/7H2O/7H2O-solo/gas CONF56

Title:	/7H2O/7H2O-solo/gas CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496291
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 CONF56_orca
O	-1.120371	2.060888	-1.394737
H	-0.232897	1.701049	-1.537275
H	-1.088258	2.450820	-0.520797
H	1.924118	0.482915	-2.290473
O	1.606794	0.497711	1.373072
H	1.745469	0.658035	0.430015
O	-0.107615	-1.760016	-1.069186
H	-0.416507	-2.416199	-1.696691
H	1.619062	-0.474957	1.456880
H	-0.932690	-1.255308	-0.750118
O	1.312077	0.503596	-1.554156
H	0.869178	-0.370491	-1.519880
O	1.361695	-2.265919	1.239094
H	2.154077	-2.745652	0.994719
H	0.805860	-2.245153	0.439035
O	-2.082969	-0.338933	-0.308411
H	-1.812139	0.038880	0.554972
H	-2.013991	0.446429	-0.882694
O	-0.959079	1.123883	1.697677
H	0.010600	0.927277	1.643055
H	-1.187703	1.091553	2.627272

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	H3	0.957522
O1	H2	0.968200
H4	O11	0.957698
O5	H6	0.966587
O5	H9	0.976349
O7	H10	1.018471
O7	H8	0.959037
O11	H12	0.980491
O13	H14	0.957983
O13	H15	0.974412
O16	H17	0.980572
O16	H18	0.975373
O19	H21	0.957842
O19	H20	0.990916

Total SCF energy

	Value	Units
Total Energy	-533.96710747	Eh
Nuclear Repulsion	396.57497951	Eh
Electronic Energy	-930.54208698	Eh
One Electron Energy	-1526.27565185	Eh
Two Electron Energy	595.73356488	Eh
Potential Energy	-1064.74450308	Eh
Kinetic Energy	530.77739562	Eh
Virial Ratio	2.00600951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18454	-0.15252	1.03202
y	-1.12637	0.07504	-1.05133
z	-0.84791	0.01707	-0.83084
μ [Debye]			4.29907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96710747	Eh
Dispersion correction	-0.00761114	Eh
Final Single Point Energy	-533.91570534	Eh
Nuclear Repulsion	396.57497951	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.122234	2.071682	-1.404743
H	-0.240963	1.695261	-1.548479
H	-1.091636	2.432000	-0.513933
H	1.922312	0.486786	-2.289517
O	1.607670	0.495110	1.376190
H	1.747580	0.658325	0.433727
O	-0.107698	-1.761282	-1.067047
H	-0.410452	-2.417768	-1.697530
H	1.618113	-0.477867	1.457787
H	-0.936085	-1.254110	-0.761289
O	1.314398	0.504836	-1.549276
H	0.865325	-0.366555	-1.521615
O	1.359987	-2.267013	1.238436
H	2.153645	-2.745122	0.994931
H	0.803945	-2.248903	0.438393
O	-2.081286	-0.335816	-0.307294
H	-1.810362	0.038471	0.557852
H	-2.004897	0.449014	-0.881908
O	-0.960095	1.119951	1.700946
H	0.009306	0.926644	1.642945
H	-1.181857	1.106761	2.632779

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	H3	0.961409
O1	H2	0.969016
H4	O11	0.958041
O5	H6	0.966670
O5	H9	0.976448
O7	H10	1.018301
O7	H8	0.959241
O11	H12	0.980691
O13	H14	0.958006
O13	H15	0.974464
O16	H17	0.980800
O16	H18	0.975692
O19	H21	0.957948
O19	H20	0.990187

Total SCF energy

	Value	Units
Total Energy	-533.96716928	Eh
Nuclear Repulsion	396.36156327	Eh
Electronic Energy	-930.32873254	Eh
One Electron Energy	-1525.82763414	Eh
Two Electron Energy	595.49890160	Eh
Potential Energy	-1064.73344553	Eh
Kinetic Energy	530.76627625	Eh
Virial Ratio	2.00603070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18403	-0.15042	1.03360
y	-1.14200	0.07437	-1.06763
z	-0.85756	0.02401	-0.83356
μ [Debye]			4.33075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96716928	Eh
Dispersion correction	-0.00760818	Eh
Final Single Point Energy	-533.91576728	Eh
Nuclear Repulsion	396.36156327	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.125881	2.071037	-1.407665
H	-0.243261	1.699854	-1.557546
H	-1.093971	2.420431	-0.510454
H	1.920429	0.493781	-2.289172
O	1.609156	0.491945	1.378725
H	1.750282	0.657677	0.436865
O	-0.105788	-1.761978	-1.070659
H	-0.414246	-2.416924	-1.700054
H	1.617147	-0.481384	1.458171
H	-0.930725	-1.256918	-0.753592
O	1.311353	0.508887	-1.549596
H	0.874093	-0.368145	-1.517048
O	1.357850	-2.269032	1.236979
H	2.152814	-2.745261	0.994024
H	0.802655	-2.250600	0.436229
O	-2.078154	-0.335241	-0.308032
H	-1.813179	0.039737	0.558982
H	-2.005705	0.449329	-0.883605
O	-0.959037	1.118066	1.700335
H	0.008820	0.919254	1.645539
H	-1.179934	1.125886	2.632932

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	H3	0.963370
O1	H2	0.969154
H4	O11	0.958214
O5	H6	0.966687
O5	H9	0.976599
O7	H10	1.017909
O7	H8	0.959291
O11	H12	0.980531
O13	H14	0.958013
O13	H15	0.974567
O16	H17	0.981088
O16	H18	0.975748
O19	H21	0.958433
O19	H20	0.989584

Total SCF energy

	Value	Units
Total Energy	-533.96723596	Eh
Nuclear Repulsion	396.32917554	Eh
Electronic Energy	-930.29641150	Eh
One Electron Energy	-1525.77054587	Eh
Two Electron Energy	595.47413437	Eh
Potential Energy	-1064.72773916	Eh
Kinetic Energy	530.76050320	Eh
Virial Ratio	2.00604177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18713	-0.15057	1.03656
y	-1.13255	0.07220	-1.06035
z	-0.83977	0.02047	-0.81930
μ [Debye]			4.30611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96723596	Eh
Dispersion correction	-0.00760611	Eh
Final Single Point Energy	-533.91580123	Eh
Nuclear Repulsion	396.32917554	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.130238	2.065008	-1.404676
H	-0.245102	1.702237	-1.559772
H	-1.093221	2.419086	-0.510820
H	1.919709	0.497946	-2.288686
O	1.610015	0.487945	1.382569
H	1.752331	0.657148	0.441566
O	-0.103899	-1.762931	-1.071926
H	-0.412658	-2.417133	-1.701931
H	1.616374	-0.485732	1.458771
H	-0.928428	-1.257984	-0.754641
O	1.312002	0.511431	-1.547989
H	0.871772	-0.364085	-1.519635
O	1.356375	-2.271665	1.236071
H	2.152071	-2.746778	0.993395
H	0.802046	-2.252477	0.434700
O	-2.076866	-0.337229	-0.306976
H	-1.812901	0.038443	0.559919
H	-2.008176	0.446308	-0.884229
O	-0.957733	1.119021	1.698253
H	0.009829	0.918400	1.646609
H	-1.178577	1.143440	2.630786

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	H3	0.962143
O1	H2	0.969084
H4	O11	0.958187
O5	H6	0.966628
O5	H9	0.976675
O7	H10	1.017590
O7	H8	0.959280
O11	H12	0.980375
O13	H14	0.957996
O13	H15	0.974600
O16	H17	0.980976
O16	H18	0.975638
O19	H21	0.958638
O19	H20	0.989491

Total SCF energy

	Value	Units
Total Energy	-533.96726983	Eh
Nuclear Repulsion	396.36786865	Eh
Electronic Energy	-930.33513848	Eh
One Electron Energy	-1525.86127195	Eh
Two Electron Energy	595.52613347	Eh
Potential Energy	-1064.73145634	Eh
Kinetic Energy	530.76418652	Eh
Virial Ratio	2.00603485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18674	-0.15113	1.03561
y	-1.10233	0.06885	-1.03348
z	-0.85285	0.02300	-0.82985
μ [Debye]			4.27538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96726983	Eh
Dispersion correction	-0.00760408	Eh
Final Single Point Energy	-533.91581956	Eh
Nuclear Repulsion	396.36786865	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.140349	2.061638	-1.403690
H	-0.254932	1.701267	-1.561294
H	-1.098922	2.408582	-0.508767
H	1.920767	0.505999	-2.288520
O	1.612084	0.477599	1.392293
H	1.756579	0.652719	0.452973
O	-0.100716	-1.763509	-1.075652
H	-0.409424	-2.416632	-1.706728
H	1.612480	-0.496822	1.462489
H	-0.925068	-1.259997	-0.757633
O	1.311822	0.520348	-1.549156
H	0.873997	-0.355914	-1.519668
O	1.352766	-2.278605	1.232911
H	2.150083	-2.751501	0.991368
H	0.801705	-2.256338	0.429212
O	-2.075425	-0.341874	-0.303880
H	-1.809561	0.031602	0.562804
H	-2.006873	0.440595	-0.882315
O	-0.953553	1.127061	1.692618
H	0.012758	0.917996	1.648446
H	-1.175476	1.186180	2.623548

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	H3	0.960715
O1	H2	0.968850
H4	O11	0.957956
O5	H6	0.966368
O5	H9	0.976946
O7	H10	1.016964
O7	H8	0.959233
O11	H12	0.979998
O13	H14	0.957960
O13	H15	0.974729
O16	H17	0.980464
O16	H18	0.975471
O19	H21	0.958841
O19	H20	0.989655

Total SCF energy

	Value	Units
Total Energy	-533.96725577	Eh
Nuclear Repulsion	396.21347838	Eh
Electronic Energy	-930.18073414	Eh
One Electron Energy	-1525.54324576	Eh
Two Electron Energy	595.36251161	Eh
Potential Energy	-1064.73432870	Eh
Kinetic Energy	530.76707293	Eh
Virial Ratio	2.00602935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19432	-0.15191	1.04240
y	-1.08005	0.06472	-1.01534
z	-0.85315	0.02515	-0.82800
μ [Debye]			4.25559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96725577	Eh
Dispersion correction	-0.00759858	Eh
Final Single Point Energy	-533.91584593	Eh
Nuclear Repulsion	396.21347838	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.146385	2.059555	-1.403968
H	-0.260411	1.701370	-1.563393
H	-1.105304	2.398156	-0.505355
H	1.921637	0.513198	-2.287761
O	1.612579	0.470143	1.399221
H	1.761831	0.648990	0.461521
O	-0.097340	-1.763505	-1.078393
H	-0.406257	-2.415798	-1.710221
H	1.610145	-0.504701	1.465770
H	-0.921826	-1.262294	-0.757901
O	1.312982	0.525042	-1.548047
H	0.874550	-0.350641	-1.522964
O	1.350576	-2.283347	1.229886
H	2.148465	-2.756124	0.989978
H	0.801341	-2.260677	0.424856
O	-2.074200	-0.346094	-0.301690
H	-1.812075	0.028214	0.565317
H	-2.008704	0.437480	-0.879154
O	-0.949695	1.135826	1.688034
H	0.015894	0.922140	1.649026
H	-1.173049	1.213457	2.616596

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	H3	0.961168
O1	H2	0.968846
H4	O11	0.958007
O5	H6	0.966201
O5	H9	0.977116
O7	H10	1.016713
O7	H8	0.959230
O11	H12	0.979629
O13	H14	0.957967
O13	H15	0.974806
O16	H17	0.980060
O16	H18	0.975573
O19	H21	0.958197
O19	H20	0.989720

Total SCF energy

	Value	Units
Total Energy	-533.96724675	Eh
Nuclear Repulsion	396.09756719	Eh
Electronic Energy	-930.06481395	Eh
One Electron Energy	-1525.31409989	Eh
Two Electron Energy	595.24928594	Eh
Potential Energy	-1064.73388179	Eh
Kinetic Energy	530.76663503	Eh
Virial Ratio	2.00603017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18961	-0.15071	1.03890
y	-1.06748	0.05982	-1.00766
z	-0.85215	0.02618	-0.82597
μ [Debye]			4.23567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96724675	Eh
Dispersion correction	-0.0075925	Eh
Final Single Point Energy	-533.91586496	Eh
Nuclear Repulsion	396.09756719	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.158562	2.053984	-1.398702
H	-0.270931	1.702145	-1.564236
H	-1.117385	2.382584	-0.495198
H	1.922721	0.527223	-2.286527
O	1.612985	0.457269	1.411364
H	1.770996	0.640965	0.476384
O	-0.093040	-1.763389	-1.084168
H	-0.400357	-2.413652	-1.718911
H	1.603699	-0.518217	1.472155
H	-0.918944	-1.267006	-0.760996
O	1.313977	0.533419	-1.546530
H	0.882990	-0.345407	-1.523326
O	1.346921	-2.293304	1.223596
H	2.145504	-2.766861	0.987340
H	0.803053	-2.266676	0.414803
O	-2.075553	-0.357045	-0.296529
H	-1.813073	0.020359	0.567860
H	-2.011954	0.427218	-0.873832
O	-0.940774	1.159820	1.677123
H	0.021644	0.928444	1.649500
H	-1.169137	1.268515	2.600187

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	H3	0.962285
O1	H2	0.969062
H4	O11	0.958229
O5	H6	0.965867
O5	H9	0.977422
O7	H10	1.016343
O7	H8	0.959262
O11	H12	0.979093
O13	H14	0.958023
O13	H15	0.975012
O16	H17	0.979029
O16	H18	0.975906
O19	H21	0.957085
O19	H20	0.990225

Total SCF energy

	Value	Units
Total Energy	-533.96720946	Eh
Nuclear Repulsion	395.84599721	Eh
Electronic Energy	-929.81320668	Eh
One Electron Energy	-1524.81494472	Eh
Two Electron Energy	595.00173805	Eh
Potential Energy	-1064.73089228	Eh
Kinetic Energy	530.76368281	Eh
Virial Ratio	2.00603569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19603	-0.15164	1.04439
y	-1.05033	0.05253	-0.99780
z	-0.85492	0.02809	-0.82683
μ [Debye]			4.23042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96720946	Eh
Dispersion correction	-0.00758196	Eh
Final Single Point Energy	-533.915887	Eh
Nuclear Repulsion	395.84599721	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.161694	2.051068	-1.392756
H	-0.273956	1.699877	-1.557536
H	-1.122764	2.377482	-0.488123
H	1.923551	0.531376	-2.286557
O	1.612112	0.453323	1.415817
H	1.773011	0.638717	0.481708
O	-0.090640	-1.763407	-1.088496
H	-0.400338	-2.412030	-1.723757
H	1.601067	-0.522231	1.474199
H	-0.915306	-1.270110	-0.757576
O	1.318169	0.535217	-1.543827
H	0.884071	-0.342085	-1.523899
O	1.345555	-2.297449	1.220234
H	2.144108	-2.771811	0.985472
H	0.803347	-2.269182	0.410361
O	-2.077401	-0.363212	-0.297293
H	-1.816196	0.013905	0.567298
H	-2.012727	0.422436	-0.872849
O	-0.938916	1.165640	1.670423
H	0.023687	0.937657	1.645046
H	-1.163952	1.295205	2.593473

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	H3	0.962508
O1	H2	0.968796
H4	O11	0.958201
O5	H6	0.965826
O5	H9	0.977362
O7	H10	1.016329
O7	H8	0.959261
O11	H12	0.979029
O13	H14	0.958029
O13	H15	0.975030
O16	H17	0.978756
O16	H18	0.976059
O19	H21	0.958879
O19	H20	0.989558

Total SCF energy

	Value	Units
Total Energy	-533.96722594	Eh
Nuclear Repulsion	395.80349606	Eh
Electronic Energy	-929.77072199	Eh
One Electron Energy	-1524.73076449	Eh
Two Electron Energy	594.96004249	Eh
Potential Energy	-1064.72683627	Eh
Kinetic Energy	530.75961033	Eh
Virial Ratio	2.00604344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19297	-0.15249	1.04048
y	-1.02643	0.04667	-0.97975
z	-0.84979	0.02653	-0.82327
μ [Debye]			4.19225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96722594	Eh
Dispersion correction	-0.00758131	Eh
Final Single Point Energy	-533.91588953	Eh
Nuclear Repulsion	395.80349606	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.157792	2.051136	-1.390818
H	-0.270165	1.698807	-1.552358
H	-1.121091	2.381365	-0.487990
H	1.923478	0.527084	-2.286777
O	1.611518	0.457885	1.411624
H	1.770841	0.640645	0.476690
O	-0.092071	-1.763517	-1.087586
H	-0.401019	-2.412507	-1.722801
H	1.602604	-0.517300	1.472539
H	-0.917019	-1.269217	-0.758789
O	1.319318	0.531719	-1.543211
H	0.882660	-0.344523	-1.522992
O	1.346704	-2.294877	1.221136
H	2.144738	-2.769892	0.986034
H	0.803256	-2.267886	0.412221
O	-2.077964	-0.361516	-0.298278
H	-1.816296	0.015068	0.566638
H	-2.013000	0.424411	-0.873371
O	-0.940551	1.165183	1.671316
H	0.021746	0.936606	1.643614
H	-1.165110	1.281717	2.594524

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	H3	0.962027
O1	H2	0.968562
H4	O11	0.958082
O5	H6	0.965861
O5	H9	0.977126
O7	H10	1.016356
O7	H8	0.959237
O11	H12	0.979224
O13	H14	0.958003
O13	H15	0.974889
O16	H17	0.978961
O16	H18	0.976029
O19	H21	0.957246
O19	H20	0.989460

Total SCF energy

	Value	Units
Total Energy	-533.96725933	Eh
Nuclear Repulsion	395.91199075	Eh
Electronic Energy	-929.87925008	Eh
One Electron Energy	-1524.94429018	Eh
Two Electron Energy	595.06504010	Eh
Potential Energy	-1064.73274789	Eh
Kinetic Energy	530.76548856	Eh
Virial Ratio	2.00603236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18803	-0.15165	1.03638
y	-1.03849	0.04969	-0.98880
z	-0.84999	0.02580	-0.82419
μ [Debye]			4.20059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96725933	Eh
Dispersion correction	-0.00758594	Eh
Final Single Point Energy	-533.91589437	Eh
Nuclear Repulsion	395.91199075	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF56_orca
O	-1.157792	2.051136	-1.390818
H	-0.270165	1.698807	-1.552358
H	-1.121091	2.381365	-0.487990
H	1.923478	0.527084	-2.286777
O	1.611518	0.457885	1.411624
H	1.770841	0.640645	0.476690
O	-0.092071	-1.763517	-1.087586
H	-0.401019	-2.412507	-1.722801
H	1.602604	-0.517300	1.472539
H	-0.917019	-1.269217	-0.758789
O	1.319318	0.531719	-1.543211
H	0.882660	-0.344523	-1.522992
O	1.346704	-2.294877	1.221136
H	2.144738	-2.769892	0.986034
H	0.803256	-2.267886	0.412221
O	-2.077964	-0.361516	-0.298278
H	-1.816296	0.015068	0.566638
H	-2.013000	0.424411	-0.873371
O	-0.940551	1.165183	1.671316
H	0.021746	0.936606	1.643614
H	-1.165110	1.281717	2.594524

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	H3	0.962027
O1	H2	0.968562
H4	O11	0.958082
O5	H6	0.965861
O5	H9	0.977126
O7	H10	1.016356
O7	H8	0.959237
O11	H12	0.979224
O13	H14	0.958003
O13	H15	0.974889
O16	H17	0.978961
O16	H18	0.976029
O19	H21	0.957246
O19	H20	0.989460

Total SCF energy

	Value	Units
Total Energy	-533.96726138	Eh
Nuclear Repulsion	395.91199075	Eh
Electronic Energy	-929.87925213	Eh
One Electron Energy	-1524.94441356	Eh
Two Electron Energy	595.06516143	Eh
Potential Energy	-1064.73287961	Eh
Kinetic Energy	530.76561823	Eh
Virial Ratio	2.00603212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18803	-0.15164	1.03638
y	-1.03849	0.04967	-0.98883
z	-0.84999	0.02583	-0.82416
μ [Debye]			4.20060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96726138	Eh
Dispersion correction	-0.00758594	Eh
Final Single Point Energy	-533.91589642	Eh
Nuclear Repulsion	395.91199075	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