/7H2O/7H2O-solo/gas CONF109

Title:	/7H2O/7H2O-solo/gas CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496175
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.281649	2.639431	-0.616001
H	-1.168524	3.510456	-0.236330
H	-0.392171	2.340729	-0.870419
H	2.545148	-2.444167	0.589346
O	1.250071	1.482222	-0.881917
H	2.094618	1.834867	-1.163922
O	-2.003959	-1.493123	-0.601137
H	-1.980895	-0.753538	0.051676
H	1.367658	1.153965	0.036933
H	-2.214300	-2.277694	-0.089205
O	1.659751	-2.122183	0.762506
H	1.234896	-1.987099	-0.132695
O	0.517290	-1.502526	-1.498432
H	-0.444961	-1.542488	-1.278872
H	0.710808	-0.564692	-1.609075
O	1.293377	0.322423	1.539993
H	1.485834	-0.639832	1.347308
H	1.704034	0.532875	2.387127
O	-1.706828	0.529370	1.146469
H	-1.709884	1.320026	0.573583
H	-0.791902	0.445784	1.444706

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	H2	0.956887
O1	H3	0.972174
H4	O11	0.957907
O5	H9	0.982784
O5	H6	0.957677
O7	H10	0.960140
O7	H8	0.986754
O11	H12	1.000067
O13	H15	0.963962
O13	H14	0.987791
O16	H18	0.964658
O16	H17	1.000051
O19	H20	0.976394
O19	H21	0.965930

Total SCF energy

	Value	Units
Total Energy	-533.96195665	Eh
Nuclear Repulsion	388.98680060	Eh
Electronic Energy	-922.94875725	Eh
One Electron Energy	-1511.30178052	Eh
Two Electron Energy	588.35302327	Eh
Potential Energy	-1064.73570223	Eh
Kinetic Energy	530.77374558	Eh
Virial Ratio	2.00600672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48398	-0.26049	2.22348
y	1.01379	-0.06762	0.94617
z	1.12136	-0.15771	0.96364
μ [Debye]			6.61244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96195665	Eh
Dispersion correction	-0.00721019	Eh
Final Single Point Energy	-533.9128227	Eh
Nuclear Repulsion	388.9868006	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.280054	2.639560	-0.619095
H	-1.164719	3.507739	-0.231538
H	-0.390471	2.340139	-0.872373
H	2.544942	-2.444740	0.591785
O	1.245617	1.476786	-0.882008
H	2.087958	1.833686	-1.166282
O	-2.006031	-1.492150	-0.603078
H	-1.979180	-0.755123	0.052582
H	1.366457	1.150688	0.036255
H	-2.216242	-2.277348	-0.095006
O	1.659445	-2.120795	0.763098
H	1.236755	-1.986797	-0.133430
O	0.517906	-1.500739	-1.498537
H	-0.444597	-1.543811	-1.279453
H	0.708671	-0.561781	-1.607364
O	1.290696	0.323870	1.545101
H	1.491374	-0.635657	1.347744
H	1.702220	0.536344	2.384675
O	-1.705225	0.527835	1.143231
H	-1.704697	1.323806	0.578502
H	-0.792417	0.443292	1.446834

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	H2	0.957725
O1	H3	0.972194
H4	O11	0.958328
O5	H9	0.981911
O5	H6	0.957981
O7	H10	0.958573
O7	H8	0.986823
O11	H12	1.000192
O13	H15	0.964301
O13	H14	0.988061
O16	H18	0.958844
O16	H17	0.999957
O19	H20	0.975955
O19	H21	0.965681

Total SCF energy

	Value	Units
Total Energy	-533.96206124	Eh
Nuclear Repulsion	389.12339232	Eh
Electronic Energy	-923.08545356	Eh
One Electron Energy	-1511.57086715	Eh
Two Electron Energy	588.48541359	Eh
Potential Energy	-1064.74910558	Eh
Kinetic Energy	530.78704435	Eh
Virial Ratio	2.00598172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49820	-0.26047	2.23773
y	1.01690	-0.06623	0.95067
z	1.12827	-0.15698	0.97130
μ [Debye]			6.65476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96206124	Eh
Dispersion correction	-0.00721457	Eh
Final Single Point Energy	-533.9128864	Eh
Nuclear Repulsion	389.12339232	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.278444	2.641303	-0.617646
H	-1.156710	3.507045	-0.225752
H	-0.390810	2.337462	-0.873204
H	2.547226	-2.441814	0.591456
O	1.241595	1.472245	-0.884555
H	2.082297	1.832091	-1.170228
O	-2.007028	-1.491498	-0.604560
H	-1.979227	-0.753863	0.050699
H	1.363407	1.150623	0.034595
H	-2.219042	-2.276283	-0.097823
O	1.661462	-2.118648	0.763711
H	1.237483	-1.985537	-0.132432
O	0.518465	-1.500007	-1.498265
H	-0.444358	-1.543256	-1.280530
H	0.708444	-0.560639	-1.606538
O	1.294743	0.326653	1.547132
H	1.481912	-0.636305	1.355193
H	1.703982	0.539594	2.385003
O	-1.703742	0.525655	1.143526
H	-1.702315	1.318673	0.575079
H	-0.790931	0.441317	1.446771

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	H2	0.958076
O1	H3	0.972380
H4	O11	0.958481
O5	H9	0.981385
O5	H6	0.958060
O7	H10	0.957925
O7	H8	0.987037
O11	H12	1.000274
O13	H15	0.964483
O13	H14	0.988083
O16	H18	0.956477
O16	H17	0.999580
O19	H20	0.975711
O19	H21	0.965554

Total SCF energy

	Value	Units
Total Energy	-533.96208598	Eh
Nuclear Repulsion	389.16812438	Eh
Electronic Energy	-923.13021036	Eh
One Electron Energy	-1511.64887828	Eh
Two Electron Energy	588.51866792	Eh
Potential Energy	-1064.75199727	Eh
Kinetic Energy	530.78991129	Eh
Virial Ratio	2.00597633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48647	-0.25533	2.23114
y	1.01357	-0.06318	0.95039
z	1.12669	-0.15540	0.97129
μ [Debye]			6.64020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96208598	Eh
Dispersion correction	-0.00721879	Eh
Final Single Point Energy	-533.91289636	Eh
Nuclear Repulsion	389.16812438	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.277545	2.642420	-0.615999
H	-1.151556	3.506214	-0.221245
H	-0.391324	2.335857	-0.873613
H	2.546603	-2.441850	0.592811
O	1.238864	1.470608	-0.885327
H	2.079069	1.830262	-1.172485
O	-2.007556	-1.490892	-0.606071
H	-1.979292	-0.753911	0.049953
H	1.361901	1.148943	0.033590
H	-2.221642	-2.276272	-0.100874
O	1.661177	-2.117759	0.764875
H	1.237705	-1.984176	-0.131373
O	0.518708	-1.500260	-1.498115
H	-0.444259	-1.542952	-1.281468
H	0.708901	-0.560911	-1.606311
O	1.291983	0.326942	1.549114
H	1.488470	-0.633208	1.354051
H	1.703170	0.543507	2.385796
O	-1.702800	0.524259	1.143243
H	-1.702128	1.316737	0.574013
H	-0.790042	0.441253	1.447058

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	H2	0.958042
O1	H3	0.972488
H4	O11	0.958447
O5	H9	0.981333
O5	H6	0.957995
O7	H10	0.958060
O7	H8	0.987070
O11	H12	1.000217
O13	H15	0.964498
O13	H14	0.987959
O16	H18	0.957085
O16	H17	0.999272
O19	H20	0.975728
O19	H21	0.965568

Total SCF energy

	Value	Units
Total Energy	-533.96214123	Eh
Nuclear Repulsion	389.21963036	Eh
Electronic Energy	-923.18177159	Eh
One Electron Energy	-1511.75256830	Eh
Two Electron Energy	588.57079671	Eh
Potential Energy	-1064.75193406	Eh
Kinetic Energy	530.78979284	Eh
Virial Ratio	2.00597666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49701	-0.25558	2.24143
y	1.01453	-0.06345	0.95108
z	1.12074	-0.15388	0.96686
μ [Debye]			6.65902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96214123	Eh
Dispersion correction	-0.007221	Eh
Final Single Point Energy	-533.91290874	Eh
Nuclear Repulsion	389.21963036	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.274810	2.643722	-0.613557
H	-1.142002	3.502390	-0.210127
H	-0.390456	2.333412	-0.873383
H	2.547280	-2.438833	0.594264
O	1.233887	1.464336	-0.889808
H	2.072346	1.825732	-1.179479
O	-2.009305	-1.488694	-0.611432
H	-1.977952	-0.756314	0.049548
H	1.358594	1.147271	0.030524
H	-2.228363	-2.276837	-0.111837
O	1.662305	-2.114406	0.767217
H	1.237433	-1.982187	-0.128399
O	0.519929	-1.500984	-1.497629
H	-0.443081	-1.545412	-1.282355
H	0.708170	-0.561192	-1.605345
O	1.291201	0.330258	1.550932
H	1.491288	-0.629084	1.357479
H	1.703003	0.552319	2.387771
O	-1.700954	0.521251	1.140470
H	-1.700914	1.319178	0.578712
H	-0.789195	0.438890	1.448040

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	H2	0.957969
O1	H3	0.972566
H4	O11	0.958304
O5	H9	0.981373
O5	H6	0.957878
O7	H10	0.958515
O7	H8	0.987045
O11	H12	1.000063
O13	H15	0.964493
O13	H14	0.987778
O16	H18	0.958745
O16	H17	0.998897
O19	H20	0.975838
O19	H21	0.965757

Total SCF energy

	Value	Units
Total Energy	-533.96222670	Eh
Nuclear Repulsion	389.32116118	Eh
Electronic Energy	-923.28338788	Eh
One Electron Energy	-1511.95958079	Eh
Two Electron Energy	588.67619291	Eh
Potential Energy	-1064.74843868	Eh
Kinetic Energy	530.78621197	Eh
Virial Ratio	2.00598360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49845	-0.25345	2.24500
y	1.01412	-0.06141	0.95271
z	1.13453	-0.15678	0.97775
μ [Debye]			6.67854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9622267	Eh
Dispersion correction	-0.0072247	Eh
Final Single Point Energy	-533.91291609	Eh
Nuclear Repulsion	389.32116118	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.272527	2.646617	-0.606870
H	-1.129081	3.500580	-0.196763
H	-0.392067	2.329805	-0.872997
H	2.548613	-2.435011	0.597470
O	1.228624	1.459990	-0.893509
H	2.065758	1.820687	-1.187879
O	-2.011071	-1.487315	-0.616887
H	-1.978145	-0.756068	0.045430
H	1.357203	1.144285	0.026640
H	-2.236435	-2.275496	-0.120345
O	1.663818	-2.109979	0.770263
H	1.238880	-1.979467	-0.125452
O	0.520648	-1.503174	-1.496527
H	-0.442835	-1.547002	-1.283888
H	0.708563	-0.563435	-1.605743
O	1.291289	0.335551	1.552893
H	1.491590	-0.624075	1.361760
H	1.703243	0.561015	2.388357
O	-1.699643	0.517439	1.140533
H	-1.700377	1.314517	0.577747
H	-0.787644	0.435360	1.447345

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	H2	0.958132
O1	H3	0.972833
H4	O11	0.958314
O5	H9	0.981263
O5	H6	0.957888
O7	H10	0.958422
O7	H8	0.987153
O11	H12	0.999956
O13	H15	0.964546
O13	H14	0.987641
O16	H18	0.958405
O16	H17	0.998766
O19	H20	0.975737
O19	H21	0.965719

Total SCF energy

	Value	Units
Total Energy	-533.96228143	Eh
Nuclear Repulsion	389.37228223	Eh
Electronic Energy	-923.33456366	Eh
One Electron Energy	-1512.05836527	Eh
Two Electron Energy	588.72380161	Eh
Potential Energy	-1064.74928414	Eh
Kinetic Energy	530.78700271	Eh
Virial Ratio	2.00598221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50123	-0.25153	2.24970
y	1.00503	-0.05929	0.94574
z	1.12526	-0.15400	0.97126
μ [Debye]			6.67624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96228143	Eh
Dispersion correction	-0.00722799	Eh
Final Single Point Energy	-533.91292869	Eh
Nuclear Repulsion	389.37228223	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.269257	2.650445	-0.595636
H	-1.113542	3.497652	-0.176159
H	-0.393464	2.326570	-0.868944
H	2.551012	-2.429033	0.602464
O	1.224504	1.450597	-0.901700
H	2.060018	1.812472	-1.199353
O	-2.012976	-1.485786	-0.626146
H	-1.979371	-0.756014	0.037756
H	1.353383	1.146183	0.022401
H	-2.249860	-2.272783	-0.133428
O	1.666639	-2.103077	0.775934
H	1.239554	-1.976998	-0.119370
O	0.522389	-1.507820	-1.493966
H	-0.441886	-1.551981	-1.285068
H	0.708920	-0.568107	-1.606391
O	1.292751	0.344088	1.552065
H	1.493845	-0.616236	1.364984
H	1.703585	0.572442	2.386463
O	-1.699362	0.511798	1.140197
H	-1.701200	1.309706	0.578675
H	-0.787280	0.430714	1.446760

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	H2	0.958106
O1	H3	0.972937
H4	O11	0.958360
O5	H9	0.981448
O5	H6	0.957932
O7	H10	0.958253
O7	H8	0.987149
O11	H12	0.999933
O13	H15	0.964621
O13	H14	0.987631
O16	H18	0.957680
O16	H17	0.998829
O19	H20	0.975688
O19	H21	0.965634

Total SCF energy

	Value	Units
Total Energy	-533.96233487	Eh
Nuclear Repulsion	389.42403870	Eh
Electronic Energy	-923.38637358	Eh
One Electron Energy	-1512.15983436	Eh
Two Electron Energy	588.77346079	Eh
Potential Energy	-1064.75016839	Eh
Kinetic Energy	530.78783352	Eh
Virial Ratio	2.00598073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49237	-0.24953	2.24284
y	1.00224	-0.05849	0.94375
z	1.12310	-0.15355	0.96955
μ [Debye]			6.65787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96233487	Eh
Dispersion correction	-0.00723043	Eh
Final Single Point Energy	-533.9129406	Eh
Nuclear Repulsion	389.4240387	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.266597	2.654639	-0.581516
H	-1.100949	3.495541	-0.153870
H	-0.395640	2.327136	-0.865119
H	2.554291	-2.421373	0.609454
O	1.222284	1.448249	-0.908194
H	2.057469	1.805426	-1.212498
O	-2.015800	-1.484305	-0.636679
H	-1.980518	-0.757971	0.030676
H	1.357005	1.141997	0.014375
H	-2.265442	-2.270458	-0.148848
O	1.669829	-2.095582	0.782818
H	1.241138	-1.974785	-0.112533
O	0.523796	-1.516120	-1.490534
H	-0.441215	-1.559000	-1.284799
H	0.710727	-0.576943	-1.606928
O	1.294119	0.353900	1.548345
H	1.493580	-0.608048	1.366033
H	1.704115	0.583478	2.382683
O	-1.701267	0.506291	1.139365
H	-1.703238	1.308016	0.583269
H	-0.789287	0.424755	1.445988

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	H2	0.957829
O1	H3	0.972756
H4	O11	0.958367
O5	H9	0.981363
O5	H6	0.957972
O7	H10	0.958299
O7	H8	0.987000
O11	H12	1.000011
O13	H15	0.964647
O13	H14	0.987629
O16	H18	0.957561
O16	H17	0.999183
O19	H20	0.975710
O19	H21	0.965595

Total SCF energy

	Value	Units
Total Energy	-533.96231338	Eh
Nuclear Repulsion	389.35842850	Eh
Electronic Energy	-923.32074188	Eh
One Electron Energy	-1512.02799404	Eh
Two Electron Energy	588.70725216	Eh
Potential Energy	-1064.75155872	Eh
Kinetic Energy	530.78924534	Eh
Virial Ratio	2.00597802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48818	-0.25121	2.23697
y	0.98520	-0.05702	0.92818
z	1.11593	-0.15267	0.96325
μ [Debye]			6.62499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96231338	Eh
Dispersion correction	-0.00722703	Eh
Final Single Point Energy	-533.91295312	Eh
Nuclear Repulsion	389.3584285	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.265980	2.655748	-0.578943
H	-1.101451	3.496020	-0.149804
H	-0.394880	2.329875	-0.862965
H	2.555182	-2.420256	0.612182
O	1.223734	1.447202	-0.910751
H	2.058976	1.805688	-1.213079
O	-2.016542	-1.484361	-0.638304
H	-1.981515	-0.758526	0.029489
H	1.356434	1.143547	0.013053
H	-2.268184	-2.270240	-0.151298
O	1.670095	-2.095572	0.784295
H	1.242224	-1.976148	-0.111676
O	0.524103	-1.518114	-1.488657
H	-0.441066	-1.561148	-1.283500
H	0.710866	-0.579009	-1.605754
O	1.294025	0.354271	1.545975
H	1.495745	-0.607123	1.363209
H	1.705258	0.585029	2.379908
O	-1.703162	0.505684	1.138644
H	-1.704135	1.308202	0.583753
H	-0.791326	0.424072	1.445706

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	H2	0.957751
O1	H3	0.972459
H4	O11	0.958343
O5	H9	0.981443
O5	H6	0.957885
O7	H10	0.958178
O7	H8	0.986920
O11	H12	1.000050
O13	H15	0.964630
O13	H14	0.987670
O16	H18	0.958022
O16	H17	0.999186
O19	H20	0.975674
O19	H21	0.965605

Total SCF energy

	Value	Units
Total Energy	-533.96229816	Eh
Nuclear Repulsion	389.32009239	Eh
Electronic Energy	-923.28239055	Eh
One Electron Energy	-1511.95317649	Eh
Two Electron Energy	588.67078594	Eh
Potential Energy	-1064.75254025	Eh
Kinetic Energy	530.79024208	Eh
Virial Ratio	2.00597610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48841	-0.25329	2.23512
y	0.99073	-0.05854	0.93219
z	1.11928	-0.15402	0.96526
μ [Debye]			6.62647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96229816	Eh
Dispersion correction	-0.00722468	Eh
Final Single Point Energy	-533.91295723	Eh
Nuclear Repulsion	389.32009239	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF109_orca
O	-1.265980	2.655748	-0.578943
H	-1.101451	3.496020	-0.149804
H	-0.394880	2.329875	-0.862965
H	2.555182	-2.420256	0.612182
O	1.223734	1.447202	-0.910751
H	2.058976	1.805688	-1.213079
O	-2.016542	-1.484361	-0.638304
H	-1.981515	-0.758526	0.029489
H	1.356434	1.143547	0.013053
H	-2.268184	-2.270240	-0.151298
O	1.670095	-2.095572	0.784295
H	1.242224	-1.976148	-0.111676
O	0.524103	-1.518114	-1.488657
H	-0.441066	-1.561148	-1.283500
H	0.710866	-0.579009	-1.605754
O	1.294025	0.354271	1.545975
H	1.495745	-0.607123	1.363209
H	1.705258	0.585029	2.379908
O	-1.703162	0.505684	1.138644
H	-1.704135	1.308202	0.583753
H	-0.791326	0.424072	1.445706

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	H2	0.957751
O1	H3	0.972459
H4	O11	0.958343
O5	H9	0.981443
O5	H6	0.957885
O7	H10	0.958178
O7	H8	0.986920
O11	H12	1.000050
O13	H15	0.964630
O13	H14	0.987670
O16	H18	0.958022
O16	H17	0.999186
O19	H20	0.975674
O19	H21	0.965605

Total SCF energy

	Value	Units
Total Energy	-533.96229409	Eh
Nuclear Repulsion	389.32009239	Eh
Electronic Energy	-923.28238647	Eh
One Electron Energy	-1511.95287707	Eh
Two Electron Energy	588.67049060	Eh
Potential Energy	-1064.75228635	Eh
Kinetic Energy	530.78999226	Eh
Virial Ratio	2.00597657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48841	-0.25334	2.23507
y	0.99073	-0.05858	0.93215
z	1.11928	-0.15402	0.96526
μ [Debye]			6.62633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96229409	Eh
Dispersion correction	-0.00722468	Eh
Final Single Point Energy	-533.91295315	Eh
Nuclear Repulsion	389.32009239	Eh

Report data

This HTML file

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