	-1.319013	0.131784	3.248292
H	-1.723647	-0.281740	4.015574
H	1.568884	3.444907	0.936057
H	-0.564899	-0.474128	2.956553
O	-0.135254	2.620759	3.470337
H	-0.585261	1.757538	3.531251
O	-0.948405	2.090483	-0.600141
H	-0.214675	2.354096	-0.000749
O	2.460378	4.886643	0.549445
H	2.422519	5.653509	1.125076
H	-1.142193	-2.231463	-0.063354
O	-0.133615	0.567814	-2.386014
H	0.624633	0.062393	-1.942720
H	-0.843385	-0.147652	-2.665928
O	2.246697	-2.780691	-3.111019
H	2.556586	-2.422947	-3.945174
H	2.313318	-2.065226	-2.458364
O	-0.223604	-2.559582	-0.012757
H	-0.181352	-3.267957	-0.673183
H	-0.515970	1.233050	-1.673125
O	2.438841	0.352459	1.113676
H	2.011144	1.250557	1.129896
H	3.355711	0.462679	1.376401
O	0.627532	-1.345954	2.472906
H	0.414369	-2.003857	1.795411
H	1.353772	-0.810735	2.107333
O	-1.753556	-1.251818	-2.926079
H	-2.338091	-1.358145	-2.157530
H	-1.272079	-2.103327	-3.003757
O	1.586849	-0.869793	-1.142492
H	2.063410	-0.415305	-0.413201
H	0.958120	-1.483954	-0.695161
O	-2.816894	-1.570360	-0.317972
H	-2.926013	-0.732446	0.183593
H	-3.566301	-2.130039	-0.101793
O	-0.257911	-3.556094	-2.728544
H	-0.477602	-4.381073	-3.167059
H	-3.556340	1.234401	1.327720
H	0.677599	-3.344812	-2.970522
H	-2.302341	0.514539	1.941347
H	2.408697	5.227702	-0.346296

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	0.960750
O1	H45	0.989917
H2	O10	0.958739
H3	O12	0.972517
O4	H5	0.990719
O4	H8	0.981096
O6	H9	1.010410
O6	H7	0.960964
O10	H11	0.975381
O12	H13	0.983424
O14	H46	0.959867
O14	H15	0.959619
H16	O23	0.976744
O17	H18	1.013361
O17	H19	1.045953
O17	H25	1.047351
O20	H22	0.970715
O20	H21	0.959076
O23	H24	0.969403
O26	H27	0.994871
O26	H28	0.960116
O29	H30	0.968129
O29	H31	0.973410
O32	H34	0.981286
O32	H33	0.971419
O35	H37	0.986204
O35	H36	0.982616
O38	H39	0.982636
O38	H40	0.959992
O41	H42	0.959766
O41	H44	0.989127

Total SCF energy

	Value	Units
Total Energy	-1144.67848602	Eh
Nuclear Repulsion	1449.07739547	Eh
Electronic Energy	-2593.75588149	Eh
One Electron Energy	-4451.16381425	Eh
Two Electron Energy	1857.40793276	Eh
Potential Energy	-2282.27826875	Eh
Kinetic Energy	1137.59978273	Eh
Virial Ratio	2.00622249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24038	0.03154	-0.20884
y	0.49859	0.48233	0.98091
z	2.26568	-0.79183	1.47385
μ [Debye]			4.53128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67848602	Eh
Dispersion correction	-0.01993593	Eh
Final Single Point Energy	-1144.55576927	Eh
Nuclear Repulsion	1449.07739547	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778645	0.719025	1.098183
H	0.329543	2.751035	4.298755
H	-1.636980	1.701202	-0.033988
O	1.093981	2.608416	1.129703
H	0.679387	2.699288	2.024897
O	-1.318894	0.131976	3.248533
H	-1.723501	-0.281851	4.015670
H	1.568291	3.444974	0.935375
H	-0.565520	-0.474348	2.955791
O	-0.135197	2.620876	3.470363
H	-0.585232	1.757673	3.531288
O	-0.948583	2.090424	-0.600006
H	-0.214432	2.354009	-0.001116
O	2.461036	4.886295	0.549379
H	2.422734	5.653234	1.124843
H	-1.142241	-2.231562	-0.063296
O	-0.133519	0.567867	-2.385797
H	0.624930	0.062740	-1.942515
H	-0.841991	-0.148250	-2.667431
O	2.246759	-2.780431	-3.110960
H	2.556567	-2.422719	-3.945152
H	2.313262	-2.064852	-2.458415
O	-0.223579	-2.559532	-0.012900
H	-0.181494	-3.268291	-0.672923
H	-0.517554	1.231353	-1.672249
O	2.438817	0.352349	1.113992
H	2.011165	1.250507	1.129342
H	3.355714	0.462765	1.376552
O	0.627437	-1.345994	2.473070
H	0.414470	-2.003831	1.795445
H	1.353612	-0.810576	2.107641
O	-1.753406	-1.251689	-2.926089
H	-2.337977	-1.357400	-2.157477
H	-1.272680	-2.103651	-3.003700
O	1.586968	-0.869737	-1.142354
H	2.063271	-0.414932	-0.413081
H	0.958114	-1.483751	-0.694988
O	-2.816874	-1.570310	-0.318085
H	-2.926016	-0.732758	0.184087
H	-3.566169	-2.130223	-0.102153
O	-0.257757	-3.555870	-2.728573
H	-0.477545	-4.380769	-3.167192
H	-3.556366	1.234261	1.327731
H	0.677620	-3.344457	-2.970882
H	-2.302288	0.514713	1.941556
H	2.408799	5.227150	-0.346436

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	0.960734
O1	H45	0.989918
H2	O10	0.958727
H3	O12	0.972502
O4	H5	0.990716
O4	H8	0.981103
O6	H9	1.010395
O6	H7	0.960968
O10	H11	0.975378
O12	H13	0.983425
O14	H46	0.959893
O14	H15	0.959594
H16	O23	0.976752
O17	H18	1.013359
O17	H19	1.045980
O17	H25	1.047305
O20	H22	0.970717
O20	H21	0.959070
O23	H24	0.969402
O26	H27	0.994892
O26	H28	0.960120
O29	H30	0.968132
O29	H31	0.973417
O32	H34	0.981305
O32	H33	0.971423
O35	H37	0.986208
O35	H36	0.982625
O38	H39	0.982640
O38	H40	0.959986
O41	H42	0.959767
O41	H44	0.989110

Total SCF energy

	Value	Units
Total Energy	-1144.67846326	Eh
Nuclear Repulsion	1449.08527903	Eh
Electronic Energy	-2593.76374229	Eh
One Electron Energy	-4451.17849016	Eh
Two Electron Energy	1857.41474787	Eh
Potential Energy	-2282.27779908	Eh
Kinetic Energy	1137.59933583	Eh
Virial Ratio	2.00622287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24339	0.03174	-0.21165
y	0.49793	0.48222	0.98015
z	2.26265	-0.79125	1.47140
μ [Debye]			4.52592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67846326	Eh
Dispersion correction	-0.01993622	Eh
Final Single Point Energy	-1144.55574653	Eh
Nuclear Repulsion	1449.08527903	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778641	0.718684	1.098192
H	0.329462	2.751266	4.298724
H	-1.637097	1.700615	-0.034364
O	1.093901	2.608136	1.129785
H	0.679571	2.699376	2.025058
O	-1.318989	0.131940	3.248662
H	-1.723564	-0.281715	4.015885
H	1.567346	3.444973	0.934472
H	-0.565312	-0.474227	2.956236
O	-0.135336	2.621030	3.470322
H	-0.585157	1.757711	3.531222
O	-0.948631	2.090378	-0.599999
H	-0.214966	2.354421	-0.000733
O	2.461301	4.885784	0.549151
H	2.423480	5.652815	1.124674
H	-1.142286	-2.231664	-0.062936
O	-0.133445	0.567766	-2.385938
H	0.624966	0.062466	-1.942811
H	-0.842714	-0.147997	-2.666521
O	2.246762	-2.779996	-3.110986
H	2.556671	-2.422226	-3.945163
H	2.313250	-2.064462	-2.458408
O	-0.223623	-2.559701	-0.012863
H	-0.181805	-3.268395	-0.672923
H	-0.516455	1.232290	-1.672754
O	2.439009	0.352274	1.113831
H	2.011104	1.250306	1.129732
H	3.355754	0.462722	1.376805
O	0.627517	-1.345959	2.473188
H	0.414495	-2.003800	1.795564
H	1.353389	-0.810295	2.107579
O	-1.753420	-1.251759	-2.925897
H	-2.338309	-1.358313	-2.157649
H	-1.272637	-2.103629	-3.004210
O	1.586794	-0.869824	-1.142196
H	2.062768	-0.414064	-0.413306
H	0.958263	-1.483781	-0.694353
O	-2.816770	-1.570429	-0.318089
H	-2.926076	-0.732800	0.183848
H	-3.566112	-2.130350	-0.102162
O	-0.257534	-3.555386	-2.728769
H	-0.477795	-4.380217	-3.167339
H	-3.556353	1.234062	1.327760
H	0.678035	-3.344702	-2.970891
H	-2.302257	0.514373	1.941565
H	2.409484	5.226655	-0.346557

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	0.960808
O1	H45	0.989931
H2	O10	0.958774
H3	O12	0.972545
O4	H5	0.990711
O4	H8	0.981118
O6	H9	1.010436
O6	H7	0.960949
O10	H11	0.975381
O12	H13	0.983414
O14	H46	0.959776
O14	H15	0.959684
H16	O23	0.976759
O17	H18	1.013349
O17	H19	1.045995
O17	H25	1.047340
O20	H22	0.970705
O20	H21	0.959111
O23	H24	0.969368
O26	H27	0.994895
O26	H28	0.960091
O29	H30	0.968146
O29	H31	0.973394
O32	H34	0.981309
O32	H33	0.971418
O35	H37	0.986183
O35	H36	0.982624
O38	H39	0.982604
O38	H40	0.960026
O41	H42	0.959794
O41	H44	0.989091

Total SCF energy

	Value	Units
Total Energy	-1144.67847791	Eh
Nuclear Repulsion	1449.09863686	Eh
Electronic Energy	-2593.77711477	Eh
One Electron Energy	-4451.20791191	Eh
Two Electron Energy	1857.43079714	Eh
Potential Energy	-2282.27785532	Eh
Kinetic Energy	1137.59937742	Eh
Virial Ratio	2.00622284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24428	0.03218	-0.21210
y	0.49978	0.48209	0.98186
z	2.26282	-0.79095	1.47188
μ [Debye]			4.52944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67847791	Eh
Dispersion correction	-0.01993612	Eh
Final Single Point Energy	-1144.55575948	Eh
Nuclear Repulsion	1449.09863686	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778639	0.718458	1.098253
H	0.329553	2.751294	4.298598
H	-1.637226	1.700681	-0.034176
O	1.093580	2.608308	1.129599
H	0.679110	2.699157	2.024855
O	-1.319021	0.132026	3.248788
H	-1.723602	-0.281495	4.016079
H	1.568296	3.444685	0.935446
H	-0.565146	-0.474028	2.956654
O	-0.135447	2.621157	3.470292
H	-0.585471	1.757952	3.531286
O	-0.948985	2.090488	-0.600057
H	-0.215041	2.354365	-0.001066
O	2.461718	4.885344	0.548564
H	2.424907	5.652436	1.124084
H	-1.142407	-2.231754	-0.063288
O	-0.133537	0.567833	-2.385890
H	0.624843	0.062708	-1.942501
H	-0.842517	-0.148140	-2.666806
O	2.246806	-2.779595	-3.111015
H	2.556419	-2.421372	-3.945107
H	2.313294	-2.064332	-2.458136
O	-0.223751	-2.559699	-0.012590
H	-0.181377	-3.268313	-0.672684
H	-0.517026	1.232066	-1.672750
O	2.438690	0.352397	1.114041
H	2.010787	1.250434	1.129626
H	3.355542	0.462969	1.376594
O	0.627424	-1.345890	2.473248
H	0.414299	-2.003727	1.795659
H	1.353575	-0.810533	2.107744
O	-1.753295	-1.251826	-2.926042
H	-2.338136	-1.357962	-2.157703
H	-1.272360	-2.103671	-3.003783
O	1.586636	-0.869635	-1.141997
H	2.062905	-0.414757	-0.412746
H	0.958167	-1.484011	-0.694640
O	-2.816879	-1.570573	-0.318218
H	-2.926016	-0.733004	0.183868
H	-3.566197	-2.130480	-0.102176
O	-0.257440	-3.555476	-2.728797
H	-0.477241	-4.380142	-3.167898
H	-3.556476	1.233624	1.327883
H	0.677868	-3.343867	-2.971167
H	-2.302267	0.514079	1.941621
H	2.409113	5.226172	-0.347110

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	0.960810
O1	H45	0.989935
H2	O10	0.958776
H3	O12	0.972546
O4	H5	0.990718
O4	H8	0.981110
O6	H9	1.010431
O6	H7	0.960948
O10	H11	0.975379
O12	H13	0.983410
O14	H46	0.959772
O14	H15	0.959692
H16	O23	0.976753
O17	H18	1.013353
O17	H19	1.046032
O17	H25	1.047300
O20	H22	0.970707
O20	H21	0.959111
O23	H24	0.969357
O26	H27	0.994894
O26	H28	0.960093
O29	H30	0.968142
O29	H31	0.973394
O32	H34	0.981316
O32	H33	0.971416
O35	H37	0.986184
O35	H36	0.982626
O38	H39	0.982610
O38	H40	0.960025
O41	H42	0.959790
O41	H44	0.989102

Total SCF energy

	Value	Units
Total Energy	-1144.67847404	Eh
Nuclear Repulsion	1449.10187512	Eh
Electronic Energy	-2593.78034916	Eh
One Electron Energy	-4451.21287294	Eh
Two Electron Energy	1857.43252378	Eh
Potential Energy	-2282.27776627	Eh
Kinetic Energy	1137.59929223	Eh
Virial Ratio	2.00622291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24165	0.03212	-0.20953
y	0.49881	0.48191	0.98072
z	2.26337	-0.79104	1.47232
μ [Debye]			4.52800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67847404	Eh
Dispersion correction	-0.0199364	Eh
Final Single Point Energy	-1144.55575537	Eh
Nuclear Repulsion	1449.10187512	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778744	0.718142	1.098474
H	0.329415	2.751623	4.298637
H	-1.637570	1.700614	-0.034219
O	1.093549	2.608289	1.129657
H	0.678921	2.699563	2.024801
O	-1.318854	0.132187	3.249022
H	-1.723438	-0.281552	4.016207
H	1.568098	3.444638	0.935041
H	-0.565621	-0.474255	2.956116
O	-0.135452	2.621319	3.470315
H	-0.585283	1.758018	3.531353
O	-0.949228	2.090359	-0.599972
H	-0.215294	2.353958	-0.000867
O	2.462320	4.884856	0.548301
H	2.425214	5.652029	1.123589
H	-1.142361	-2.231807	-0.063181
O	-0.133555	0.567877	-2.385797
H	0.624731	0.062666	-1.942316
H	-0.842444	-0.148099	-2.666980
O	2.246951	-2.779170	-3.111040
H	2.556180	-2.420921	-3.945240
H	2.313199	-2.063753	-2.458288
O	-0.223676	-2.559709	-0.012592
H	-0.181412	-3.268530	-0.672486
H	-0.517288	1.231827	-1.672591
O	2.438548	0.352475	1.114144
H	2.010723	1.250545	1.129879
H	3.355437	0.462942	1.376682
O	0.627355	-1.345925	2.473407
H	0.414313	-2.003717	1.795759
H	1.353520	-0.810510	2.107972
O	-1.753289	-1.251597	-2.926228
H	-2.337792	-1.357742	-2.157631
H	-1.272127	-2.103328	-3.004012
O	1.586721	-0.869604	-1.141884
H	2.062987	-0.414740	-0.412604
H	0.957672	-1.483403	-0.694534
O	-2.816865	-1.570826	-0.318204
H	-2.926002	-0.733305	0.184018
H	-3.566272	-2.130673	-0.102428
O	-0.257579	-3.555054	-2.729621
H	-0.477060	-4.380202	-3.167936
H	-3.556516	1.233388	1.327951
H	0.678308	-3.344280	-2.970586
H	-2.302233	0.514243	1.941879
H	2.409826	5.225493	-0.347529

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	0.960764
O1	H45	0.989934
H2	O10	0.958748
H3	O12	0.972519
O4	H5	0.990722
O4	H8	0.981097
O6	H9	1.010409
O6	H7	0.960958
O10	H11	0.975378
O12	H13	0.983397
O14	H46	0.959844
O14	H15	0.959629
H16	O23	0.976761
O17	H18	1.013366
O17	H19	1.046045
O17	H25	1.047255
O20	H22	0.970719
O20	H21	0.959090
O23	H24	0.969368
O26	H27	0.994893
O26	H28	0.960112
O29	H30	0.968134
O29	H31	0.973410
O32	H34	0.981332
O32	H33	0.971417
O35	H37	0.986192
O35	H36	0.982639
O38	H39	0.982639
O38	H40	0.959999
O41	H42	0.959771
O41	H44	0.989128

Total SCF energy

	Value	Units
Total Energy	-1144.67847170	Eh
Nuclear Repulsion	1449.09686129	Eh
Electronic Energy	-2593.77533299	Eh
One Electron Energy	-4451.20092922	Eh
Two Electron Energy	1857.42559623	Eh
Potential Energy	-2282.27797789	Eh
Kinetic Energy	1137.59950619	Eh
Virial Ratio	2.00622272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24252	0.03205	-0.21047
y	0.49805	0.48190	0.97994
z	2.26387	-0.79089	1.47298
μ [Debye]			4.52859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6784717	Eh
Dispersion correction	-0.01993645	Eh
Final Single Point Energy	-1144.55575906	Eh
Nuclear Repulsion	1449.09686129	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF80_orca
O	-2.778744	0.718142	1.098474
H	0.329415	2.751623	4.298637
H	-1.637570	1.700614	-0.034219
O	1.093549	2.608289	1.129657
H	0.678921	2.699563	2.024801
O	-1.318854	0.132187	3.249022
H	-1.723438	-0.281552	4.016207
H	1.568098	3.444638	0.935041
H	-0.565621	-0.474255	2.956116
O	-0.135452	2.621319	3.470315
H	-0.585283	1.758018	3.531353
O	-0.949228	2.090359	-0.599972
H	-0.215294	2.353958	-0.000867
O	2.462320	4.884856	0.548301
H	2.425214	5.652029	1.123589
H	-1.142361	-2.231807	-0.063181
O	-0.133555	0.567877	-2.385797
H	0.624731	0.062666	-1.942316
H	-0.842444	-0.148099	-2.666980
O	2.246951	-2.779170	-3.111040
H	2.556180	-2.420921	-3.945240
H	2.313199	-2.063753	-2.458288
O	-0.223676	-2.559709	-0.012592
H	-0.181412	-3.268530	-0.672486
H	-0.517288	1.231827	-1.672591
O	2.438548	0.352475	1.114144
H	2.010723	1.250545	1.129879
H	3.355437	0.462942	1.376682
O	0.627355	-1.345925	2.473407
H	0.414313	-2.003717	1.795759
H	1.353520	-0.810510	2.107972
O	-1.753289	-1.251597	-2.926228
H	-2.337792	-1.357742	-2.157631
H	-1.272127	-2.103328	-3.004012
O	1.586721	-0.869604	-1.141884
H	2.062987	-0.414740	-0.412604
H	0.957672	-1.483403	-0.694534
O	-2.816865	-1.570826	-0.318204
H	-2.926002	-0.733305	0.184018
H	-3.566272	-2.130673	-0.102428
O	-0.257579	-3.555054	-2.729621
H	-0.477060	-4.380202	-3.167936
H	-3.556516	1.233388	1.327951
H	0.678308	-3.344280	-2.970586
H	-2.302233	0.514243	1.941879
H	2.409826	5.225493	-0.347529

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	0.960764
O1	H45	0.989934
H2	O10	0.958748
H3	O12	0.972519
O4	H5	0.990722
O4	H8	0.981097
O6	H9	1.010409
O6	H7	0.960958
O10	H11	0.975378
O12	H13	0.983397
O14	H46	0.959844
O14	H15	0.959629
H16	O23	0.976761
O17	H18	1.013366
O17	H19	1.046045
O17	H25	1.047255
O20	H22	0.970719
O20	H21	0.959090
O23	H24	0.969368
O26	H27	0.994893
O26	H28	0.960112
O29	H30	0.968134
O29	H31	0.973410
O32	H34	0.981332
O32	H33	0.971417
O35	H37	0.986192
O35	H36	0.982639
O38	H39	0.982639
O38	H40	0.959999
O41	H42	0.959771
O41	H44	0.989128

Total SCF energy

	Value	Units
Total Energy	-1144.67847006	Eh
Nuclear Repulsion	1449.09686129	Eh
Electronic Energy	-2593.77533135	Eh
One Electron Energy	-4451.20106138	Eh
Two Electron Energy	1857.42573003	Eh
Potential Energy	-2282.27796682	Eh
Kinetic Energy	1137.59949676	Eh
Virial Ratio	2.00622273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24252	0.03207	-0.21046
y	0.49805	0.48193	0.97998
z	2.26387	-0.79088	1.47299
μ [Debye]			4.52864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67847006	Eh
Dispersion correction	-0.01993645	Eh
Final Single Point Energy	-1144.55575741	Eh
Nuclear Repulsion	1449.09686129	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497109
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 )

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