/15H2O/14H2O/gas CONF9

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.419771	-0.022050	-1.396756
H	0.206534	-0.384710	1.521146
H	3.749189	0.951646	1.803218
O	-2.897589	-2.362213	-0.943270
H	-3.582842	-2.811866	-1.440259
O	1.856503	3.157817	0.882093
H	0.916818	3.180731	1.127813
H	-2.087880	-2.942351	-0.981206
H	1.856425	3.227895	-0.090326
O	0.997888	-0.968991	1.493640
H	1.785569	-0.385465	1.550265
O	2.984704	0.837617	1.236405
H	2.550871	1.735902	1.161221
O	-1.007240	2.725612	-1.724426
H	-1.149038	2.955437	-0.792353
H	-1.280586	1.793995	-1.792908
O	-0.982200	2.985183	1.163206
H	-1.193644	2.041494	1.361561
H	-1.569596	3.523192	1.697070
O	-0.194363	-3.325461	1.878420
H	0.182440	-3.916401	2.531792
H	0.379319	-2.528368	1.849516
O	-2.739516	-1.816604	1.875528
H	-3.011339	-2.046460	0.971664
H	-2.015564	-2.429439	2.068889
O	0.886420	-1.355818	-1.259672
H	0.980747	-1.290615	-0.287897
H	1.649561	-0.831395	-1.602702
O	-1.330948	0.374519	1.265661
H	-1.943444	-0.309723	1.636333
H	-1.405828	0.258513	0.286540
O	-0.651492	-3.731322	-0.918781
H	-0.444900	-3.798506	0.028120
H	0.007087	-3.108281	-1.266894
O	2.901848	0.365612	-1.731854
H	2.481775	1.218294	-1.934838
H	3.189050	0.459565	-0.813564
O	1.593499	2.888910	-1.890045
H	0.597421	2.815788	-1.908756
H	-0.551351	-0.491271	-1.481872
H	1.830447	3.553827	-2.538350
H	-2.095871	-0.719878	-1.461123

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990740
O1	H42	0.973765
H2	O10	0.984064
H3	O12	0.958497
O4	H5	0.958518
O4	H8	0.996809
O6	H9	0.974941
O6	H7	0.971551
O10	H11	0.981912
O12	H13	1.000390
O14	H16	0.973303
O14	H15	0.970405
O17	H18	0.987219
O17	H19	0.958905
O20	H22	0.982499
O20	H21	0.958168
O23	H25	0.968019
O23	H24	0.971438
O26	H28	0.987458
O26	H27	0.978517
O29	H30	0.990321
O29	H31	0.988809
O32	H34	0.971128
O32	H33	0.971502
O35	H37	0.966731
O35	H36	0.971972
O38	H41	0.958414
O38	H39	0.998934

Total SCF energy

	Value	Units
Total Energy	-1068.00574094	Eh
Nuclear Repulsion	1307.23116947	Eh
Electronic Energy	-2375.23691041	Eh
One Electron Energy	-4080.46447248	Eh
Two Electron Energy	1705.22756206	Eh
Potential Energy	-2129.39394027	Eh
Kinetic Energy	1061.38819933	Eh
Virial Ratio	2.00623480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02987	-0.07640	-0.04653
y	0.17973	0.01711	0.19684
z	1.11686	-0.10947	1.00740
μ [Debye]			2.61170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00574094	Eh
Dispersion correction	-0.01928286	Eh
Final Single Point Energy	-1067.88270061	Eh
Nuclear Repulsion	1307.23116947	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.420259	-0.021152	-1.395341
H	0.207998	-0.383559	1.519755
H	3.749014	0.952236	1.804508
O	-2.895950	-2.362375	-0.945373
H	-3.581194	-2.812985	-1.441551
O	1.857195	3.157919	0.880548
H	0.917227	3.178427	1.126148
H	-2.087825	-2.944672	-0.979030
H	1.857665	3.226973	-0.091882
O	0.997777	-0.970165	1.495131
H	1.786411	-0.387785	1.550317
O	2.985242	0.837136	1.236778
H	2.550430	1.734955	1.160949
O	-1.008362	2.726201	-1.724471
H	-1.153825	2.959490	-0.793943
H	-1.282468	1.794672	-1.791278
O	-0.982576	2.988187	1.167000
H	-1.197021	2.044582	1.362000
H	-1.567567	3.526096	1.702108
O	-0.193833	-3.327945	1.877708
H	0.180388	-3.918290	2.533136
H	0.377191	-2.528679	1.853873
O	-2.738662	-1.817661	1.875282
H	-3.011264	-2.047336	0.971661
H	-2.014882	-2.430856	2.068123
O	0.886433	-1.355318	-1.259444
H	0.981030	-1.288404	-0.287887
H	1.649357	-0.831301	-1.603504
O	-1.331758	0.375218	1.268114
H	-1.948485	-0.307633	1.633479
H	-1.403508	0.263086	0.288398
O	-0.649269	-3.731453	-0.920359
H	-0.443218	-3.799989	0.026503
H	0.009177	-3.107745	-1.267430
O	2.902797	0.364638	-1.731734
H	2.483061	1.217448	-1.935488
H	3.190969	0.459609	-0.813938
O	1.593247	2.886578	-1.891748
H	0.597116	2.813368	-1.908712
H	-0.551842	-0.489801	-1.481987
H	1.829463	3.551349	-2.541129
H	-2.096292	-0.718709	-1.463040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990600
O1	H42	0.973750
H2	O10	0.984106
H3	O12	0.958600
O4	H5	0.958541
O4	H8	0.996629
O6	H9	0.974879
O6	H7	0.971741
O10	H11	0.981914
O12	H13	1.000445
O14	H16	0.973316
O14	H15	0.970292
O17	H18	0.987118
O17	H19	0.958072
O20	H22	0.982580
O20	H21	0.958193
O23	H25	0.968015
O23	H24	0.971387
O26	H28	0.987433
O26	H27	0.978442
O29	H30	0.990015
O29	H31	0.988719
O32	H34	0.971093
O32	H33	0.971443
O35	H37	0.966650
O35	H36	0.972100
O38	H41	0.958861
O38	H39	0.998962

Total SCF energy

	Value	Units
Total Energy	-1068.00564135	Eh
Nuclear Repulsion	1306.95079627	Eh
Electronic Energy	-2374.95643762	Eh
One Electron Energy	-4079.90780301	Eh
Two Electron Energy	1704.95136539	Eh
Potential Energy	-2129.39241271	Eh
Kinetic Energy	1061.38677135	Eh
Virial Ratio	2.00623606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01920	-0.07410	-0.05491
y	0.18722	0.01688	0.20410
z	1.11201	-0.10990	1.00211
μ [Debye]			2.60321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00564135	Eh
Dispersion correction	-0.01927304	Eh
Final Single Point Energy	-1067.88270522	Eh
Nuclear Repulsion	1306.95079627	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.420916	-0.019414	-1.395131
H	0.207225	-0.384540	1.523375
H	3.748807	0.951959	1.805789
O	-2.895032	-2.364221	-0.946321
H	-3.579048	-2.815295	-1.443782
O	1.856982	3.157293	0.878338
H	0.916927	3.177424	1.124133
H	-2.084607	-2.942692	-0.984923
H	1.857881	3.226071	-0.094032
O	0.997078	-0.970890	1.495688
H	1.785102	-0.387938	1.552482
O	2.985604	0.836491	1.237254
H	2.551340	1.734451	1.160262
O	-1.010393	2.727138	-1.725605
H	-1.158119	2.964002	-0.796563
H	-1.284548	1.795430	-1.790170
O	-0.984486	2.992065	1.169771
H	-1.197288	2.048569	1.365791
H	-1.564591	3.529755	1.709545
O	-0.195687	-3.329121	1.879733
H	0.178613	-3.919716	2.534899
H	0.378093	-2.531922	1.852381
O	-2.739201	-1.817826	1.874366
H	-3.011277	-2.047775	0.970804
H	-2.015166	-2.430650	2.067568
O	0.886318	-1.354240	-1.259810
H	0.980423	-1.288587	-0.288193
H	1.650828	-0.831945	-1.602818
O	-1.332785	0.377316	1.269070
H	-1.946614	-0.306912	1.636143
H	-1.405307	0.262990	0.289902
O	-0.646670	-3.732127	-0.920820
H	-0.441452	-3.800798	0.026130
H	0.011434	-3.107658	-1.267227
O	2.904530	0.363802	-1.732089
H	2.484081	1.216329	-1.935913
H	3.193069	0.459095	-0.814502
O	1.592299	2.883445	-1.894283
H	0.596063	2.812114	-1.909540
H	-0.552493	-0.487632	-1.482100
H	1.828779	3.547768	-2.544425
H	-2.096652	-0.717256	-1.462934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990429
O1	H42	0.973756
H2	O10	0.984094
H3	O12	0.958668
O4	H5	0.958547
O4	H8	0.996447
O6	H9	0.974800
O6	H7	0.971866
O10	H11	0.981856
O12	H13	1.000422
O14	H16	0.973350
O14	H15	0.970076
O17	H18	0.986860
O17	H19	0.957595
O20	H22	0.982598
O20	H21	0.958199
O23	H25	0.968043
O23	H24	0.971250
O26	H28	0.987381
O26	H27	0.978369
O29	H30	0.989796
O29	H31	0.988484
O32	H34	0.971113
O32	H33	0.971362
O35	H37	0.966593
O35	H36	0.972175
O38	H41	0.959131
O38	H39	0.998903

Total SCF energy

	Value	Units
Total Energy	-1068.00552848	Eh
Nuclear Repulsion	1306.59718459	Eh
Electronic Energy	-2374.60271307	Eh
One Electron Energy	-4079.20327839	Eh
Two Electron Energy	1704.60056532	Eh
Potential Energy	-2129.39119284	Eh
Kinetic Energy	1061.38566436	Eh
Virial Ratio	2.00623700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03015	-0.07562	-0.04547
y	0.18746	0.01819	0.20565
z	1.11683	-0.11234	1.00448
μ [Debye]			2.60872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00552848	Eh
Dispersion correction	-0.01926032	Eh
Final Single Point Energy	-1067.88271872	Eh
Nuclear Repulsion	1306.59718459	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.421031	-0.016159	-1.395416
H	0.206239	-0.385704	1.527260
H	3.748220	0.951943	1.807417
O	-2.892573	-2.364756	-0.951630
H	-3.575797	-2.818565	-1.447682
O	1.855981	3.155494	0.875320
H	0.916497	3.180297	1.122284
H	-2.083596	-2.945573	-0.982391
H	1.856227	3.224363	-0.096947
O	0.995906	-0.971818	1.496934
H	1.783771	-0.388873	1.553938
O	2.985787	0.835534	1.238142
H	2.551869	1.733279	1.159432
O	-1.013457	2.729022	-1.727639
H	-1.160163	2.967909	-0.799343
H	-1.286546	1.796753	-1.789983
O	-0.985143	2.996015	1.174041
H	-1.198351	2.053161	1.370465
H	-1.559292	3.534848	1.720114
O	-0.196591	-3.331460	1.880192
H	0.175872	-3.921358	2.537034
H	0.376733	-2.534163	1.853911
O	-2.739981	-1.818502	1.872036
H	-3.010039	-2.047991	0.967824
H	-2.015587	-2.430701	2.065939
O	0.886457	-1.352775	-1.259728
H	0.979585	-1.288575	-0.287982
H	1.651990	-0.831195	-1.601503
O	-1.333548	0.379869	1.270466
H	-1.943446	-0.306356	1.640266
H	-1.408134	0.263169	0.291964
O	-0.642747	-3.732573	-0.923166
H	-0.438895	-3.802746	0.023898
H	0.014392	-3.105869	-1.267410
O	2.907568	0.362822	-1.733062
H	2.483978	1.214015	-1.935901
H	3.194744	0.457375	-0.814969
O	1.590260	2.879698	-1.897837
H	0.594041	2.810994	-1.912218
H	-0.552834	-0.484677	-1.481425
H	1.827460	3.542282	-2.549021
H	-2.096667	-0.714097	-1.461399

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990289
O1	H42	0.973630
H2	O10	0.983882
H3	O12	0.958608
O4	H5	0.958543
O4	H8	0.996363
O6	H9	0.974703
O6	H7	0.971718
O10	H11	0.981736
O12	H13	1.000213
O14	H16	0.973442
O14	H15	0.969703
O17	H18	0.986415
O17	H19	0.958219
O20	H22	0.982382
O20	H21	0.958201
O23	H25	0.968056
O23	H24	0.971183
O26	H28	0.987369
O26	H27	0.978307
O29	H30	0.989764
O29	H31	0.988255
O32	H34	0.971130
O32	H33	0.971293
O35	H37	0.966595
O35	H36	0.972163
O38	H41	0.958813
O38	H39	0.998689

Total SCF energy

	Value	Units
Total Energy	-1068.00538125	Eh
Nuclear Repulsion	1306.20383439	Eh
Electronic Energy	-2374.20921564	Eh
One Electron Energy	-4078.41341230	Eh
Two Electron Energy	1704.20419667	Eh
Potential Energy	-2129.39094177	Eh
Kinetic Energy	1061.38556052	Eh
Virial Ratio	2.00623696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03204	-0.07500	-0.04296
y	0.18572	0.02005	0.20577
z	1.14555	-0.11980	1.02575
μ [Debye]			2.66143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00538125	Eh
Dispersion correction	-0.01924684	Eh
Final Single Point Energy	-1067.8827222	Eh
Nuclear Repulsion	1306.20383439	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.421802	-0.014921	-1.394251
H	0.206456	-0.385006	1.527037
H	3.747602	0.952450	1.808116
O	-2.891386	-2.366445	-0.951592
H	-3.573422	-2.819353	-1.450100
O	1.855516	3.154432	0.873409
H	0.916546	3.181738	1.121460
H	-2.079908	-2.943227	-0.988808
H	1.854683	3.222431	-0.098867
O	0.995099	-0.972255	1.499299
H	1.783829	-0.390411	1.554438
O	2.985651	0.834858	1.238554
H	2.550873	1.731920	1.159059
O	-1.015581	2.729799	-1.728744
H	-1.161234	2.969597	-0.800716
H	-1.288263	1.797205	-1.789643
O	-0.983787	2.998373	1.177857
H	-1.198315	2.055860	1.373379
H	-1.555911	3.537842	1.726414
O	-0.197300	-3.332509	1.880785
H	0.174101	-3.922275	2.538332
H	0.376110	-2.535539	1.855019
O	-2.739257	-1.819824	1.871630
H	-3.009899	-2.048019	0.967266
H	-2.015230	-2.432722	2.064380
O	0.886074	-1.352095	-1.258377
H	0.979314	-1.287561	-0.286705
H	1.651580	-0.830825	-1.600781
O	-1.334059	0.380978	1.272926
H	-1.947001	-0.304389	1.639087
H	-1.407147	0.267704	0.293972
O	-0.640269	-3.733031	-0.924086
H	-0.437229	-3.803918	0.023010
H	0.016756	-3.105560	-1.267332
O	2.908475	0.361599	-1.733208
H	2.484213	1.212425	-1.935964
H	3.196034	0.456273	-0.815222
O	1.588493	2.877312	-1.900165
H	0.592393	2.809469	-1.914706
H	-0.553162	-0.482541	-1.480399
H	1.826024	3.538161	-2.552497
H	-2.096489	-0.713638	-1.461043

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990265
O1	H42	0.973586
H2	O10	0.983661
H3	O12	0.958540
O4	H5	0.958545
O4	H8	0.996273
O6	H9	0.974651
O6	H7	0.971566
O10	H11	0.981671
O12	H13	1.000036
O14	H16	0.973548
O14	H15	0.969512
O17	H18	0.986196
O17	H19	0.958784
O20	H22	0.982153
O20	H21	0.958191
O23	H25	0.967994
O23	H24	0.971182
O26	H28	0.987402
O26	H27	0.978266
O29	H30	0.989697
O29	H31	0.988192
O32	H34	0.971195
O32	H33	0.971206
O35	H37	0.966619
O35	H36	0.972118
O38	H41	0.958478
O38	H39	0.998514

Total SCF energy

	Value	Units
Total Energy	-1068.00531854	Eh
Nuclear Repulsion	1306.02491561	Eh
Electronic Energy	-2374.03023415	Eh
One Electron Energy	-4078.05295246	Eh
Two Electron Energy	1704.02271831	Eh
Potential Energy	-2129.39135434	Eh
Kinetic Energy	1061.38603579	Eh
Virial Ratio	2.00623645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03460	-0.07441	-0.03981
y	0.19606	0.01905	0.21511
z	1.13210	-0.11835	1.01375
μ [Debye]			2.63607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00531854	Eh
Dispersion correction	-0.01924075	Eh
Final Single Point Energy	-1067.88272951	Eh
Nuclear Repulsion	1306.02491561	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.421971	-0.014152	-1.393048
H	0.205605	-0.385006	1.528854
H	3.747148	0.952212	1.807811
O	-2.889315	-2.365756	-0.953001
H	-3.571582	-2.818240	-1.451585
O	1.855691	3.154423	0.872414
H	0.916659	3.178438	1.121040
H	-2.078839	-2.943991	-0.988588
H	1.854217	3.221017	-0.099946
O	0.994718	-0.971660	1.499928
H	1.783056	-0.389467	1.556577
O	2.985500	0.834435	1.237800
H	2.550206	1.731260	1.158451
O	-1.016630	2.729668	-1.728776
H	-1.164233	2.971243	-0.801428
H	-1.291066	1.797534	-1.788684
O	-0.982288	3.000235	1.179596
H	-1.195767	2.057475	1.375464
H	-1.554462	3.538656	1.728170
O	-0.197637	-3.332790	1.880689
H	0.173181	-3.922167	2.538902
H	0.375999	-2.535930	1.854718
O	-2.739008	-1.820276	1.870189
H	-3.009564	-2.049325	0.966038
H	-2.015104	-2.433174	2.063618
O	0.885308	-1.351291	-1.257071
H	0.978818	-1.287062	-0.285438
H	1.652232	-0.832319	-1.599771
O	-1.334566	0.381821	1.274499
H	-1.948190	-0.303604	1.639166
H	-1.406742	0.269764	0.295453
O	-0.638773	-3.732764	-0.925214
H	-0.435947	-3.804561	0.021838
H	0.018181	-3.104772	-1.267668
O	2.907357	0.360447	-1.732322
H	2.485149	1.211957	-1.936385
H	3.197295	0.456669	-0.815262
O	1.587519	2.875695	-1.901506
H	0.591436	2.808140	-1.915780
H	-0.553307	-0.481482	-1.479967
H	1.825280	3.536005	-2.554678
H	-2.096377	-0.712940	-1.462863

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990217
O1	H42	0.973654
H2	O10	0.983717
H3	O12	0.958588
O4	H5	0.958549
O4	H8	0.996240
O6	H9	0.974639
O6	H7	0.971685
O10	H11	0.981649
O12	H13	1.000036
O14	H16	0.973539
O14	H15	0.969598
O17	H18	0.986273
O17	H19	0.958235
O20	H22	0.982201
O20	H21	0.958183
O23	H25	0.968037
O23	H24	0.971161
O26	H28	0.987394
O26	H27	0.978233
O29	H30	0.989608
O29	H31	0.988078
O32	H34	0.971204
O32	H33	0.971185
O35	H37	0.966603
O35	H36	0.972096
O38	H41	0.958735
O38	H39	0.998473

Total SCF energy

	Value	Units
Total Energy	-1068.00533267	Eh
Nuclear Repulsion	1306.08803584	Eh
Electronic Energy	-2374.09336851	Eh
One Electron Energy	-4078.18999623	Eh
Two Electron Energy	1704.09662772	Eh
Potential Energy	-2129.39183723	Eh
Kinetic Energy	1061.38650456	Eh
Virial Ratio	2.00623602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03452	-0.07422	-0.03970
y	0.19166	0.02069	0.21235
z	1.13176	-0.11943	1.01233
μ [Debye]			2.63107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00533267	Eh
Dispersion correction	-0.01924071	Eh
Final Single Point Energy	-1067.88273318	Eh
Nuclear Repulsion	1306.08803584	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF9_orca
O	-1.421971	-0.014152	-1.393048
H	0.205605	-0.385006	1.528854
H	3.747148	0.952212	1.807811
O	-2.889315	-2.365756	-0.953001
H	-3.571582	-2.818240	-1.451585
O	1.855691	3.154423	0.872414
H	0.916659	3.178438	1.121040
H	-2.078839	-2.943991	-0.988588
H	1.854217	3.221017	-0.099946
O	0.994718	-0.971660	1.499928
H	1.783056	-0.389467	1.556577
O	2.985500	0.834435	1.237800
H	2.550206	1.731260	1.158451
O	-1.016630	2.729668	-1.728776
H	-1.164233	2.971243	-0.801428
H	-1.291066	1.797534	-1.788684
O	-0.982288	3.000235	1.179596
H	-1.195767	2.057475	1.375464
H	-1.554462	3.538656	1.728170
O	-0.197637	-3.332790	1.880689
H	0.173181	-3.922167	2.538902
H	0.375999	-2.535930	1.854718
O	-2.739008	-1.820276	1.870189
H	-3.009564	-2.049325	0.966038
H	-2.015104	-2.433174	2.063618
O	0.885308	-1.351291	-1.257071
H	0.978818	-1.287062	-0.285438
H	1.652232	-0.832319	-1.599771
O	-1.334566	0.381821	1.274499
H	-1.948190	-0.303604	1.639166
H	-1.406742	0.269764	0.295453
O	-0.638773	-3.732764	-0.925214
H	-0.435947	-3.804561	0.021838
H	0.018181	-3.104772	-1.267668
O	2.907357	0.360447	-1.732322
H	2.485149	1.211957	-1.936385
H	3.197295	0.456669	-0.815262
O	1.587519	2.875695	-1.901506
H	0.591436	2.808140	-1.915780
H	-0.553307	-0.481482	-1.479967
H	1.825280	3.536005	-2.554678
H	-2.096377	-0.712940	-1.462863

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.990217
O1	H42	0.973654
H2	O10	0.983717
H3	O12	0.958588
O4	H5	0.958549
O4	H8	0.996240
O6	H9	0.974639
O6	H7	0.971685
O10	H11	0.981649
O12	H13	1.000036
O14	H16	0.973539
O14	H15	0.969598
O17	H18	0.986273
O17	H19	0.958235
O20	H22	0.982201
O20	H21	0.958183
O23	H25	0.968037
O23	H24	0.971161
O26	H28	0.987394
O26	H27	0.978233
O29	H30	0.989608
O29	H31	0.988078
O32	H34	0.971204
O32	H33	0.971185
O35	H37	0.966603
O35	H36	0.972096
O38	H41	0.958735
O38	H39	0.998473

Total SCF energy

	Value	Units
Total Energy	-1068.00533764	Eh
Nuclear Repulsion	1306.08803584	Eh
Electronic Energy	-2374.09337349	Eh
One Electron Energy	-4078.19007215	Eh
Two Electron Energy	1704.09669866	Eh
Potential Energy	-2129.39214417	Eh
Kinetic Energy	1061.38680653	Eh
Virial Ratio	2.00623574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03452	-0.07421	-0.03969
y	0.19166	0.02073	0.21239
z	1.13176	-0.11943	1.01233
μ [Debye]			2.63110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00533764	Eh
Dispersion correction	-0.01924071	Eh
Final Single Point Energy	-1067.88273816	Eh
Nuclear Repulsion	1306.08803584	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496879
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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