/15H2O/14H2OH3O/gas CONF46

Title:	/15H2O/14H2OH3O/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497097
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 CONF46_orca
O	-0.957433	-3.906260	-1.106512
H	-1.216732	4.589580	-0.087214
H	-3.654474	-0.598728	1.172526
O	3.500355	0.244827	1.113551
H	3.375910	0.491002	0.156755
O	0.055259	-3.963139	1.347517
H	0.678116	-3.214384	1.365179
H	4.431641	0.043302	1.234693
H	0.519140	-4.721695	1.706028
O	-1.242851	3.638941	0.046076
H	-0.814249	3.461016	0.910783
O	-3.024761	-0.242448	0.539788
H	-3.341409	0.674606	0.304746
O	-0.453721	0.309379	1.144364
H	-0.383948	1.064338	1.763517
H	2.261621	-1.171299	1.127404
O	-0.509431	-0.532764	-2.701889
H	-1.397548	-1.042504	-2.253729
H	-0.356883	0.348237	-2.258874
O	1.430609	-1.950933	-1.812285
H	1.202522	-2.874288	-1.967139
H	1.455599	-1.847007	-0.831171
O	1.431477	-1.620364	0.881461
H	0.728836	-0.967267	1.085635
H	0.293067	-1.101329	-2.442343
O	2.547976	2.464297	2.417662
H	3.167901	3.175173	2.247992
H	2.923984	1.654311	2.014213
O	-0.029342	2.734336	2.326863
H	-0.319622	2.977475	3.209874
H	0.969669	2.702783	2.355204
O	0.174805	1.477206	-1.183367
H	-0.024151	1.042545	-0.317615
H	-0.224792	2.358275	-1.105868
O	2.945757	0.905288	-1.360810
H	2.035395	1.248190	-1.383941
H	2.968744	0.175443	-1.986108
O	-3.647050	2.231376	0.025418
H	-2.861968	2.810501	0.009369
H	-4.197505	2.488381	-0.716325
O	-2.332573	-1.727865	-1.669149
H	-1.927961	-2.595611	-1.399032
H	-0.627072	-4.011351	-0.180879
H	-2.678593	-1.276604	-0.871149
H	-1.336505	-4.748757	-1.366086
H	-1.400391	0.054786	1.074620

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	0.988422
O1	H45	0.959623
H2	O10	0.960293
H3	O12	0.961161
O4	H5	0.995765
O4	H8	0.960511
O6	H7	0.974113
O6	H9	0.958709
O10	H11	0.981364
O12	H13	0.998248
O14	H15	0.978868
O14	H46	0.982785
H16	O23	0.975339
O17	H18	1.117781
O17	H19	0.997846
O17	H25	1.017169
H18	O41	1.298355
O20	H22	0.986919
O20	H21	0.963633
O23	H24	0.980779
O26	H28	0.979913
O26	H27	0.958353
O29	H31	0.999911
O29	H30	0.960774
O32	H33	0.988959
O32	H34	0.970550
O35	H37	0.961353
O35	H36	0.973075
O38	H39	0.975703
O38	H40	0.958767
O41	H42	0.994815
O41	H44	0.979883

Total SCF energy

	Value	Units
Total Energy	-1144.67832425	Eh
Nuclear Repulsion	1470.38386110	Eh
Electronic Energy	-2615.06218535	Eh
One Electron Energy	-4493.32469793	Eh
Two Electron Energy	1878.26251258	Eh
Potential Energy	-2282.26727712	Eh
Kinetic Energy	1137.58895286	Eh
Virial Ratio	2.00623193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.39605	-0.43093	-0.03488
y	0.88005	-0.16069	0.71936
z	2.11722	-0.86861	1.24861
μ [Debye]			3.66382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67832425	Eh
Dispersion correction	-0.02053911	Eh
Final Single Point Energy	-1144.55529701	Eh
Nuclear Repulsion	1470.3838611	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF46_orca
O	-0.957047	-3.906490	-1.106944
H	-1.217125	4.590683	-0.085706
H	-3.655563	-0.599768	1.173466
O	3.499927	0.242654	1.112629
H	3.378534	0.502779	0.159014
O	0.053989	-3.962210	1.347928
H	0.677947	-3.214530	1.365727
H	4.431673	0.043798	1.234875
H	0.515667	-4.720855	1.709257
O	-1.241801	3.639998	0.046550
H	-0.815204	3.461813	0.912187
O	-3.025981	-0.243305	0.540802
H	-3.341088	0.674057	0.305671
O	-0.453882	0.309414	1.144507
H	-0.384317	1.064783	1.763187
H	2.261384	-1.172018	1.129070
O	-0.509449	-0.533775	-2.702257
H	-1.398723	-1.044776	-2.254944
H	-0.357660	0.347263	-2.259531
O	1.430938	-1.951106	-1.812288
H	1.205046	-2.874434	-1.968319
H	1.454920	-1.848211	-0.831197
O	1.431480	-1.620302	0.881273
H	0.728955	-0.967275	1.085676
H	0.293195	-1.101999	-2.442349
O	2.547717	2.463032	2.417525
H	3.167524	3.174433	2.247727
H	2.923795	1.653598	2.012809
O	-0.029451	2.734745	2.327624
H	-0.319440	2.977221	3.210879
H	0.969484	2.702524	2.355674
O	0.175322	1.477522	-1.184347
H	-0.023229	1.043965	-0.318178
H	-0.223935	2.358738	-1.106977
O	2.948173	0.903782	-1.362437
H	2.038647	1.248618	-1.386405
H	2.969165	0.173027	-1.986750
O	-3.644622	2.231452	0.025234
H	-2.860526	2.812605	0.008748
H	-4.202044	2.488232	-0.712104
O	-2.333164	-1.728594	-1.670685
H	-1.929319	-2.596958	-1.401363
H	-0.627809	-4.010912	-0.180851
H	-2.679175	-1.277455	-0.872828
H	-1.335103	-4.749230	-1.367099
H	-1.400396	0.054468	1.075370

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	0.988408
O1	H45	0.959592
H2	O10	0.960158
H3	O12	0.961095
O4	H5	0.995883
O4	H8	0.960541
O6	H7	0.973995
O6	H9	0.958774
O10	H11	0.981357
O12	H13	0.998064
O14	H15	0.978870
O14	H46	0.982683
H16	O23	0.975245
O17	H18	1.118937
O17	H19	0.997634
O17	H25	1.017186
H18	O41	1.296976
O20	H22	0.986763
O20	H21	0.963280
O23	H24	0.980697
O26	H28	0.980007
O26	H27	0.958688
O29	H31	0.999848
O29	H30	0.960743
O32	H33	0.988758
O32	H34	0.970533
O35	H37	0.961359
O35	H36	0.972997
O38	H39	0.976124
O38	H40	0.959334
O41	H42	0.994827
O41	H44	0.979707

Total SCF energy

	Value	Units
Total Energy	-1144.67826957	Eh
Nuclear Repulsion	1470.20245465	Eh
Electronic Energy	-2614.88072421	Eh
One Electron Energy	-4492.98261930	Eh
Two Electron Energy	1878.10189509	Eh
Potential Energy	-2282.26461667	Eh
Kinetic Energy	1137.58634710	Eh
Virial Ratio	2.00623418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38824	-0.42909	-0.04084
y	0.89293	-0.16697	0.72595
z	2.12638	-0.87094	1.25544
μ [Debye]			3.68763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67826957	Eh
Dispersion correction	-0.02053021	Eh
Final Single Point Energy	-1144.55529978	Eh
Nuclear Repulsion	1470.20245465	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF46_orca
O	-0.957066	-3.906992	-1.107597
H	-1.217536	4.592203	-0.084080
H	-3.656398	-0.601149	1.174286
O	3.500986	0.245382	1.113109
H	3.378671	0.494195	0.156790
O	0.052114	-3.961003	1.348454
H	0.677101	-3.214257	1.366382
H	4.432305	0.044947	1.236056
H	0.511588	-4.719623	1.712742
O	-1.241930	3.641547	0.047830
H	-0.814731	3.462927	0.913045
O	-3.027296	-0.244343	0.541433
H	-3.341008	0.673444	0.306902
O	-0.454021	0.309694	1.144674
H	-0.385008	1.065152	1.763247
H	2.261966	-1.171240	1.127601
O	-0.509660	-0.535105	-2.702453
H	-1.400041	-1.046159	-2.254180
H	-0.357572	0.346357	-2.261176
O	1.431579	-1.951132	-1.812366
H	1.207855	-2.874719	-1.968604
H	1.455639	-1.848226	-0.831336
O	1.431908	-1.620251	0.881637
H	0.729482	-0.967045	1.085474
H	0.293044	-1.103109	-2.442271
O	2.546990	2.463563	2.417086
H	3.167170	3.174879	2.247284
H	2.923241	1.653976	2.012856
O	-0.030174	2.735228	2.328727
H	-0.319783	2.976944	3.212287
H	0.968687	2.702921	2.356256
O	0.175801	1.478291	-1.185605
H	-0.022620	1.044626	-0.319711
H	-0.224020	2.359162	-1.107857
O	2.951289	0.905002	-1.363498
H	2.042100	1.250278	-1.387677
H	2.971010	0.173970	-1.987625
O	-3.642405	2.231616	0.025565
H	-2.858823	2.813822	0.007444
H	-4.206475	2.488130	-0.707180
O	-2.333815	-1.729580	-1.672349
H	-1.929963	-2.597874	-1.402793
H	-0.627837	-4.010900	-0.181454
H	-2.680818	-1.278519	-0.875068
H	-1.333820	-4.750137	-1.368202
H	-1.400271	0.054118	1.075846

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	0.988397
O1	H45	0.959558
H2	O10	0.960074
H3	O12	0.961032
O4	H5	0.995698
O4	H8	0.960544
O6	H7	0.973940
O6	H9	0.958815
O10	H11	0.981326
O12	H13	0.997874
O14	H15	0.978832
O14	H46	0.982571
H16	O23	0.975246
O17	H18	1.120225
O17	H19	0.997412
O17	H25	1.017181
H18	O41	1.295193
O20	H22	0.986706
O20	H21	0.963055
O23	H24	0.980627
O26	H28	0.979999
O26	H27	0.958867
O29	H31	0.999762
O29	H30	0.960718
O32	H33	0.988539
O32	H34	0.970482
O35	H37	0.961421
O35	H36	0.972844
O38	H39	0.976367
O38	H40	0.959630
O41	H42	0.994832
O41	H44	0.979553

Total SCF energy

	Value	Units
Total Energy	-1144.67819321	Eh
Nuclear Repulsion	1469.90709281	Eh
Electronic Energy	-2614.58528601	Eh
One Electron Energy	-4492.39732773	Eh
Two Electron Energy	1877.81204172	Eh
Potential Energy	-2282.26333192	Eh
Kinetic Energy	1137.58513871	Eh
Virial Ratio	2.00623519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38277	-0.42940	-0.04662
y	0.87996	-0.17003	0.70993
z	2.12763	-0.87279	1.25484
μ [Debye]			3.66654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67819321	Eh
Dispersion correction	-0.02051966	Eh
Final Single Point Energy	-1144.55531495	Eh
Nuclear Repulsion	1469.90709281	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF46_orca
O	-0.957510	-3.907503	-1.108236
H	-1.217906	4.593019	-0.082962
H	-3.656117	-0.602080	1.174012
O	3.501472	0.245663	1.112578
H	3.379826	0.494519	0.156241
O	0.049945	-3.959945	1.348789
H	0.675254	-3.213404	1.366919
H	4.432793	0.045732	1.236190
H	0.508230	-4.718285	1.714947
O	-1.243021	3.642259	0.048931
H	-0.814878	3.463183	0.913584
O	-3.027669	-0.245238	0.540521
H	-3.341260	0.672868	0.307277
O	-0.453949	0.309847	1.144598
H	-0.385325	1.064905	1.763630
H	2.262149	-1.171164	1.127687
O	-0.510184	-0.536095	-2.702224
H	-1.401118	-1.047211	-2.252920
H	-0.357920	0.345764	-2.262174
O	1.432893	-1.950670	-1.812638
H	1.209897	-2.874688	-1.969100
H	1.456736	-1.847642	-0.831580
O	1.432121	-1.620050	0.881482
H	0.729650	-0.966830	1.085386
H	0.292786	-1.103549	-2.442114
O	2.546749	2.463569	2.416836
H	3.166589	3.174704	2.246756
H	2.922888	1.653974	2.012426
O	-0.030703	2.735173	2.329332
H	-0.320334	2.976847	3.212923
H	0.968177	2.702961	2.356848
O	0.176346	1.479124	-1.186502
H	-0.022518	1.045012	-0.321101
H	-0.223646	2.359845	-1.108723
O	2.953080	0.905170	-1.364622
H	2.043943	1.250402	-1.389165
H	2.972587	0.173160	-1.987604
O	-3.641601	2.231455	0.026644
H	-2.857952	2.812943	0.007566
H	-4.206493	2.489528	-0.703855
O	-2.333866	-1.730486	-1.672880
H	-1.929324	-2.598276	-1.402505
H	-0.628559	-4.011096	-0.182009
H	-2.681357	-1.279401	-0.875748
H	-1.333424	-4.751031	-1.368849
H	-1.400033	0.054039	1.075423

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	0.988351
O1	H45	0.959568
H2	O10	0.960193
H3	O12	0.961038
O4	H5	0.995644
O4	H8	0.960526
O6	H7	0.973994
O6	H9	0.958737
O10	H11	0.981325
O12	H13	0.997828
O14	H15	0.978786
O14	H46	0.982496
H16	O23	0.975224
O17	H18	1.121105
O17	H19	0.997248
O17	H25	1.017065
H18	O41	1.293573
O20	H22	0.986741
O20	H21	0.963336
O23	H24	0.980683
O26	H28	0.980037
O26	H27	0.958562
O29	H31	0.999778
O29	H30	0.960742
O32	H33	0.988392
O32	H34	0.970419
O35	H37	0.961419
O35	H36	0.972789
O38	H39	0.976011
O38	H40	0.958819
O41	H42	0.994895
O41	H44	0.979616

Total SCF energy

	Value	Units
Total Energy	-1144.67814792	Eh
Nuclear Repulsion	1469.77801026	Eh
Electronic Energy	-2614.45615818	Eh
One Electron Energy	-4492.13826372	Eh
Two Electron Energy	1877.68210553	Eh
Potential Energy	-2282.26478525	Eh
Kinetic Energy	1137.58663733	Eh
Virial Ratio	2.00623382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38328	-0.43111	-0.04783
y	0.87906	-0.17328	0.70578
z	2.13289	-0.87390	1.25898
μ [Debye]			3.67064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67814792	Eh
Dispersion correction	-0.02051507	Eh
Final Single Point Energy	-1144.55531994	Eh
Nuclear Repulsion	1469.77801026	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF46_orca
O	-0.957510	-3.907503	-1.108236
H	-1.217906	4.593019	-0.082962
H	-3.656117	-0.602080	1.174012
O	3.501472	0.245663	1.112578
H	3.379826	0.494519	0.156241
O	0.049945	-3.959945	1.348789
H	0.675254	-3.213404	1.366919
H	4.432793	0.045732	1.236190
H	0.508230	-4.718285	1.714947
O	-1.243021	3.642259	0.048931
H	-0.814878	3.463183	0.913584
O	-3.027669	-0.245238	0.540521
H	-3.341260	0.672868	0.307277
O	-0.453949	0.309847	1.144598
H	-0.385325	1.064905	1.763630
H	2.262149	-1.171164	1.127687
O	-0.510184	-0.536095	-2.702224
H	-1.401118	-1.047211	-2.252920
H	-0.357920	0.345764	-2.262174
O	1.432893	-1.950670	-1.812638
H	1.209897	-2.874688	-1.969100
H	1.456736	-1.847642	-0.831580
O	1.432121	-1.620050	0.881482
H	0.729650	-0.966830	1.085386
H	0.292786	-1.103549	-2.442114
O	2.546749	2.463569	2.416836
H	3.166589	3.174704	2.246756
H	2.922888	1.653974	2.012426
O	-0.030703	2.735173	2.329332
H	-0.320334	2.976847	3.212923
H	0.968177	2.702961	2.356848
O	0.176346	1.479124	-1.186502
H	-0.022518	1.045012	-0.321101
H	-0.223646	2.359845	-1.108723
O	2.953080	0.905170	-1.364622
H	2.043943	1.250402	-1.389165
H	2.972587	0.173160	-1.987604
O	-3.641601	2.231455	0.026644
H	-2.857952	2.812943	0.007566
H	-4.206493	2.489528	-0.703855
O	-2.333866	-1.730486	-1.672880
H	-1.929324	-2.598276	-1.402505
H	-0.628559	-4.011096	-0.182009
H	-2.681357	-1.279401	-0.875748
H	-1.333424	-4.751031	-1.368849
H	-1.400033	0.054039	1.075423

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	0.988351
O1	H45	0.959568
H2	O10	0.960193
H3	O12	0.961038
O4	H5	0.995644
O4	H8	0.960526
O6	H7	0.973994
O6	H9	0.958737
O10	H11	0.981325
O12	H13	0.997828
O14	H15	0.978786
O14	H46	0.982496
H16	O23	0.975224
O17	H18	1.121105
O17	H19	0.997248
O17	H25	1.017065
H18	O41	1.293573
O20	H22	0.986741
O20	H21	0.963336
O23	H24	0.980683
O26	H28	0.980037
O26	H27	0.958562
O29	H31	0.999778
O29	H30	0.960742
O32	H33	0.988392
O32	H34	0.970419
O35	H37	0.961419
O35	H36	0.972789
O38	H39	0.976011
O38	H40	0.958819
O41	H42	0.994895
O41	H44	0.979616

Total SCF energy

	Value	Units
Total Energy	-1144.67815272	Eh
Nuclear Repulsion	1469.77801026	Eh
Electronic Energy	-2614.45616299	Eh
One Electron Energy	-4492.13855901	Eh
Two Electron Energy	1877.68239602	Eh
Potential Energy	-2282.26508358	Eh
Kinetic Energy	1137.58693085	Eh
Virial Ratio	2.00623356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38328	-0.43108	-0.04780
y	0.87906	-0.17329	0.70577
z	2.13289	-0.87399	1.25890
μ [Debye]			3.67044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67815272	Eh
Dispersion correction	-0.02051507	Eh
Final Single Point Energy	-1144.55532474	Eh
Nuclear Repulsion	1469.77801026	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