/15H2O/15-agua/gas CONF13

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.532382	2.055594	-0.888659
H	-1.501596	3.348606	0.413748
H	0.466108	3.958289	1.173674
O	3.859050	-0.793844	0.448087
H	4.789433	-0.926718	0.638619
O	3.513582	0.272100	-1.929425
H	2.977628	1.062831	-1.743719
H	3.812866	-0.385238	-0.461292
H	2.886494	-0.358197	-2.318140
O	-2.426690	2.986076	0.456686
H	-3.006353	3.750046	0.475291
O	0.018352	3.964631	0.322917
H	0.581392	3.400132	-0.253384
O	-2.800658	0.986148	-1.475765
H	-2.742177	1.778150	-0.911774
H	-3.365633	0.369420	-0.982174
O	-2.007052	-2.657718	-0.421751
H	-1.496323	-2.089378	-1.009400
H	-1.371033	-2.905903	0.277541
O	-2.621239	0.735371	2.206073
H	-2.627805	1.587481	1.739965
H	-3.211642	0.161908	1.691815
O	-3.896967	-0.945472	0.296516
H	-4.757644	-1.366703	0.273829
H	-3.228962	-1.647243	0.089732
O	2.167464	-2.950918	-0.030510
H	2.814680	-2.273636	0.246669
H	1.916713	-2.687476	-0.930263
O	-0.400164	-0.043323	-1.158125
H	-1.289533	0.354599	-1.372862
H	-0.364231	-0.124999	-0.173401
O	0.022172	-2.971615	1.423572
H	0.083928	-3.655105	2.093704
H	0.869487	-3.007518	0.887856
O	-0.246842	-0.223106	1.530093
H	-0.190295	-1.174377	1.730474
H	-1.107376	0.117176	1.890938
O	1.368984	-1.572527	-2.414000
H	0.656834	-1.011686	-2.023930
H	1.043207	-1.888869	-3.259299
O	2.129703	1.205212	1.570984
H	1.312069	0.703194	1.746485
H	0.832549	1.420958	-1.124670
H	2.812848	0.534373	1.415390
H	1.814524	1.771507	0.019701

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	H45	0.992687
O1	H43	0.973771
H2	O10	0.994520
H3	O12	0.961412
O4	H5	0.958942
O4	H8	0.998029
O6	H9	0.970367
O6	H7	0.973134
O10	H11	0.959169
O12	H13	0.983766
O14	H15	0.974050
O14	H16	0.971176
O17	H18	0.963943
O17	H19	0.977305
O20	H22	0.970514
O20	H21	0.971283
O23	H24	0.958496
O23	H25	0.990693
O26	H27	0.976948
O26	H28	0.970481
O29	H31	0.988759
O29	H30	0.997713
O32	H34	1.003107
O32	H33	0.959192
O35	H37	0.993237
O35	H36	0.973790
O38	H39	0.986841
O38	H40	0.959548
O41	H44	0.970011
O41	H42	0.975371

Total SCF energy

	Value	Units
Total Energy	-1144.28611608	Eh
Nuclear Repulsion	1468.26394025	Eh
Electronic Energy	-2612.55005633	Eh
One Electron Energy	-4506.95597445	Eh
Two Electron Energy	1894.40591812	Eh
Potential Energy	-2281.50761381	Eh
Kinetic Energy	1137.22149773	Eh
Virial Ratio	2.00621217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84401	0.07538	-0.76863
y	-1.06342	0.08468	-0.97873
z	0.30609	0.01101	0.31710
μ [Debye]			3.26426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28611608	Eh
Dispersion correction	-0.02103833	Eh
Final Single Point Energy	-1144.15859922	Eh
Nuclear Repulsion	1468.26394025	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.532319	2.057355	-0.889327
H	-1.501136	3.349080	0.415573
H	0.465748	3.956468	1.172930
O	3.857302	-0.797650	0.447530
H	4.788060	-0.926467	0.639090
O	3.514975	0.270494	-1.929712
H	2.978621	1.061621	-1.745571
H	3.811275	-0.368559	-0.452581
H	2.888268	-0.360312	-2.318597
O	-2.426324	2.986224	0.458695
H	-3.006422	3.749646	0.476999
O	0.017973	3.962654	0.323430
H	0.582813	3.401165	-0.253981
O	-2.797754	0.988719	-1.474954
H	-2.741655	1.779483	-0.909003
H	-3.362401	0.369694	-0.983589
O	-2.008658	-2.660305	-0.422268
H	-1.498002	-2.089294	-1.005867
H	-1.374882	-2.905838	0.279918
O	-2.620828	0.735093	2.206678
H	-2.627579	1.587627	1.741117
H	-3.211123	0.161683	1.691945
O	-3.896257	-0.945564	0.297711
H	-4.758964	-1.362356	0.274234
H	-3.232558	-1.650995	0.087049
O	2.165313	-2.952296	-0.032673
H	2.812558	-2.275336	0.244431
H	1.912543	-2.687092	-0.931441
O	-0.398358	-0.042838	-1.159115
H	-1.293383	0.342467	-1.373346
H	-0.361463	-0.127986	-0.174579
O	0.020876	-2.973677	1.422153
H	0.084085	-3.655215	2.093467
H	0.873553	-3.000813	0.893734
O	-0.247232	-0.222875	1.529474
H	-0.190477	-1.174685	1.727945
H	-1.107877	0.117040	1.890891
O	1.369711	-1.572612	-2.414753
H	0.657950	-1.010431	-2.026276
H	1.046381	-1.888329	-3.260264
O	2.128615	1.205936	1.570899
H	1.312256	0.701448	1.745060
H	0.835744	1.419708	-1.126448
H	2.813160	0.537227	1.412589
H	1.815475	1.772951	0.018602

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	H45	0.992672
O1	H43	0.973672
H2	O10	0.994735
H3	O12	0.960308
O4	H5	0.958958
O4	H8	0.998217
O6	H9	0.970520
O6	H7	0.973378
O10	H11	0.958990
O12	H13	0.983726
O14	H15	0.974041
O14	H16	0.971318
O17	H18	0.963022
O17	H19	0.977253
O20	H22	0.970668
O20	H21	0.971394
O23	H24	0.958400
O23	H25	0.991215
O26	H27	0.976723
O26	H28	0.970572
O29	H31	0.988900
O29	H30	0.997710
O32	H34	1.003504
O32	H33	0.958724
O35	H37	0.993415
O35	H36	0.973937
O38	H39	0.986694
O38	H40	0.958701
O41	H44	0.969967
O41	H42	0.975337

Total SCF energy

	Value	Units
Total Energy	-1144.28608411	Eh
Nuclear Repulsion	1468.24690055	Eh
Electronic Energy	-2612.53298466	Eh
One Electron Energy	-4506.91171079	Eh
Two Electron Energy	1894.37872613	Eh
Potential Energy	-2281.51172236	Eh
Kinetic Energy	1137.22563825	Eh
Virial Ratio	2.00620848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84299	0.07464	-0.76836
y	-1.04354	0.08271	-0.96083
z	0.31338	0.00642	0.31980
μ [Debye]			3.23103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28608411	Eh
Dispersion correction	-0.02103805	Eh
Final Single Point Energy	-1144.15859192	Eh
Nuclear Repulsion	1468.24690055	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.531846	2.057093	-0.890280
H	-1.500959	3.348517	0.415599
H	0.465466	3.954909	1.172506
O	3.856233	-0.793710	0.449031
H	4.786565	-0.925989	0.640289
O	3.515952	0.272026	-1.929248
H	2.978787	1.062709	-1.745684
H	3.810892	-0.377847	-0.456894
H	2.890055	-0.359484	-2.318532
O	-2.426389	2.985955	0.459348
H	-3.006377	3.749397	0.477903
O	0.017625	3.961789	0.323358
H	0.582019	3.400307	-0.254544
O	-2.796496	0.988457	-1.474916
H	-2.740106	1.779372	-0.909062
H	-3.361129	0.369723	-0.983249
O	-2.009606	-2.660895	-0.421098
H	-1.498621	-2.090771	-1.004896
H	-1.375530	-2.907091	0.280604
O	-2.620358	0.734811	2.206850
H	-2.627228	1.587535	1.741545
H	-3.210520	0.161387	1.691881
O	-3.896541	-0.945388	0.298083
H	-4.759633	-1.361319	0.274289
H	-3.233431	-1.651964	0.088659
O	2.164895	-2.950720	-0.032370
H	2.811263	-2.273146	0.245137
H	1.912937	-2.686112	-0.931631
O	-0.398998	-0.046085	-1.159111
H	-1.289752	0.348878	-1.372979
H	-0.360898	-0.128165	-0.174380
O	0.021423	-2.972449	1.423136
H	0.084805	-3.654804	2.093429
H	0.870331	-3.004353	0.888775
O	-0.246894	-0.222730	1.529482
H	-0.190434	-1.174439	1.728446
H	-1.107527	0.117789	1.890690
O	1.371005	-1.571935	-2.415618
H	0.657530	-1.012065	-2.027026
H	1.049070	-1.888719	-3.261013
O	2.127925	1.207028	1.570756
H	1.311430	0.702654	1.744692
H	0.834716	1.419623	-1.126279
H	2.812557	0.538185	1.413930
H	1.814361	1.774285	0.018271

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	H45	0.992603
O1	H43	0.973681
H2	O10	0.994880
H3	O12	0.960032
O4	H5	0.958955
O4	H8	0.997847
O6	H9	0.970615
O6	H7	0.973356
O10	H11	0.958944
O12	H13	0.983755
O14	H15	0.974124
O14	H16	0.971277
O17	H18	0.962791
O17	H19	0.977267
O20	H22	0.970721
O20	H21	0.971439
O23	H24	0.958380
O23	H25	0.991374
O26	H27	0.976682
O26	H28	0.970655
O29	H31	0.988880
O29	H30	0.997586
O32	H34	1.003596
O32	H33	0.958602
O35	H37	0.993536
O35	H36	0.973922
O38	H39	0.986663
O38	H40	0.958482
O41	H44	0.969880
O41	H42	0.975352

Total SCF energy

	Value	Units
Total Energy	-1144.28612589	Eh
Nuclear Repulsion	1468.32619503	Eh
Electronic Energy	-2612.61232092	Eh
One Electron Energy	-4507.07369496	Eh
Two Electron Energy	1894.46137404	Eh
Potential Energy	-2281.51309639	Eh
Kinetic Energy	1137.22697050	Eh
Virial Ratio	2.00620734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84285	0.07587	-0.76699
y	-1.05501	0.08534	-0.96967
z	0.30437	0.00783	0.31221
μ [Debye]			3.24117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28612589	Eh
Dispersion correction	-0.02103957	Eh
Final Single Point Energy	-1144.15862581	Eh
Nuclear Repulsion	1468.32619503	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.531757	2.057369	-0.892165
H	-1.500510	3.348322	0.416943
H	0.465508	3.951225	1.172151
O	3.853805	-0.792338	0.450137
H	4.783812	-0.925043	0.642638
O	3.517821	0.272664	-1.929193
H	2.981284	1.063996	-1.746857
H	3.810072	-0.376279	-0.455778
H	2.891604	-0.358561	-2.318386
O	-2.426082	2.985578	0.461307
H	-3.006510	3.748677	0.480170
O	0.016923	3.960404	0.323333
H	0.579229	3.398258	-0.256055
O	-2.793234	0.989277	-1.474220
H	-2.735876	1.779932	-0.907947
H	-3.358708	0.371309	-0.982753
O	-2.013320	-2.662816	-0.419259
H	-1.502146	-2.092832	-1.003192
H	-1.378354	-2.910483	0.281061
O	-2.618921	0.734088	2.207026
H	-2.626266	1.587170	1.742322
H	-3.209168	0.160780	1.691920
O	-3.897536	-0.944192	0.298365
H	-4.760741	-1.359907	0.274387
H	-3.234024	-1.651692	0.092788
O	2.162251	-2.949311	-0.033506
H	2.808792	-2.272259	0.244739
H	1.911614	-2.684543	-0.933161
O	-0.397997	-0.049441	-1.159460
H	-1.287517	0.348397	-1.373528
H	-0.359684	-0.129836	-0.174610
O	0.020367	-2.972305	1.422761
H	0.085210	-3.653684	2.093937
H	0.868744	-3.004092	0.887134
O	-0.246177	-0.223257	1.528917
H	-0.189308	-1.174710	1.728962
H	-1.107180	0.117420	1.889630
O	1.373666	-1.571803	-2.416984
H	0.659486	-1.012102	-2.029293
H	1.053672	-1.889446	-3.262806
O	2.126415	1.209296	1.570151
H	1.309524	0.705385	1.743977
H	0.834513	1.420128	-1.128219
H	2.810825	0.539895	1.414641
H	1.814637	1.773617	0.015883

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	H45	0.992516
O1	H43	0.973626
H2	O10	0.995105
H3	O12	0.960107
O4	H5	0.958947
O4	H8	0.997848
O6	H9	0.970600
O6	H7	0.973306
O10	H11	0.958943
O12	H13	0.983812
O14	H15	0.974213
O14	H16	0.971177
O17	H18	0.962891
O17	H19	0.977225
O20	H22	0.970777
O20	H21	0.971469
O23	H24	0.958393
O23	H25	0.991497
O26	H27	0.976645
O26	H28	0.970721
O29	H31	0.988868
O29	H30	0.997670
O32	H34	1.003818
O32	H33	0.958624
O35	H37	0.993731
O35	H36	0.973917
O38	H39	0.986723
O38	H40	0.958493
O41	H44	0.969896
O41	H42	0.975424

Total SCF energy

	Value	Units
Total Energy	-1144.28614154	Eh
Nuclear Repulsion	1468.41337896	Eh
Electronic Energy	-2612.69952050	Eh
One Electron Energy	-4507.24980466	Eh
Two Electron Energy	1894.55028416	Eh
Potential Energy	-2281.51303878	Eh
Kinetic Energy	1137.22689724	Eh
Virial Ratio	2.00620742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83814	0.07613	-0.76202
y	-1.05492	0.08606	-0.96886
z	0.30488	0.00603	0.31091
μ [Debye]			3.23122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28614154	Eh
Dispersion correction	-0.02104225	Eh
Final Single Point Energy	-1144.1586324	Eh
Nuclear Repulsion	1468.41337896	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.530498	2.058213	-0.898880
H	-1.498891	3.347835	0.422038
H	0.465510	3.941555	1.171694
O	3.846525	-0.786594	0.454518
H	4.775401	-0.922339	0.650310
O	3.524197	0.275309	-1.928655
H	2.987930	1.067414	-1.750133
H	3.807657	-0.375213	-0.453708
H	2.898589	-0.355977	-2.318818
O	-2.424584	2.983891	0.467534
H	-3.006750	3.745650	0.487157
O	0.015223	3.954714	0.323658
H	0.576092	3.394673	-0.259360
O	-2.783335	0.992259	-1.471071
H	-2.726220	1.781720	-0.902758
H	-3.351153	0.374761	-0.982052
O	-2.023480	-2.669145	-0.413227
H	-1.512023	-2.099250	-0.997322
H	-1.387718	-2.916383	0.286359
O	-2.614383	0.731686	2.207679
H	-2.622842	1.586067	1.745157
H	-3.206683	0.159931	1.692977
O	-3.899031	-0.941203	0.302012
H	-4.765292	-1.350634	0.276166
H	-3.240506	-1.653328	0.095146
O	2.154736	-2.944651	-0.037440
H	2.799817	-2.267746	0.244188
H	1.907224	-2.678445	-0.937830
O	-0.394390	-0.058930	-1.161427
H	-1.283036	0.341726	-1.374709
H	-0.354835	-0.137567	-0.176417
O	0.018081	-2.972393	1.422307
H	0.087695	-3.651456	2.095397
H	0.864344	-3.003551	0.882138
O	-0.244454	-0.224440	1.526710
H	-0.186798	-1.175685	1.727890
H	-1.106190	0.116225	1.886909
O	1.383494	-1.569228	-2.422434
H	0.664043	-1.016277	-2.034280
H	1.068346	-1.891348	-3.268395
O	2.120553	1.216529	1.567586
H	1.304240	0.711141	1.740851
H	0.836627	1.417635	-1.134940
H	2.806197	0.547633	1.415173
H	1.811917	1.777487	0.010406

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	H45	0.992373
O1	H43	0.973407
H2	O10	0.995707
H3	O12	0.960259
O4	H5	0.958943
O4	H8	0.997807
O6	H9	0.970636
O6	H7	0.973079
O10	H11	0.958947
O12	H13	0.983936
O14	H15	0.974418
O14	H16	0.971010
O17	H18	0.963086
O17	H19	0.977108
O20	H22	0.970897
O20	H21	0.971579
O23	H24	0.958494
O23	H25	0.991751
O26	H27	0.976547
O26	H28	0.970994
O29	H31	0.988935
O29	H30	0.997851
O32	H34	1.004447
O32	H33	0.958657
O35	H37	0.994175
O35	H36	0.973994
O38	H39	0.986929
O38	H40	0.958504
O41	H44	0.969927
O41	H42	0.975605

Total SCF energy

	Value	Units
Total Energy	-1144.28620418	Eh
Nuclear Repulsion	1468.73958429	Eh
Electronic Energy	-2613.02578847	Eh
One Electron Energy	-4507.91287002	Eh
Two Electron Energy	1894.88708155	Eh
Potential Energy	-2281.51181579	Eh
Kinetic Energy	1137.22561161	Eh
Virial Ratio	2.00620861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83786	0.07755	-0.76031
y	-1.06191	0.09048	-0.97143
z	0.30089	0.00209	0.30298
μ [Debye]			3.22873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28620418	Eh
Dispersion correction	-0.02105035	Eh
Final Single Point Energy	-1144.15863974	Eh
Nuclear Repulsion	1468.73958429	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.528046	2.057306	-0.901712
H	-1.497825	3.346338	0.422913
H	0.466868	3.937793	1.172289
O	3.844144	-0.785380	0.456526
H	4.772667	-0.921513	0.653739
O	3.526617	0.275447	-1.928198
H	2.989750	1.067362	-1.751086
H	3.807041	-0.369852	-0.449906
H	2.901899	-0.356112	-2.319486
O	-2.423639	2.982516	0.469931
H	-3.005874	3.744225	0.489470
O	0.015367	3.952807	0.324887
H	0.576415	3.394899	-0.260078
O	-2.781034	0.992610	-1.469539
H	-2.723853	1.781640	-0.900527
H	-3.350030	0.375528	-0.981453
O	-2.026898	-2.669779	-0.411088
H	-1.514504	-2.101920	-0.996331
H	-1.392116	-2.915084	0.290172
O	-2.612839	0.730371	2.208259
H	-2.620587	1.584988	1.746112
H	-3.206411	0.159703	1.693829
O	-3.900346	-0.939332	0.303181
H	-4.767494	-1.346760	0.277966
H	-3.243596	-1.652789	0.096198
O	2.152441	-2.942728	-0.039030
H	2.796095	-2.265357	0.244665
H	1.906851	-2.675932	-0.939860
O	-0.394842	-0.065781	-1.162916
H	-1.280123	0.343380	-1.374075
H	-0.352850	-0.141398	-0.177669
O	0.016813	-2.973636	1.421967
H	0.089060	-3.651624	2.095873
H	0.862687	-3.003114	0.881089
O	-0.244063	-0.225436	1.525551
H	-0.186728	-1.176898	1.726160
H	-1.105747	0.115122	1.886006
O	1.387655	-1.569079	-2.424301
H	0.667985	-1.014928	-2.038235
H	1.073795	-1.891763	-3.270537
O	2.116959	1.220228	1.566220
H	1.302329	0.711615	1.738245
H	0.837051	1.413681	-1.138046
H	2.804663	0.553487	1.413375
H	1.810567	1.777433	0.007569

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	H45	0.992441
O1	H43	0.973438
H2	O10	0.995846
H3	O12	0.960296
O4	H5	0.958947
O4	H8	0.997827
O6	H9	0.970693
O6	H7	0.972998
O10	H11	0.958947
O12	H13	0.983982
O14	H15	0.974481
O14	H16	0.970966
O17	H18	0.963079
O17	H19	0.977184
O20	H22	0.970890
O20	H21	0.971602
O23	H24	0.958425
O23	H25	0.991556
O26	H27	0.976527
O26	H28	0.971076
O29	H31	0.989036
O29	H30	0.997859
O32	H34	1.004450
O32	H33	0.958664
O35	H37	0.994187
O35	H36	0.974069
O38	H39	0.986942
O38	H40	0.958514
O41	H44	0.969970
O41	H42	0.975655

Total SCF energy

	Value	Units
Total Energy	-1144.28624828	Eh
Nuclear Repulsion	1468.89208013	Eh
Electronic Energy	-2613.17832841	Eh
One Electron Energy	-4508.21830564	Eh
Two Electron Energy	1895.03997723	Eh
Potential Energy	-2281.51190265	Eh
Kinetic Energy	1137.22565437	Eh
Virial Ratio	2.00620861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82469	0.07546	-0.74923
y	-1.04721	0.08865	-0.95855
z	0.29874	0.00131	0.30005
μ [Debye]			3.18507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28624828	Eh
Dispersion correction	-0.02105584	Eh
Final Single Point Energy	-1144.15863989	Eh
Nuclear Repulsion	1468.89208013	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF13_orca
O	1.528046	2.057306	-0.901712
H	-1.497825	3.346338	0.422913
H	0.466868	3.937793	1.172289
O	3.844144	-0.785380	0.456526
H	4.772667	-0.921513	0.653739
O	3.526617	0.275447	-1.928198
H	2.989750	1.067362	-1.751086
H	3.807041	-0.369852	-0.449906
H	2.901899	-0.356112	-2.319486
O	-2.423639	2.982516	0.469931
H	-3.005874	3.744225	0.489470
O	0.015367	3.952807	0.324887
H	0.576415	3.394899	-0.260078
O	-2.781034	0.992610	-1.469539
H	-2.723853	1.781640	-0.900527
H	-3.350030	0.375528	-0.981453
O	-2.026898	-2.669779	-0.411088
H	-1.514504	-2.101920	-0.996331
H	-1.392116	-2.915084	0.290172
O	-2.612839	0.730371	2.208259
H	-2.620587	1.584988	1.746112
H	-3.206411	0.159703	1.693829
O	-3.900346	-0.939332	0.303181
H	-4.767494	-1.346760	0.277966
H	-3.243596	-1.652789	0.096198
O	2.152441	-2.942728	-0.039030
H	2.796095	-2.265357	0.244665
H	1.906851	-2.675932	-0.939860
O	-0.394842	-0.065781	-1.162916
H	-1.280123	0.343380	-1.374075
H	-0.352850	-0.141398	-0.177669
O	0.016813	-2.973636	1.421967
H	0.089060	-3.651624	2.095873
H	0.862687	-3.003114	0.881089
O	-0.244063	-0.225436	1.525551
H	-0.186728	-1.176898	1.726160
H	-1.105747	0.115122	1.886006
O	1.387655	-1.569079	-2.424301
H	0.667985	-1.014928	-2.038235
H	1.073795	-1.891763	-3.270537
O	2.116959	1.220228	1.566220
H	1.302329	0.711615	1.738245
H	0.837051	1.413681	-1.138046
H	2.804663	0.553487	1.413375
H	1.810567	1.777433	0.007569

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	H45	0.992441
O1	H43	0.973438
H2	O10	0.995846
H3	O12	0.960296
O4	H5	0.958947
O4	H8	0.997827
O6	H9	0.970693
O6	H7	0.972998
O10	H11	0.958947
O12	H13	0.983982
O14	H15	0.974481
O14	H16	0.970966
O17	H18	0.963079
O17	H19	0.977184
O20	H22	0.970890
O20	H21	0.971602
O23	H24	0.958425
O23	H25	0.991556
O26	H27	0.976527
O26	H28	0.971076
O29	H31	0.989036
O29	H30	0.997859
O32	H34	1.004450
O32	H33	0.958664
O35	H37	0.994187
O35	H36	0.974069
O38	H39	0.986942
O38	H40	0.958514
O41	H44	0.969970
O41	H42	0.975655

Total SCF energy

	Value	Units
Total Energy	-1144.28624716	Eh
Nuclear Repulsion	1468.89208013	Eh
Electronic Energy	-2613.17832729	Eh
One Electron Energy	-4508.21824966	Eh
Two Electron Energy	1895.03992237	Eh
Potential Energy	-2281.51183627	Eh
Kinetic Energy	1137.22558912	Eh
Virial Ratio	2.00620867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82469	0.07536	-0.74933
y	-1.04721	0.08849	-0.95872
z	0.29874	0.00130	0.30004
μ [Debye]			3.18553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28624716	Eh
Dispersion correction	-0.02105584	Eh
Final Single Point Energy	-1144.15863877	Eh
Nuclear Repulsion	1468.89208013	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496815
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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