/15H2O/14H2OH3O/gas CONF238

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.402955	-0.047924	3.580352
H	2.337105	-1.597129	-0.439950
H	-1.586144	0.363873	-3.096642
O	3.198958	1.277132	1.327930
H	2.990866	0.389236	0.961441
O	2.283036	-2.890211	-1.504069
H	2.947539	-3.063675	-2.173842
H	3.976544	1.181078	1.883335
H	1.423297	-2.841920	-1.957490
O	2.048734	-0.854538	0.148516
H	1.563182	-0.245732	-0.450865
O	-0.687440	0.074182	-3.423061
H	-0.625914	0.346935	-4.342318
O	-2.568213	0.363897	0.247401
H	-2.225928	-0.579127	0.156127
H	1.042703	-1.607660	1.249956
O	-0.618493	2.073356	0.350227
H	-1.398804	1.438132	0.368599
H	0.002009	2.032448	1.319276
O	0.944200	1.061479	-1.443832
H	0.506875	0.816738	-2.283358
H	1.739455	1.631556	-1.600369
O	0.381458	-2.049580	1.841565
H	0.787598	-2.862209	2.153346
H	-0.037976	1.775280	-0.410069
O	-3.427808	0.303197	3.012459
H	-3.981396	-0.418816	3.322366
H	-3.772872	1.094231	3.435460
O	3.156458	2.466292	-1.303142
H	3.374659	2.237626	-0.385434
H	3.175210	3.424246	-1.358588
O	0.692274	1.944398	2.353502
H	0.328768	1.195873	2.919401
H	1.629433	1.761752	2.134637
O	-0.306731	-2.454399	-2.510437
H	-0.742039	-3.105013	-3.066545
H	-0.422818	-1.583441	-2.949250
O	-2.976757	0.829630	-2.423173
H	-3.008290	0.736203	-1.450576
H	-3.829780	0.550296	-2.760328
O	-1.676093	-2.042777	0.002658
H	-1.259825	-2.251249	-0.849201
H	-0.157720	-0.849945	3.082144
H	-0.996884	-2.207212	0.682173
H	-1.363858	0.021281	3.527413
H	-3.099760	0.384953	1.058165

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	0.975494
O1	H45	0.964845
H2	O10	0.990400
H3	O12	0.999069
O4	H8	0.960386
O4	H5	0.982841
O6	H7	0.959297
O6	H9	0.973177
O10	H11	0.982682
O12	H13	0.960840
O14	H46	0.969703
O14	H15	1.007365
H16	O23	0.991231
O17	H25	1.001948
O17	H18	1.006346
O17	H19	1.151413
H19	O32	1.246532
O20	H22	0.990920
O20	H21	0.977730
O23	H24	0.960481
O26	H28	0.961111
O26	H27	0.961148
O29	H31	0.959740
O29	H30	0.970612
O32	H34	0.979555
O32	H33	1.006314
O35	H36	0.960233
O35	H37	0.982141
O38	H39	0.977583
O38	H40	0.958827
O41	H42	0.970775
O41	H44	0.974733

Total SCF energy

	Value	Units
Total Energy	-1144.67464928	Eh
Nuclear Repulsion	1476.28506320	Eh
Electronic Energy	-2620.95971248	Eh
One Electron Energy	-4505.64494041	Eh
Two Electron Energy	1884.68522793	Eh
Potential Energy	-2282.28014516	Eh
Kinetic Energy	1137.60549588	Eh
Virial Ratio	2.00621406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63748	-0.11788	-0.75536
y	-1.61149	0.87030	-0.74119
z	-1.53572	0.53399	-1.00174
μ [Debye]			3.70389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67464928	Eh
Dispersion correction	-0.02036043	Eh
Final Single Point Energy	-1144.55301345	Eh
Nuclear Repulsion	1476.2850632	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.404122	-0.047381	3.578230
H	2.338078	-1.598737	-0.439821
H	-1.588113	0.363308	-3.096481
O	3.198804	1.276483	1.328179
H	2.989295	0.387513	0.965606
O	2.284221	-2.892484	-1.504703
H	2.947600	-3.060677	-2.175992
H	3.975436	1.181785	1.885046
H	1.422765	-2.848294	-1.955419
O	2.050398	-0.855812	0.147862
H	1.563367	-0.247992	-0.451120
O	-0.688824	0.076110	-3.423140
H	-0.627158	0.348224	-4.342451
O	-2.569132	0.363298	0.248063
H	-2.224776	-0.579056	0.157172
H	1.044737	-1.609432	1.250654
O	-0.619685	2.075687	0.350033
H	-1.400876	1.442027	0.367434
H	-0.000274	2.032484	1.320209
O	0.943829	1.061471	-1.443356
H	0.505477	0.818145	-2.282698
H	1.738616	1.632281	-1.599694
O	0.382783	-2.050606	1.841899
H	0.787406	-2.863524	2.154989
H	-0.038854	1.776894	-0.409674
O	-3.425921	0.303683	3.012643
H	-3.979906	-0.416894	3.324807
H	-3.769374	1.095680	3.435145
O	3.155874	2.464576	-1.302217
H	3.374136	2.236997	-0.384264
H	3.176366	3.422122	-1.359062
O	0.691846	1.945159	2.352907
H	0.327678	1.197058	2.919056
H	1.628619	1.760673	2.133546
O	-0.303361	-2.453491	-2.512314
H	-0.739667	-3.106014	-3.065374
H	-0.425094	-1.583149	-2.950382
O	-2.978500	0.831475	-2.423498
H	-3.010395	0.738869	-1.451099
H	-3.829562	0.546947	-2.760945
O	-1.673298	-2.041712	0.001167
H	-1.257064	-2.249843	-0.850722
H	-0.158108	-0.849378	3.080330
H	-0.994703	-2.207136	0.681023
H	-1.365105	0.021672	3.524829
H	-3.099580	0.383800	1.059542

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	0.975513
O1	H45	0.964940
H2	O10	0.989984
H3	O12	0.998954
O4	H8	0.960326
O4	H5	0.982660
O6	H7	0.958639
O6	H9	0.973244
O10	H11	0.982560
O12	H13	0.960719
O14	H46	0.969687
O14	H15	1.007409
H16	O23	0.991155
O17	H25	1.001897
O17	H18	1.006025
O17	H19	1.151858
H19	O32	1.246243
O20	H22	0.990935
O20	H21	0.977678
O23	H24	0.960511
O26	H28	0.961107
O26	H27	0.961029
O29	H31	0.959451
O29	H30	0.970602
O32	H34	0.979642
O32	H33	1.006379
O35	H36	0.960221
O35	H37	0.981946
O38	H39	0.977319
O38	H40	0.958714
O41	H42	0.970713
O41	H44	0.974710

Total SCF energy

	Value	Units
Total Energy	-1144.67466020	Eh
Nuclear Repulsion	1476.21330521	Eh
Electronic Energy	-2620.88796541	Eh
One Electron Energy	-4505.50082483	Eh
Two Electron Energy	1884.61285942	Eh
Potential Energy	-2282.28278153	Eh
Kinetic Energy	1137.60812133	Eh
Virial Ratio	2.00621175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64836	-0.11445	-0.76282
y	-1.61734	0.87309	-0.74425
z	-1.52262	0.53352	-0.98911
μ [Debye]			3.69578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6746602	Eh
Dispersion correction	-0.02035799	Eh
Final Single Point Energy	-1144.55302687	Eh
Nuclear Repulsion	1476.21330521	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.408879	-0.045872	3.570868
H	2.340543	-1.604518	-0.439379
H	-1.592886	0.369802	-3.095687
O	3.195059	1.273431	1.333374
H	2.990656	0.385641	0.966106
O	2.285956	-2.902632	-1.505471
H	2.949592	-3.052652	-2.179412
H	3.971232	1.181473	1.891124
H	1.423916	-2.855300	-1.954742
O	2.054636	-0.860920	0.146856
H	1.565436	-0.254479	-0.451242
O	-0.695593	0.078911	-3.423447
H	-0.630207	0.351219	-4.342177
O	-2.572535	0.362669	0.250360
H	-2.224619	-0.578071	0.155915
H	1.050391	-1.615807	1.252978
O	-0.623944	2.082773	0.349563
H	-1.403452	1.448925	0.369029
H	-0.001764	2.038047	1.319561
O	0.940771	1.061194	-1.441347
H	0.501255	0.819772	-2.280501
H	1.736808	1.630691	-1.597055
O	0.386783	-2.054404	1.843798
H	0.787248	-2.867904	2.160833
H	-0.043464	1.782555	-0.409655
O	-3.418927	0.305850	3.014860
H	-3.975075	-0.410153	3.333208
H	-3.757983	1.101346	3.434429
O	3.153511	2.459093	-1.298903
H	3.371613	2.232723	-0.380575
H	3.179879	3.415810	-1.358559
O	0.689193	1.948309	2.351397
H	0.323342	1.198906	2.915144
H	1.625826	1.761372	2.132656
O	-0.297780	-2.453342	-2.515651
H	-0.734425	-3.107482	-3.066354
H	-0.420763	-1.583372	-2.953301
O	-2.985865	0.836080	-2.424249
H	-3.018396	0.743632	-1.452540
H	-3.830670	0.534795	-2.762908
O	-1.664750	-2.037774	-0.002438
H	-1.247876	-2.245177	-0.853941
H	-0.160015	-0.848299	3.075042
H	-0.988190	-2.205272	0.678792
H	-1.370049	0.022186	3.515642
H	-3.099649	0.379212	1.064053

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	0.975534
O1	H45	0.965158
H2	O10	0.989117
H3	O12	0.998588
O4	H8	0.960201
O4	H5	0.982261
O6	H7	0.957661
O6	H9	0.973241
O10	H11	0.982247
O12	H13	0.960464
O14	H46	0.969649
O14	H15	1.007451
H16	O23	0.990864
O17	H25	1.001748
O17	H18	1.004876
O17	H19	1.153258
H19	O32	1.245054
O20	H22	0.991084
O20	H21	0.977568
O23	H24	0.960555
O26	H28	0.961151
O26	H27	0.960888
O29	H31	0.958938
O29	H30	0.970638
O32	H34	0.979834
O32	H33	1.006609
O35	H36	0.960121
O35	H37	0.981586
O38	H39	0.976639
O38	H40	0.958727
O41	H42	0.970493
O41	H44	0.974609

Total SCF energy

	Value	Units
Total Energy	-1144.67468087	Eh
Nuclear Repulsion	1475.97164546	Eh
Electronic Energy	-2620.64632633	Eh
One Electron Energy	-4505.01193399	Eh
Two Electron Energy	1884.36560767	Eh
Potential Energy	-2282.28711151	Eh
Kinetic Energy	1137.61243065	Eh
Virial Ratio	2.00620796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62985	-0.11479	-0.74464
y	-1.60934	0.87632	-0.73302
z	-1.51697	0.54061	-0.97636
μ [Debye]			3.63493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67468087	Eh
Dispersion correction	-0.02035165	Eh
Final Single Point Energy	-1144.55304474	Eh
Nuclear Repulsion	1475.97164546	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.410184	-0.045399	3.567814
H	2.341323	-1.606372	-0.439893
H	-1.595595	0.367870	-3.095502
O	3.193939	1.272276	1.334542
H	2.989627	0.383477	0.969530
O	2.286968	-2.905485	-1.505920
H	2.951952	-3.051545	-2.180199
H	3.968941	1.181339	1.894173
H	1.426367	-2.852848	-1.957243
O	2.055521	-0.862865	0.146821
H	1.565241	-0.256500	-0.450296
O	-0.697265	0.080150	-3.423374
H	-0.632573	0.353759	-4.341806
O	-2.573140	0.363236	0.250266
H	-2.223033	-0.576428	0.155780
H	1.052083	-1.617842	1.254446
O	-0.625193	2.085225	0.349141
H	-1.404410	1.451347	0.369184
H	-0.002389	2.040388	1.319505
O	0.939323	1.060499	-1.440110
H	0.500544	0.819085	-2.279533
H	1.735940	1.629340	-1.595406
O	0.387941	-2.056127	1.844659
H	0.787925	-2.869374	2.162708
H	-0.044906	1.783649	-0.409543
O	-3.416869	0.307436	3.016398
H	-3.973522	-0.407064	3.337693
H	-3.753445	1.104607	3.434879
O	3.153583	2.456767	-1.297680
H	3.370498	2.231271	-0.378910
H	3.181510	3.413630	-1.358788
O	0.688085	1.949260	2.350441
H	0.321837	1.199175	2.913246
H	1.624530	1.761749	2.131182
O	-0.296086	-2.453198	-2.517128
H	-0.733023	-3.107157	-3.067794
H	-0.419698	-1.583001	-2.954152
O	-2.989181	0.836500	-2.425018
H	-3.020827	0.744032	-1.453196
H	-3.832730	0.530675	-2.762890
O	-1.661773	-2.036336	-0.003951
H	-1.244532	-2.243754	-0.855319
H	-0.160518	-0.848460	3.073514
H	-0.985890	-2.204778	0.677658
H	-1.371355	0.022178	3.511822
H	-3.099658	0.378679	1.064355

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	0.975486
O1	H45	0.965169
H2	O10	0.989302
H3	O12	0.998639
O4	H8	0.960252
O4	H5	0.982314
O6	H7	0.958222
O6	H9	0.973189
O10	H11	0.982141
O12	H13	0.960502
O14	H46	0.969639
O14	H15	1.007209
H16	O23	0.990722
O17	H25	1.001640
O17	H18	1.004680
O17	H19	1.153907
H19	O32	1.244141
O20	H22	0.991108
O20	H21	0.977465
O23	H24	0.960475
O26	H28	0.961193
O26	H27	0.961043
O29	H31	0.959219
O29	H30	0.970587
O32	H34	0.979880
O32	H33	1.006735
O35	H36	0.960109
O35	H37	0.981587
O38	H39	0.976724
O38	H40	0.958781
O41	H42	0.970536
O41	H44	0.974567

Total SCF energy

	Value	Units
Total Energy	-1144.67469700	Eh
Nuclear Repulsion	1475.90919669	Eh
Electronic Energy	-2620.58389369	Eh
One Electron Energy	-4504.88372121	Eh
Two Electron Energy	1884.29982751	Eh
Potential Energy	-2282.28530433	Eh
Kinetic Energy	1137.61060733	Eh
Virial Ratio	2.00620958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62485	-0.11495	-0.73981
y	-1.60564	0.87622	-0.72941
z	-1.51014	0.54258	-0.96757
μ [Debye]			3.60859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.674697	Eh
Dispersion correction	-0.02035158	Eh
Final Single Point Energy	-1144.55305237	Eh
Nuclear Repulsion	1475.90919669	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.413262	-0.044255	3.559543
H	2.343689	-1.610749	-0.439146
H	-1.600610	0.369199	-3.095211
O	3.189290	1.269243	1.339844
H	2.989089	0.379794	0.973416
O	2.292358	-2.906323	-1.508884
H	2.958848	-3.049747	-2.184165
H	3.961925	1.179488	1.903193
H	1.433173	-2.851062	-1.962594
O	2.056706	-0.867498	0.148596
H	1.564145	-0.261574	-0.446666
O	-0.702079	0.082353	-3.423825
H	-0.638570	0.361459	-4.340905
O	-2.573529	0.365842	0.249210
H	-2.219145	-0.571157	0.153544
H	1.055835	-1.624970	1.257997
O	-0.627885	2.092063	0.347463
H	-1.407651	1.459251	0.367623
H	-0.004898	2.046296	1.320218
O	0.935103	1.057089	-1.436486
H	0.496999	0.817614	-2.276584
H	1.733042	1.624157	-1.591153
O	0.390718	-2.061158	1.848036
H	0.789429	-2.874232	2.167544
H	-0.047804	1.785912	-0.409278
O	-3.411057	0.313518	3.021929
H	-3.969094	-0.396985	3.350809
H	-3.740460	1.115233	3.437635
O	3.153962	2.449582	-1.293987
H	3.369274	2.225356	-0.374628
H	3.185661	3.406899	-1.358052
O	0.684264	1.951618	2.347988
H	0.317213	1.199499	2.908303
H	1.620253	1.763302	2.127096
O	-0.290276	-2.451001	-2.521976
H	-0.727553	-3.105883	-3.071395
H	-0.418999	-1.581237	-2.958337
O	-2.999335	0.832722	-2.427005
H	-3.027708	0.742658	-1.454461
H	-3.841034	0.517654	-2.761175
O	-1.653204	-2.032232	-0.008299
H	-1.234787	-2.241064	-0.858964
H	-0.161996	-0.849402	3.069690
H	-0.979737	-2.204202	0.674658
H	-1.374459	0.022191	3.501800
H	-3.099970	0.378018	1.063308

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	0.975373
O1	H45	0.965220
H2	O10	0.990062
H3	O12	0.998812
O4	H8	0.960408
O4	H5	0.982583
O6	H7	0.959575
O6	H9	0.973193
O10	H11	0.981884
O12	H13	0.960713
O14	H46	0.969559
O14	H15	1.006334
H16	O23	0.990347
O17	H25	1.001439
O17	H18	1.004436
O17	H19	1.156054
H19	O32	1.241056
O20	H22	0.991057
O20	H21	0.977266
O23	H24	0.960284
O26	H28	0.961283
O26	H27	0.961448
O29	H31	0.959982
O29	H30	0.970493
O32	H34	0.979965
O32	H33	1.007156
O35	H36	0.960179
O35	H37	0.981565
O38	H39	0.977117
O38	H40	0.958851
O41	H42	0.970729
O41	H44	0.974455

Total SCF energy

	Value	Units
Total Energy	-1144.67473928	Eh
Nuclear Repulsion	1475.87099052	Eh
Electronic Energy	-2620.54572980	Eh
One Electron Energy	-4504.81336373	Eh
Two Electron Energy	1884.26763393	Eh
Potential Energy	-2282.27813100	Eh
Kinetic Energy	1137.60339172	Eh
Virial Ratio	2.00621600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61495	-0.11363	-0.72858
y	-1.60451	0.87592	-0.72859
z	-1.49792	0.54790	-0.95002
μ [Debye]			3.56235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67473928	Eh
Dispersion correction	-0.02035183	Eh
Final Single Point Energy	-1144.553065	Eh
Nuclear Repulsion	1475.87099052	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.414497	-0.043871	3.556235
H	2.345414	-1.611253	-0.439969
H	-1.604396	0.366973	-3.095463
O	3.186732	1.267952	1.341990
H	2.986586	0.378200	0.976247
O	2.296125	-2.904143	-1.511058
H	2.962562	-3.049845	-2.185368
H	3.957719	1.177972	1.907565
H	1.437229	-2.849917	-1.965497
O	2.057117	-0.870017	0.149660
H	1.562917	-0.263987	-0.444099
O	-0.704736	0.083797	-3.423813
H	-0.642411	0.365291	-4.340265
O	-2.573760	0.367357	0.248166
H	-2.217999	-0.568785	0.152187
H	1.056972	-1.627641	1.259931
O	-0.628953	2.095327	0.346674
H	-1.408473	1.462397	0.367214
H	-0.004824	2.049250	1.320424
O	0.933643	1.055232	-1.434725
H	0.495202	0.816151	-2.274793
H	1.732044	1.621155	-1.590118
O	0.391524	-2.063952	1.849558
H	0.790294	-2.876893	2.169502
H	-0.048987	1.787421	-0.409481
O	-3.408483	0.317334	3.024401
H	-3.966954	-0.390610	3.357671
H	-3.733022	1.121045	3.440028
O	3.154244	2.445859	-1.292316
H	3.369779	2.222170	-0.372893
H	3.187045	3.402844	-1.357152
O	0.682570	1.952365	2.347189
H	0.314539	1.199216	2.906040
H	1.618526	1.763331	2.126139
O	-0.287321	-2.449353	-2.524651
H	-0.724861	-3.103927	-3.074238
H	-0.415839	-1.579555	-2.961027
O	-3.004401	0.829147	-2.427825
H	-3.030983	0.741260	-1.455101
H	-3.845649	0.510599	-2.759763
O	-1.649640	-2.030218	-0.010678
H	-1.230147	-2.238802	-0.860857
H	-0.162238	-0.849713	3.067882
H	-0.977812	-2.204315	0.673279
H	-1.375797	0.022098	3.497752
H	-3.100741	0.378444	1.061765

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	0.975451
O1	H45	0.965334
H2	O10	0.990055
H3	O12	0.998694
O4	H8	0.960413
O4	H5	0.982591
O6	H7	0.959198
O6	H9	0.973220
O10	H11	0.981863
O12	H13	0.960733
O14	H46	0.969420
O14	H15	1.006052
H16	O23	0.990378
O17	H25	1.001467
O17	H18	1.004327
O17	H19	1.157519
H19	O32	1.239413
O20	H22	0.990888
O20	H21	0.977294
O23	H24	0.960341
O26	H28	0.961261
O26	H27	0.961324
O29	H31	0.959739
O29	H30	0.970480
O32	H34	0.980107
O32	H33	1.007469
O35	H36	0.960184
O35	H37	0.981575
O38	H39	0.977048
O38	H40	0.958829
O41	H42	0.970714
O41	H44	0.974402

Total SCF energy

	Value	Units
Total Energy	-1144.67475132	Eh
Nuclear Repulsion	1475.89031105	Eh
Electronic Energy	-2620.56506238	Eh
One Electron Energy	-4504.85399709	Eh
Two Electron Energy	1884.28893471	Eh
Potential Energy	-2282.28105139	Eh
Kinetic Energy	1137.60630006	Eh
Virial Ratio	2.00621344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61087	-0.11238	-0.72326
y	-1.60760	0.87554	-0.73206
z	-1.48936	0.55010	-0.93926
μ [Debye]			3.54144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67475132	Eh
Dispersion correction	-0.02035306	Eh
Final Single Point Energy	-1144.553072	Eh
Nuclear Repulsion	1475.89031105	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.417849	-0.043075	3.547516
H	2.349946	-1.612790	-0.439417
H	-1.614610	0.362969	-3.096121
O	3.178403	1.263320	1.349463
H	2.979451	0.374177	0.981730
O	2.308914	-2.896024	-1.518406
H	2.976695	-3.047237	-2.188525
H	3.944623	1.171597	1.921108
H	1.451539	-2.843098	-1.975782
O	2.056995	-0.876314	0.153626
H	1.559078	-0.271849	-0.438542
O	-0.712811	0.087854	-3.424369
H	-0.652489	0.376951	-4.338573
O	-2.574663	0.371477	0.244711
H	-2.213785	-0.562306	0.150454
H	1.060020	-1.638264	1.263274
O	-0.631683	2.105344	0.344661
H	-1.412249	1.474322	0.363266
H	-0.006826	2.054850	1.323759
O	0.929289	1.049283	-1.430092
H	0.488235	0.813232	-2.269803
H	1.729493	1.611198	-1.587624
O	0.393120	-2.071292	1.854025
H	0.789897	-2.884552	2.176420
H	-0.050968	1.792907	-0.409132
O	-3.399152	0.329489	3.032961
H	-3.961447	-0.368728	3.379109
H	-3.708351	1.140151	3.446947
O	3.155837	2.433777	-1.288046
H	3.370012	2.212187	-0.367828
H	3.191601	3.389650	-1.355102
O	0.677449	1.953701	2.345567
H	0.307947	1.196966	2.900525
H	1.613397	1.763598	2.123128
O	-0.276141	-2.444364	-2.534086
H	-0.716549	-3.098619	-3.081769
H	-0.409901	-1.574279	-2.968572
O	-3.019880	0.815149	-2.430395
H	-3.040652	0.735245	-1.457155
H	-3.859380	0.484647	-2.755354
O	-1.640009	-2.024177	-0.018387
H	-1.217665	-2.230242	-0.867638
H	-0.163182	-0.851161	3.063532
H	-0.973003	-2.205386	0.668220
H	-1.379419	0.022395	3.486768
H	-3.103484	0.381042	1.056585

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	0.975755
O1	H45	0.965709
H2	O10	0.989908
H3	O12	0.998337
O4	H8	0.960356
O4	H5	0.982540
O6	H7	0.958048
O6	H9	0.973183
O10	H11	0.981816
O12	H13	0.960721
O14	H46	0.968960
O14	H15	1.005519
H16	O23	0.990583
O17	H25	1.001524
O17	H18	1.003901
O17	H19	1.162596
H19	O32	1.233919
O20	H22	0.990400
O20	H21	0.977427
O23	H24	0.960605
O26	H28	0.961333
O26	H27	0.960990
O29	H31	0.958889
O29	H30	0.970451
O32	H34	0.980621
O32	H33	1.008542
O35	H36	0.960190
O35	H37	0.981691
O38	H39	0.976735
O38	H40	0.958953
O41	H42	0.970600
O41	H44	0.974250

Total SCF energy

	Value	Units
Total Energy	-1144.67476328	Eh
Nuclear Repulsion	1475.94934102	Eh
Electronic Energy	-2620.62410431	Eh
One Electron Energy	-4504.97097584	Eh
Two Electron Energy	1884.34687153	Eh
Potential Energy	-2282.28330407	Eh
Kinetic Energy	1137.60854079	Eh
Virial Ratio	2.00621147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60496	-0.10628	-0.71124
y	-1.61071	0.87331	-0.73741
z	-1.46354	0.55765	-0.90589
μ [Debye]			3.47610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67476328	Eh
Dispersion correction	-0.02035644	Eh
Final Single Point Energy	-1144.55307626	Eh
Nuclear Repulsion	1475.94934102	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.416823	-0.044101	3.549279
H	2.349675	-1.610974	-0.438832
H	-1.614027	0.363534	-3.096412
O	3.178052	1.262894	1.349299
H	2.977602	0.373791	0.982140
O	2.309968	-2.893699	-1.519466
H	2.978978	-3.043858	-2.189085
H	3.944978	1.170808	1.919818
H	1.452299	-2.843102	-1.976380
O	2.055135	-0.875012	0.154013
H	1.557835	-0.270883	-0.439163
O	-0.712306	0.087994	-3.424703
H	-0.651027	0.376174	-4.339033
O	-2.574996	0.371338	0.244653
H	-2.216684	-0.563512	0.148412
H	1.058036	-1.636300	1.263120
O	-0.630781	2.104165	0.345502
H	-1.410634	1.472648	0.364852
H	-0.004222	2.054038	1.324175
O	0.929533	1.049388	-1.431287
H	0.488193	0.813600	-2.270892
H	1.729573	1.611668	-1.588489
O	0.391342	-2.070745	1.853150
H	0.788665	-2.883695	2.175343
H	-0.050792	1.792868	-0.409031
O	-3.398151	0.330803	3.033797
H	-3.962100	-0.366458	3.378954
H	-3.707382	1.141581	3.447044
O	3.156536	2.433289	-1.289126
H	3.370304	2.212099	-0.368748
H	3.192113	3.389436	-1.356251
O	0.677998	1.952472	2.346542
H	0.307528	1.196519	2.902112
H	1.614047	1.761713	2.124944
O	-0.275257	-2.443009	-2.533990
H	-0.715192	-3.098450	-3.080648
H	-0.410238	-1.573597	-2.969265
O	-3.019415	0.812260	-2.430370
H	-3.040493	0.732067	-1.457160
H	-3.858602	0.482128	-2.755875
O	-1.642339	-2.024148	-0.018157
H	-1.219654	-2.230447	-0.867141
H	-0.163427	-0.851564	3.063754
H	-0.975691	-2.204886	0.668762
H	-1.378408	0.021981	3.490079
H	-3.103992	0.380884	1.056419

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	0.975674
O1	H45	0.965669
H2	O10	0.989878
H3	O12	0.998398
O4	H8	0.960285
O4	H5	0.982594
O6	H7	0.958390
O6	H9	0.973102
O10	H11	0.981905
O12	H13	0.960626
O14	H46	0.968964
O14	H15	1.005780
H16	O23	0.990636
O17	H25	1.001306
O17	H18	1.003673
O17	H19	1.163138
H19	O32	1.233278
O20	H22	0.990422
O20	H21	0.977401
O23	H24	0.960501
O26	H28	0.961123
O26	H27	0.960908
O29	H31	0.959160
O29	H30	0.970421
O32	H34	0.980654
O32	H33	1.008648
O35	H36	0.960198
O35	H37	0.981612
O38	H39	0.976736
O38	H40	0.958736
O41	H42	0.970565
O41	H44	0.974137

Total SCF energy

	Value	Units
Total Energy	-1144.67476761	Eh
Nuclear Repulsion	1476.02157122	Eh
Electronic Energy	-2620.69633883	Eh
One Electron Energy	-4505.11858012	Eh
Two Electron Energy	1884.42224128	Eh
Potential Energy	-2282.28464608	Eh
Kinetic Energy	1137.60987847	Eh
Virial Ratio	2.00621029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60672	-0.10489	-0.71161
y	-1.61007	0.87290	-0.73718
z	-1.46451	0.55899	-0.90552
μ [Debye]			3.47565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67476761	Eh
Dispersion correction	-0.02035748	Eh
Final Single Point Energy	-1144.55308065	Eh
Nuclear Repulsion	1476.02157122	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF238_orca
O	-0.416823	-0.044101	3.549279
H	2.349675	-1.610974	-0.438832
H	-1.614027	0.363534	-3.096412
O	3.178052	1.262894	1.349299
H	2.977602	0.373791	0.982140
O	2.309968	-2.893699	-1.519466
H	2.978978	-3.043858	-2.189085
H	3.944978	1.170808	1.919818
H	1.452299	-2.843102	-1.976380
O	2.055135	-0.875012	0.154013
H	1.557835	-0.270883	-0.439163
O	-0.712306	0.087994	-3.424703
H	-0.651027	0.376174	-4.339033
O	-2.574996	0.371338	0.244653
H	-2.216684	-0.563512	0.148412
H	1.058036	-1.636300	1.263120
O	-0.630781	2.104165	0.345502
H	-1.410634	1.472648	0.364852
H	-0.004222	2.054038	1.324175
O	0.929533	1.049388	-1.431287
H	0.488193	0.813600	-2.270892
H	1.729573	1.611668	-1.588489
O	0.391342	-2.070745	1.853150
H	0.788665	-2.883695	2.175343
H	-0.050792	1.792868	-0.409031
O	-3.398151	0.330803	3.033797
H	-3.962100	-0.366458	3.378954
H	-3.707382	1.141581	3.447044
O	3.156536	2.433289	-1.289126
H	3.370304	2.212099	-0.368748
H	3.192113	3.389436	-1.356251
O	0.677998	1.952472	2.346542
H	0.307528	1.196519	2.902112
H	1.614047	1.761713	2.124944
O	-0.275257	-2.443009	-2.533990
H	-0.715192	-3.098450	-3.080648
H	-0.410238	-1.573597	-2.969265
O	-3.019415	0.812260	-2.430370
H	-3.040493	0.732067	-1.457160
H	-3.858602	0.482128	-2.755875
O	-1.642339	-2.024148	-0.018157
H	-1.219654	-2.230447	-0.867141
H	-0.163427	-0.851564	3.063754
H	-0.975691	-2.204886	0.668762
H	-1.378408	0.021981	3.490079
H	-3.103992	0.380884	1.056419

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	0.975674
O1	H45	0.965669
H2	O10	0.989878
H3	O12	0.998398
O4	H8	0.960285
O4	H5	0.982594
O6	H7	0.958390
O6	H9	0.973102
O10	H11	0.981905
O12	H13	0.960626
O14	H46	0.968964
O14	H15	1.005780
H16	O23	0.990636
O17	H25	1.001306
O17	H18	1.003673
O17	H19	1.163138
H19	O32	1.233278
O20	H22	0.990422
O20	H21	0.977401
O23	H24	0.960501
O26	H28	0.961123
O26	H27	0.960908
O29	H31	0.959160
O29	H30	0.970421
O32	H34	0.980654
O32	H33	1.008648
O35	H36	0.960198
O35	H37	0.981612
O38	H39	0.976736
O38	H40	0.958736
O41	H42	0.970565
O41	H44	0.974137

Total SCF energy

	Value	Units
Total Energy	-1144.67476936	Eh
Nuclear Repulsion	1476.02157122	Eh
Electronic Energy	-2620.69634058	Eh
One Electron Energy	-4505.11855220	Eh
Two Electron Energy	1884.42221162	Eh
Potential Energy	-2282.28476655	Eh
Kinetic Energy	1137.60999719	Eh
Virial Ratio	2.00621019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60672	-0.10487	-0.71159
y	-1.61007	0.87288	-0.73719
z	-1.46451	0.55899	-0.90551
μ [Debye]			3.47564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67476936	Eh
Dispersion correction	-0.02035748	Eh
Final Single Point Energy	-1144.5530824	Eh
Nuclear Repulsion	1476.02157122	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF238_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497093
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 )
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