/15H2O/14H2OH3O/gas CONF18

Title:	/15H2O/14H2OH3O/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497085
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 )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF18_orca
O	-1.600591	-2.401719	2.880979
H	-0.850900	3.026055	-1.694141
H	-3.235418	-1.201958	0.471819
O	1.689867	-2.131425	0.145089
H	1.615383	-1.359868	0.752117
O	1.242106	0.136517	1.567059
H	0.398378	0.433760	1.157065
H	0.928848	-2.711396	0.337448
H	1.905519	0.809214	1.317872
O	-1.085483	3.361083	-0.800142
H	-1.844383	3.939373	-0.908784
O	-3.049196	-0.613957	1.215449
H	-2.698589	-1.192532	1.914008
O	-2.507314	-2.453871	-1.117380
H	-3.070748	-3.086390	-1.568160
H	0.395840	-0.543816	4.610700
O	1.530893	-1.208409	-2.122371
H	1.659737	-1.651394	-1.159680
H	0.550556	-0.979631	-2.193327
O	2.503446	1.116838	-2.184322
H	1.837556	1.679928	-2.596986
H	2.672814	1.487852	-1.293162
O	0.435135	-1.097736	3.829299
H	0.851344	-0.568729	3.117419
H	2.023524	-0.304377	-2.167633
O	-0.686428	-3.558197	0.657912
H	-1.015622	-3.222598	1.528311
H	-0.543341	-4.502971	0.760171
O	2.795100	2.091439	0.376151
H	3.706221	2.305284	0.594157
H	2.283225	2.942842	0.403526
O	-1.054976	0.779851	0.306024
H	-1.862243	0.353855	0.716242
H	-1.240217	1.718108	0.126533
O	1.308256	4.245214	0.297394
H	1.186567	4.849088	1.032587
H	0.424293	4.045921	-0.062313
O	-0.919215	-0.406699	-2.066164
H	-0.958977	0.026785	-1.173201
H	-1.575383	-1.129708	-2.008927
O	-0.318174	2.103180	-3.076812
H	-0.498681	2.381381	-3.978009
H	-2.017833	-2.917296	3.575900
H	-0.673381	1.199712	-2.980499
H	-0.850089	-1.896233	3.307655
H	-1.872647	-2.967205	-0.579925

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	H45	1.000411
O1	H43	0.960638
H2	O10	0.983111
H3	O12	0.966131
O4	H8	0.975970
O4	H5	0.984546
O6	H7	0.984035
O6	H9	0.977104
O10	H11	0.960287
O12	H13	0.972450
O14	H46	0.977329
O14	H15	0.959552
H16	O23	0.958623
O17	H18	1.067525
O17	H19	1.009175
O17	H25	1.030538
O20	H21	0.964765
O20	H22	0.980053
O23	H24	0.979720
O26	H28	0.961004
O26	H27	0.989237
O29	H31	0.993807
O29	H30	0.960936
O32	H34	0.973066
O32	H33	1.000715
O35	H37	0.974935
O35	H36	0.959156
O38	H40	0.978046
O38	H39	0.993414
O41	H42	0.960278
O41	H44	0.975552

Total SCF energy

	Value	Units
Total Energy	-1144.68579498	Eh
Nuclear Repulsion	1477.27546684	Eh
Electronic Energy	-2621.96126181	Eh
One Electron Energy	-4507.08410501	Eh
Two Electron Energy	1885.12284320	Eh
Potential Energy	-2282.26217732	Eh
Kinetic Energy	1137.57638235	Eh
Virial Ratio	2.00624961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44999	0.76531	-1.68468
y	0.86357	-0.26953	0.59404
z	1.28418	-0.69724	0.58694
μ [Debye]			4.77933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68579498	Eh
Dispersion correction	-0.02059994	Eh
Final Single Point Energy	-1144.56009689	Eh
Nuclear Repulsion	1477.27546684	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF18_orca
O	-1.599950	-2.400542	2.881900
H	-0.849183	3.027587	-1.693164
H	-3.236029	-1.201326	0.471889
O	1.691058	-2.131802	0.144535
H	1.615143	-1.360838	0.752113
O	1.243015	0.135236	1.566284
H	0.398029	0.431892	1.158498
H	0.930350	-2.712432	0.335899
H	1.904654	0.810251	1.318379
O	-1.085816	3.360458	-0.798991
H	-1.844313	3.939320	-0.908069
O	-3.049484	-0.613529	1.215589
H	-2.699952	-1.192678	1.913970
O	-2.505376	-2.454592	-1.119212
H	-3.070545	-3.086253	-1.569225
H	0.392124	-0.541347	4.610054
O	1.531397	-1.208671	-2.122542
H	1.661712	-1.650049	-1.159342
H	0.550925	-0.980742	-2.192668
O	2.502402	1.116990	-2.185299
H	1.835489	1.679938	-2.597235
H	2.672392	1.487903	-1.294138
O	0.435200	-1.096951	3.830151
H	0.849678	-0.567408	3.117919
H	2.023167	-0.304192	-2.170002
O	-0.685066	-3.558199	0.658404
H	-1.017774	-3.223860	1.528136
H	-0.542173	-4.502931	0.759588
O	2.795696	2.091856	0.375729
H	3.706679	2.305029	0.594438
H	2.283284	2.942969	0.405495
O	-1.055192	0.779570	0.306463
H	-1.863499	0.353560	0.715004
H	-1.239766	1.718070	0.127046
O	1.309487	4.245299	0.297704
H	1.188823	4.850911	1.030563
H	0.425525	4.048202	-0.063072
O	-0.918584	-0.407089	-2.066122
H	-0.959900	0.025932	-1.173052
H	-1.575460	-1.129699	-2.010514
O	-0.317995	2.102605	-3.076502
H	-0.499399	2.382366	-3.977081
H	-2.018538	-2.917551	3.574977
H	-0.674526	1.199840	-2.980760
H	-0.847408	-1.899213	3.309962
H	-1.875482	-2.968737	-0.576764

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	H45	1.000444
O1	H43	0.960661
H2	O10	0.983028
H3	O12	0.966123
O4	H8	0.975924
O4	H5	0.984530
O6	H7	0.984020
O6	H9	0.977174
O10	H11	0.960363
O12	H13	0.972277
O14	H46	0.977426
O14	H15	0.959647
H16	O23	0.958541
O17	H18	1.067497
O17	H19	1.009056
O17	H25	1.030618
O20	H21	0.965078
O20	H22	0.980123
O23	H24	0.979532
O26	H28	0.960820
O26	H27	0.989399
O29	H31	0.993904
O29	H30	0.960815
O32	H34	0.973160
O32	H33	1.000875
O35	H37	0.974882
O35	H36	0.958336
O38	H40	0.978133
O38	H39	0.993372
O41	H42	0.960321
O41	H44	0.975328

Total SCF energy

	Value	Units
Total Energy	-1144.68577094	Eh
Nuclear Repulsion	1477.19482058	Eh
Electronic Energy	-2621.88059152	Eh
One Electron Energy	-4506.93415795	Eh
Two Electron Energy	1885.05356643	Eh
Potential Energy	-2282.26363586	Eh
Kinetic Energy	1137.57786492	Eh
Virial Ratio	2.00624828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46868	0.76932	-1.69936
y	0.86729	-0.26812	0.59918
z	1.28436	-0.69637	0.58798
μ [Debye]			4.81773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68577094	Eh
Dispersion correction	-0.02059473	Eh
Final Single Point Energy	-1144.56010654	Eh
Nuclear Repulsion	1477.19482058	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF18_orca
O	-1.600187	-2.401139	2.882110
H	-0.850118	3.027119	-1.692247
H	-3.236012	-1.201613	0.471531
O	1.691510	-2.131927	0.144000
H	1.615859	-1.360697	0.751367
O	1.242684	0.134649	1.566422
H	0.398090	0.431315	1.157965
H	0.930812	-2.712351	0.335990
H	1.904813	0.809088	1.318158
O	-1.085642	3.360858	-0.798203
H	-1.844529	3.939291	-0.906967
O	-3.050236	-0.613462	1.215128
H	-2.700315	-1.192084	1.913711
O	-2.507075	-2.454534	-1.117385
H	-3.069956	-3.086658	-1.569652
H	0.389358	-0.539691	4.609508
O	1.531650	-1.208544	-2.122887
H	1.661152	-1.651244	-1.160141
H	0.551268	-0.980493	-2.193315
O	2.501757	1.117326	-2.185887
H	1.833844	1.679539	-2.597448
H	2.671896	1.488556	-1.294869
O	0.434148	-1.096934	3.830875
H	0.849906	-0.568668	3.118493
H	2.023387	-0.303933	-2.168924
O	-0.685741	-3.558927	0.658222
H	-1.014558	-3.223965	1.529176
H	-0.541685	-4.503428	0.759394
O	2.795619	2.092056	0.376202
H	3.706920	2.304055	0.594574
H	2.284383	2.943933	0.404734
O	-1.055824	0.779262	0.306466
H	-1.863888	0.353327	0.715718
H	-1.240258	1.717843	0.127053
O	1.310577	4.245968	0.297642
H	1.191135	4.852770	1.029442
H	0.426203	4.048796	-0.061851
O	-0.918754	-0.407615	-2.066350
H	-0.959657	0.025639	-1.173408
H	-1.574898	-1.130854	-2.009953
O	-0.318016	2.102763	-3.076361
H	-0.499720	2.382780	-3.976797
H	-2.018273	-2.917912	3.575634
H	-0.674015	1.199822	-2.980759
H	-0.849336	-1.896693	3.309725
H	-1.873437	-2.968243	-0.578905

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	H45	1.000549
O1	H43	0.960638
H2	O10	0.982938
H3	O12	0.966111
O4	H8	0.975917
O4	H5	0.984588
O6	H7	0.983965
O6	H9	0.977199
O10	H11	0.960377
O12	H13	0.972248
O14	H46	0.977423
O14	H15	0.959667
H16	O23	0.958538
O17	H18	1.067536
O17	H19	1.009017
O17	H25	1.030653
O20	H21	0.965181
O20	H22	0.980139
O23	H24	0.979494
O26	H28	0.960765
O26	H27	0.989384
O29	H31	0.993917
O29	H30	0.960781
O32	H34	0.973211
O32	H33	1.000937
O35	H37	0.974797
O35	H36	0.958126
O38	H40	0.978151
O38	H39	0.993342
O41	H42	0.960318
O41	H44	0.975283

Total SCF energy

	Value	Units
Total Energy	-1144.68575956	Eh
Nuclear Repulsion	1477.08296123	Eh
Electronic Energy	-2621.76872079	Eh
One Electron Energy	-4506.70502738	Eh
Two Electron Energy	1884.93630659	Eh
Potential Energy	-2282.26294328	Eh
Kinetic Energy	1137.57718372	Eh
Virial Ratio	2.00624887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45767	0.76769	-1.68999
y	0.86943	-0.26768	0.60174
z	1.27951	-0.69605	0.58346
μ [Debye]			4.79490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68575956	Eh
Dispersion correction	-0.02059238	Eh
Final Single Point Energy	-1144.56011228	Eh
Nuclear Repulsion	1477.08296123	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF18_orca
O	-1.600251	-2.401640	2.882061
H	-0.851182	3.026675	-1.691010
H	-3.236738	-1.202015	0.471439
O	1.692369	-2.131799	0.143615
H	1.616924	-1.360416	0.750922
O	1.242110	0.134227	1.566444
H	0.398207	0.431207	1.156893
H	0.931699	-2.712084	0.335908
H	1.905003	0.807698	1.317800
O	-1.085367	3.361505	-0.797098
H	-1.844908	3.939089	-0.905444
O	-3.050943	-0.613565	1.214832
H	-2.700647	-1.191863	1.913557
O	-2.506289	-2.455490	-1.118061
H	-3.069980	-3.087635	-1.569157
H	0.385951	-0.536869	4.608981
O	1.532075	-1.208437	-2.123303
H	1.661700	-1.651272	-1.160552
H	0.551643	-0.980618	-2.193737
O	2.500866	1.117871	-2.186474
H	1.832252	1.679537	-2.597376
H	2.671159	1.488895	-1.295512
O	0.432831	-1.096173	3.831854
H	0.850271	-0.569599	3.119116
H	2.023504	-0.303570	-2.169273
O	-0.684754	-3.559148	0.658366
H	-1.015430	-3.224237	1.528502
H	-0.541348	-4.503839	0.759620
O	2.795442	2.091768	0.376440
H	3.707041	2.303021	0.594504
H	2.285042	2.944131	0.404348
O	-1.056349	0.778777	0.306375
H	-1.864237	0.352960	0.716104
H	-1.240523	1.717434	0.127354
O	1.312206	4.247070	0.296841
H	1.194368	4.855666	1.028041
H	0.427130	4.048746	-0.060078
O	-0.918697	-0.408006	-2.066534
H	-0.959134	0.025538	-1.173751
H	-1.574799	-1.131117	-2.009526
O	-0.318250	2.103197	-3.076029
H	-0.499564	2.383108	-3.976546
H	-2.018172	-2.918287	3.575752
H	-0.673742	1.199947	-2.980629
H	-0.849879	-1.896263	3.309512
H	-1.873746	-2.968982	-0.578158

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	H45	1.000589
O1	H43	0.960619
H2	O10	0.982869
H3	O12	0.966140
O4	H8	0.975872
O4	H5	0.984655
O6	H7	0.983921
O6	H9	0.977146
O10	H11	0.960336
O12	H13	0.972292
O14	H46	0.977384
O14	H15	0.959605
H16	O23	0.958616
O17	H18	1.067612
O17	H19	1.009014
O17	H25	1.030728
O20	H21	0.965067
O20	H22	0.980037
O23	H24	0.979557
O26	H28	0.960864
O26	H27	0.989267
O29	H31	0.993886
O29	H30	0.960829
O32	H34	0.973163
O32	H33	1.000940
O35	H37	0.974722
O35	H36	0.958607
O38	H40	0.978064
O38	H39	0.993306
O41	H42	0.960289
O41	H44	0.975365

Total SCF energy

	Value	Units
Total Energy	-1144.68573638	Eh
Nuclear Repulsion	1476.98441024	Eh
Electronic Energy	-2621.67014662	Eh
One Electron Energy	-4506.50626885	Eh
Two Electron Energy	1884.83612223	Eh
Potential Energy	-2282.26194826	Eh
Kinetic Energy	1137.57621188	Eh
Virial Ratio	2.00624971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45900	0.76786	-1.69113
y	0.86851	-0.26718	0.60134
z	1.28121	-0.69607	0.58513
μ [Debye]			4.79849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68573638	Eh
Dispersion correction	-0.02059002	Eh
Final Single Point Energy	-1144.56011288	Eh
Nuclear Repulsion	1476.98441024	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF18_orca
O	-1.600251	-2.401640	2.882061
H	-0.851182	3.026675	-1.691010
H	-3.236738	-1.202015	0.471439
O	1.692369	-2.131799	0.143615
H	1.616924	-1.360416	0.750922
O	1.242110	0.134227	1.566444
H	0.398207	0.431207	1.156893
H	0.931699	-2.712084	0.335908
H	1.905003	0.807698	1.317800
O	-1.085367	3.361505	-0.797098
H	-1.844908	3.939089	-0.905444
O	-3.050943	-0.613565	1.214832
H	-2.700647	-1.191863	1.913557
O	-2.506289	-2.455490	-1.118061
H	-3.069980	-3.087635	-1.569157
H	0.385951	-0.536869	4.608981
O	1.532075	-1.208437	-2.123303
H	1.661700	-1.651272	-1.160552
H	0.551643	-0.980618	-2.193737
O	2.500866	1.117871	-2.186474
H	1.832252	1.679537	-2.597376
H	2.671159	1.488895	-1.295512
O	0.432831	-1.096173	3.831854
H	0.850271	-0.569599	3.119116
H	2.023504	-0.303570	-2.169273
O	-0.684754	-3.559148	0.658366
H	-1.015430	-3.224237	1.528502
H	-0.541348	-4.503839	0.759620
O	2.795442	2.091768	0.376440
H	3.707041	2.303021	0.594504
H	2.285042	2.944131	0.404348
O	-1.056349	0.778777	0.306375
H	-1.864237	0.352960	0.716104
H	-1.240523	1.717434	0.127354
O	1.312206	4.247070	0.296841
H	1.194368	4.855666	1.028041
H	0.427130	4.048746	-0.060078
O	-0.918697	-0.408006	-2.066534
H	-0.959134	0.025538	-1.173751
H	-1.574799	-1.131117	-2.009526
O	-0.318250	2.103197	-3.076029
H	-0.499564	2.383108	-3.976546
H	-2.018172	-2.918287	3.575752
H	-0.673742	1.199947	-2.980629
H	-0.849879	-1.896263	3.309512
H	-1.873746	-2.968982	-0.578158

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	H45	1.000589
O1	H43	0.960619
H2	O10	0.982869
H3	O12	0.966140
O4	H8	0.975872
O4	H5	0.984655
O6	H7	0.983921
O6	H9	0.977146
O10	H11	0.960336
O12	H13	0.972292
O14	H46	0.977384
O14	H15	0.959605
H16	O23	0.958616
O17	H18	1.067612
O17	H19	1.009014
O17	H25	1.030728
O20	H21	0.965067
O20	H22	0.980037
O23	H24	0.979557
O26	H28	0.960864
O26	H27	0.989267
O29	H31	0.993886
O29	H30	0.960829
O32	H34	0.973163
O32	H33	1.000940
O35	H37	0.974722
O35	H36	0.958607
O38	H40	0.978064
O38	H39	0.993306
O41	H42	0.960289
O41	H44	0.975365

Total SCF energy

	Value	Units
Total Energy	-1144.68573526	Eh
Nuclear Repulsion	1476.98441024	Eh
Electronic Energy	-2621.67014549	Eh
One Electron Energy	-4506.50629592	Eh
Two Electron Energy	1884.83615042	Eh
Potential Energy	-2282.26187586	Eh
Kinetic Energy	1137.57614060	Eh
Virial Ratio	2.00624977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45900	0.76787	-1.69113
y	0.86851	-0.26717	0.60134
z	1.28121	-0.69610	0.58511
μ [Debye]			4.79847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68573526	Eh
Dispersion correction	-0.02059002	Eh
Final Single Point Energy	-1144.56011176	Eh
Nuclear Repulsion	1476.98441024	Eh

Report data

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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