/15H2O/14H2OH3O/gas CONF79

Title:	/15H2O/14H2OH3O/gas CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497105
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 CONF79_orca
O	-0.833143	3.913557	1.757586
H	-2.829290	-2.209543	-1.361769
H	-0.717404	-2.091589	-0.253728
O	1.813482	-0.094857	0.175255
H	1.940875	0.046340	1.128456
O	-0.074073	-2.027068	2.820277
H	-0.055660	-2.678313	3.525505
H	1.218076	-0.870200	0.101329
H	0.635556	-1.379281	3.007781
O	-2.147088	-1.548506	-1.212489
H	-1.655825	-1.449366	-2.091845
O	0.172965	-2.305800	0.089923
H	0.077603	-2.458562	1.049039
O	2.994204	-0.977553	-2.601426
H	2.573048	-1.852715	-2.516309
H	-1.843184	1.953164	-0.289118
O	0.936499	1.886849	-1.217516
H	1.292927	1.153621	-0.624966
H	0.968016	1.541139	-2.150359
O	1.339101	-3.182013	-2.223987
H	1.555655	-4.106989	-2.359120
H	1.004983	-3.089578	-1.311331
O	-1.195667	2.668476	-0.482835
H	-1.081812	3.213207	0.350593
H	-0.114519	2.250154	-0.879707
O	1.668363	0.089531	3.013362
H	1.066816	0.830734	3.264691
H	2.450507	0.158966	3.566401
O	-0.262426	1.881762	3.549960
H	-0.431536	2.133148	4.462464
H	-1.006124	1.254508	3.291258
O	-2.857497	0.619799	0.147072
H	-2.658397	-0.172674	-0.410663
H	-3.787831	0.825685	0.021214
O	1.146956	0.606918	-3.500507
H	1.383927	1.048935	-4.320538
H	1.922208	0.025761	-3.242262
O	-2.024267	0.144338	2.815339
H	-2.387097	0.285214	1.923901
H	-1.581371	-0.716786	2.810849
O	-0.746557	-1.475210	-3.356386
H	-0.221516	-0.675018	-3.536245
H	-0.257338	4.679345	1.793456
H	-0.095090	-2.182414	-3.239492
H	-0.546576	3.290025	2.451694
H	3.196232	-0.702417	-1.700387

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	0.976063
O1	H43	0.958785
H2	O10	0.961589
H3	O12	0.978131
O4	H5	0.971986
O4	H8	0.980372
O6	H7	0.960107
O6	H9	0.978958
O10	H11	1.012144
O12	H13	0.975876
O14	H15	0.974949
O14	H46	0.963528
H16	O23	0.984112
O17	H18	1.007859
O17	H19	0.995342
O17	H25	1.162215
O20	H22	0.976279
O20	H21	0.959551
O23	H24	1.002146
O23	H25	1.225309
O26	H27	0.987121
O26	H28	0.960428
O29	H30	0.961487
O29	H31	1.006708
O32	H34	0.961119
O32	H33	0.989304
O35	H36	0.961241
O35	H37	1.002721
O38	H40	0.968355
O38	H39	0.972704
O41	H42	0.973820
O41	H44	0.968613

Total SCF energy

	Value	Units
Total Energy	-1144.68390086	Eh
Nuclear Repulsion	1464.44166803	Eh
Electronic Energy	-2609.12556889	Eh
One Electron Energy	-4481.30399108	Eh
Two Electron Energy	1872.17842218	Eh
Potential Energy	-2282.26418171	Eh
Kinetic Energy	1137.58028085	Eh
Virial Ratio	2.00624450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13166	-0.05808	0.07358
y	-1.95648	0.94347	-1.01302
z	2.42861	-0.53438	1.89423
μ [Debye]			5.46323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68390086	Eh
Dispersion correction	-0.02008548	Eh
Final Single Point Energy	-1144.55920807	Eh
Nuclear Repulsion	1464.44166803	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF79_orca
O	-0.832274	3.915242	1.757086
H	-2.828519	-2.209646	-1.359958
H	-0.716727	-2.090417	-0.253463
O	1.814795	-0.093806	0.175341
H	1.941346	0.047797	1.128641
O	-0.073802	-2.028734	2.819654
H	-0.056354	-2.680846	3.524076
H	1.222753	-0.871871	0.100847
H	0.636299	-1.381429	3.007560
O	-2.147280	-1.547282	-1.213319
H	-1.656364	-1.450123	-2.093062
O	0.173051	-2.305400	0.090709
H	0.077277	-2.459125	1.049394
O	2.996055	-0.975851	-2.600468
H	2.575110	-1.850918	-2.515133
H	-1.842330	1.953814	-0.289462
O	0.935352	1.886963	-1.216932
H	1.289350	1.152938	-0.624195
H	0.968365	1.541975	-2.150102
O	1.339866	-3.182945	-2.223475
H	1.556800	-4.107631	-2.360792
H	1.005238	-3.091607	-1.310857
O	-1.195532	2.669760	-0.483189
H	-1.081337	3.215481	0.349780
H	-0.114903	2.253356	-0.881438
O	1.668953	0.089726	3.013910
H	1.067341	0.830448	3.266071
H	2.451305	0.158127	3.566624
O	-0.263426	1.881965	3.549963
H	-0.432998	2.133144	4.462479
H	-1.007188	1.255000	3.289983
O	-2.857666	0.621084	0.146821
H	-2.660927	-0.172061	-0.410740
H	-3.787800	0.829122	0.022921
O	1.148980	0.608279	-3.500961
H	1.384840	1.049690	-4.321639
H	1.919528	0.017772	-3.247993
O	-2.023862	0.143828	2.816418
H	-2.387943	0.283763	1.925383
H	-1.581990	-0.717514	2.811821
O	-0.747912	-1.477155	-3.357038
H	-0.222252	-0.677530	-3.537130
H	-0.255834	4.680476	1.796517
H	-0.096733	-2.184685	-3.239024
H	-0.550274	3.291458	2.452647
H	3.196327	-0.699901	-1.699869

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	0.975928
O1	H43	0.958864
H2	O10	0.961413
H3	O12	0.977945
O4	H5	0.972033
O4	H8	0.980535
O6	H7	0.960086
O6	H9	0.979059
O10	H11	1.012120
O12	H13	0.975644
O14	H15	0.974792
O14	H46	0.962983
H16	O23	0.984102
O17	H18	1.007693
O17	H19	0.995446
O17	H25	1.161824
O20	H22	0.976315
O20	H21	0.959667
O23	H24	1.002342
O23	H25	1.224644
O26	H27	0.987011
O26	H28	0.960336
O29	H30	0.961525
O29	H31	1.006904
O32	H34	0.961135
O32	H33	0.989272
O35	H36	0.961242
O35	H37	1.003213
O38	H40	0.968082
O38	H39	0.972667
O41	H42	0.973731
O41	H44	0.968793

Total SCF energy

	Value	Units
Total Energy	-1144.68380746	Eh
Nuclear Repulsion	1464.14688508	Eh
Electronic Energy	-2608.83069253	Eh
One Electron Energy	-4480.72473708	Eh
Two Electron Energy	1871.89404454	Eh
Potential Energy	-2282.26342577	Eh
Kinetic Energy	1137.57961832	Eh
Virial Ratio	2.00624500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12035	-0.05584	0.06451
y	-1.97034	0.94567	-1.02468
z	2.42634	-0.53253	1.89381
μ [Debye]			5.47558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68380746	Eh
Dispersion correction	-0.02007433	Eh
Final Single Point Energy	-1144.55922762	Eh
Nuclear Repulsion	1464.14688508	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF79_orca
O	-0.831736	3.918042	1.756863
H	-2.828253	-2.209520	-1.357065
H	-0.714939	-2.088127	-0.252980
O	1.816304	-0.092813	0.175283
H	1.942116	0.051142	1.128404
O	-0.073308	-2.032156	2.818905
H	-0.056727	-2.685420	3.522225
H	1.223967	-0.870845	0.102117
H	0.636361	-1.384596	3.007753
O	-2.147892	-1.545814	-1.213715
H	-1.657275	-1.451176	-2.093948
O	0.173817	-2.305906	0.091387
H	0.077871	-2.459501	1.049857
O	2.997941	-0.975533	-2.601156
H	2.576511	-1.849824	-2.514332
H	-1.842772	1.956844	-0.289236
O	0.933112	1.885927	-1.218394
H	1.290527	1.153047	-0.626490
H	0.965871	1.541251	-2.151868
O	1.339452	-3.185284	-2.223381
H	1.558653	-4.109140	-2.363292
H	1.006179	-3.095310	-1.310174
O	-1.195065	2.671749	-0.483584
H	-1.079836	3.219546	0.348132
H	-0.116003	2.252195	-0.880241
O	1.669258	0.089846	3.014785
H	1.067799	0.830654	3.266428
H	2.451968	0.157697	3.566893
O	-0.266097	1.882436	3.550249
H	-0.434737	2.133675	4.462936
H	-1.008865	1.253517	3.291238
O	-2.858446	0.623428	0.146805
H	-2.662863	-0.168710	-0.412494
H	-3.788168	0.834057	0.024274
O	1.150255	0.606063	-3.503475
H	1.384922	1.049458	-4.323404
H	1.925503	0.023903	-3.244659
O	-2.024025	0.142586	2.818110
H	-2.388415	0.282346	1.927286
H	-1.582559	-0.718644	2.812679
O	-0.750588	-1.481946	-3.357971
H	-0.225617	-0.682429	-3.539382
H	-0.254663	4.682675	1.800930
H	-0.098690	-2.188779	-3.238308
H	-0.552823	3.292539	2.451897
H	3.198666	-0.698405	-1.701508

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	0.975766
O1	H43	0.958968
H2	O10	0.961221
H3	O12	0.977703
O4	H5	0.972107
O4	H8	0.980587
O6	H7	0.960046
O6	H9	0.979095
O10	H11	1.012162
O12	H13	0.975429
O14	H15	0.974436
O14	H46	0.962526
H16	O23	0.984065
O17	H18	1.007576
O17	H19	0.995615
O17	H25	1.161526
O20	H22	0.976275
O20	H21	0.959757
O23	H24	1.002552
O23	H25	1.223821
O26	H27	0.986850
O26	H28	0.960241
O29	H30	0.961539
O29	H31	1.007140
O32	H34	0.961125
O32	H33	0.989217
O35	H36	0.961224
O35	H37	1.003447
O38	H40	0.967801
O38	H39	0.972564
O41	H42	0.973515
O41	H44	0.968970

Total SCF energy

	Value	Units
Total Energy	-1144.68365074	Eh
Nuclear Repulsion	1463.62328655	Eh
Electronic Energy	-2608.30693728	Eh
One Electron Energy	-4479.68486791	Eh
Two Electron Energy	1871.37793063	Eh
Potential Energy	-2282.26230996	Eh
Kinetic Energy	1137.57865923	Eh
Virial Ratio	2.00624571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12622	-0.05725	0.06897
y	-1.95749	0.94219	-1.01530
z	2.43600	-0.53340	1.90260
μ [Debye]			5.48432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68365074	Eh
Dispersion correction	-0.02005656	Eh
Final Single Point Energy	-1144.55923725	Eh
Nuclear Repulsion	1463.62328655	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF79_orca
O	-0.831748	3.919628	1.757851
H	-2.828752	-2.208319	-1.354941
H	-0.713596	-2.088320	-0.253369
O	1.817013	-0.092455	0.175160
H	1.943574	0.051195	1.128153
O	-0.073123	-2.033992	2.818964
H	-0.055825	-2.688350	3.521241
H	1.223663	-0.869514	0.102597
H	0.636017	-1.386407	3.008361
O	-2.147955	-1.544627	-1.213005
H	-1.657723	-1.451613	-2.093788
O	0.175164	-2.305600	0.091211
H	0.078990	-2.458806	1.049926
O	2.998739	-0.974312	-2.600874
H	2.579030	-1.849467	-2.514613
H	-1.842510	1.958790	-0.288690
O	0.932363	1.885379	-1.219319
H	1.289701	1.152991	-0.626817
H	0.965533	1.540385	-2.152434
O	1.340441	-3.185913	-2.223738
H	1.559566	-4.109529	-2.364372
H	1.006241	-3.096716	-1.310952
O	-1.195007	2.673864	-0.483048
H	-1.079595	3.221364	0.348614
H	-0.116565	2.254078	-0.881188
O	1.668661	0.089988	3.014937
H	1.067028	0.830383	3.266692
H	2.451465	0.158048	3.566960
O	-0.268062	1.882594	3.550722
H	-0.436390	2.134142	4.463317
H	-1.009901	1.252111	3.292902
O	-2.858920	0.625577	0.147011
H	-2.662231	-0.165599	-0.413116
H	-3.788452	0.836302	0.023657
O	1.150161	0.605505	-3.503863
H	1.384599	1.048850	-4.323800
H	1.924349	0.021558	-3.246662
O	-2.025041	0.141490	2.818839
H	-2.388183	0.282412	1.927754
H	-1.583029	-0.719637	2.812751
O	-0.751062	-1.485351	-3.358221
H	-0.227097	-0.685772	-3.541455
H	-0.254613	4.684073	1.802771
H	-0.098350	-2.191233	-3.237947
H	-0.551363	3.292671	2.451030
H	3.199476	-0.697084	-1.700855

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	0.975801
O1	H43	0.958895
H2	O10	0.961310
H3	O12	0.977671
O4	H5	0.972033
O4	H8	0.980383
O6	H7	0.960040
O6	H9	0.978835
O10	H11	1.012303
O12	H13	0.975631
O14	H15	0.974419
O14	H46	0.962904
H16	O23	0.984056
O17	H18	1.007542
O17	H19	0.995402
O17	H25	1.162119
O20	H22	0.976127
O20	H21	0.959615
O23	H24	1.002366
O23	H25	1.223835
O26	H27	0.986675
O26	H28	0.960283
O29	H30	0.961478
O29	H31	1.007127
O32	H34	0.961068
O32	H33	0.989135
O35	H36	0.961152
O35	H37	1.003251
O38	H40	0.967962
O38	H39	0.972504
O41	H42	0.973366
O41	H44	0.968901

Total SCF energy

	Value	Units
Total Energy	-1144.68359125	Eh
Nuclear Repulsion	1463.37726312	Eh
Electronic Energy	-2608.06085437	Eh
One Electron Energy	-4479.19528456	Eh
Two Electron Energy	1871.13443020	Eh
Potential Energy	-2282.26157440	Eh
Kinetic Energy	1137.57798315	Eh
Virial Ratio	2.00624626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12967	-0.05886	0.07081
y	-1.96040	0.94236	-1.01804
z	2.43111	-0.53209	1.89901
μ [Debye]			5.47972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68359125	Eh
Dispersion correction	-0.02004883	Eh
Final Single Point Energy	-1144.55923922	Eh
Nuclear Repulsion	1463.37726312	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF79_orca
O	-0.831748	3.919628	1.757851
H	-2.828752	-2.208319	-1.354941
H	-0.713596	-2.088320	-0.253369
O	1.817013	-0.092455	0.175160
H	1.943574	0.051195	1.128153
O	-0.073123	-2.033992	2.818964
H	-0.055825	-2.688350	3.521241
H	1.223663	-0.869514	0.102597
H	0.636017	-1.386407	3.008361
O	-2.147955	-1.544627	-1.213005
H	-1.657723	-1.451613	-2.093788
O	0.175164	-2.305600	0.091211
H	0.078990	-2.458806	1.049926
O	2.998739	-0.974312	-2.600874
H	2.579030	-1.849467	-2.514613
H	-1.842510	1.958790	-0.288690
O	0.932363	1.885379	-1.219319
H	1.289701	1.152991	-0.626817
H	0.965533	1.540385	-2.152434
O	1.340441	-3.185913	-2.223738
H	1.559566	-4.109529	-2.364372
H	1.006241	-3.096716	-1.310952
O	-1.195007	2.673864	-0.483048
H	-1.079595	3.221364	0.348614
H	-0.116565	2.254078	-0.881188
O	1.668661	0.089988	3.014937
H	1.067028	0.830383	3.266692
H	2.451465	0.158048	3.566960
O	-0.268062	1.882594	3.550722
H	-0.436390	2.134142	4.463317
H	-1.009901	1.252111	3.292902
O	-2.858920	0.625577	0.147011
H	-2.662231	-0.165599	-0.413116
H	-3.788452	0.836302	0.023657
O	1.150161	0.605505	-3.503863
H	1.384599	1.048850	-4.323800
H	1.924349	0.021558	-3.246662
O	-2.025041	0.141490	2.818839
H	-2.388183	0.282412	1.927754
H	-1.583029	-0.719637	2.812751
O	-0.751062	-1.485351	-3.358221
H	-0.227097	-0.685772	-3.541455
H	-0.254613	4.684073	1.802771
H	-0.098350	-2.191233	-3.237947
H	-0.551363	3.292671	2.451030
H	3.199476	-0.697084	-1.700855

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	0.975801
O1	H43	0.958895
H2	O10	0.961310
H3	O12	0.977671
O4	H5	0.972033
O4	H8	0.980383
O6	H7	0.960040
O6	H9	0.978835
O10	H11	1.012303
O12	H13	0.975631
O14	H15	0.974419
O14	H46	0.962904
H16	O23	0.984056
O17	H18	1.007542
O17	H19	0.995402
O17	H25	1.162119
O20	H22	0.976127
O20	H21	0.959615
O23	H24	1.002366
O23	H25	1.223835
O26	H27	0.986675
O26	H28	0.960283
O29	H30	0.961478
O29	H31	1.007127
O32	H34	0.961068
O32	H33	0.989135
O35	H36	0.961152
O35	H37	1.003251
O38	H40	0.967962
O38	H39	0.972504
O41	H42	0.973366
O41	H44	0.968901

Total SCF energy

	Value	Units
Total Energy	-1144.68359296	Eh
Nuclear Repulsion	1463.37726312	Eh
Electronic Energy	-2608.06085608	Eh
One Electron Energy	-4479.19529312	Eh
Two Electron Energy	1871.13443703	Eh
Potential Energy	-2282.26167848	Eh
Kinetic Energy	1137.57808552	Eh
Virial Ratio	2.00624617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12967	-0.05888	0.07079
y	-1.96040	0.94237	-1.01803
z	2.43111	-0.53201	1.89910
μ [Debye]			5.47990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68359296	Eh
Dispersion correction	-0.02004883	Eh
Final Single Point Energy	-1144.55924093	Eh
Nuclear Repulsion	1463.37726312	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