/7H2O/7H2O-solo/gas CONF32

Title:	/7H2O/7H2O-solo/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496243
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 CONF32_orca
O	-0.893848	1.163353	-1.366184
H	-0.334275	1.520435	-0.601930
H	-1.184705	1.921121	-1.876340
H	3.457272	1.032070	-0.529831
O	-0.179947	-2.369638	0.149470
H	0.111264	-2.003859	0.990136
O	-2.409632	-0.502617	0.015879
H	-3.330067	-0.563973	-0.247254
H	-1.056905	-1.981636	0.020924
H	-1.963400	0.137837	-0.592434
O	2.773018	0.577434	-0.037371
H	2.326411	-0.022157	-0.682355
O	1.277520	-0.885570	-1.716429
H	0.582729	-0.245243	-1.914013
H	0.840881	-1.538399	-1.135937
O	-0.859174	-0.010967	2.251782
H	-1.258163	0.166131	3.104623
H	-1.588596	-0.150903	1.623231
O	0.521597	1.887026	0.650926
H	1.416674	1.513605	0.478246
H	0.148904	1.340934	1.363685

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	1.012281
O1	H3	0.958681
H4	O11	0.957817
O5	H6	0.961934
O5	H9	0.967536
O7	H10	0.989621
O7	H8	0.959273
O11	H12	0.987406
O13	H15	0.976632
O13	H14	0.965294
O16	H18	0.972993
O16	H17	0.958068
O19	H21	0.972184
O19	H20	0.985101

Total SCF energy

	Value	Units
Total Energy	-533.96633016	Eh
Nuclear Repulsion	394.92839734	Eh
Electronic Energy	-928.89472750	Eh
One Electron Energy	-1523.11625057	Eh
Two Electron Energy	594.22152306	Eh
Potential Energy	-1064.72969582	Eh
Kinetic Energy	530.76336566	Eh
Virial Ratio	2.00603464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90698	0.12153	-1.78544
y	1.17190	-0.21497	0.95693
z	0.08707	0.05525	0.14232
μ [Debye]			5.16165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96633016	Eh
Dispersion correction	-0.0075087	Eh
Final Single Point Energy	-533.91535369	Eh
Nuclear Repulsion	394.92839734	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.893438	1.162216	-1.367206
H	-0.330667	1.518465	-0.605077
H	-1.183250	1.920220	-1.877428
H	3.456056	1.033597	-0.532202
O	-0.179343	-2.367311	0.149180
H	0.109278	-2.001460	0.990257
O	-2.409921	-0.504086	0.014298
H	-3.330028	-0.562153	-0.245714
H	-1.058196	-1.984266	0.021759
H	-1.965792	0.141762	-0.589623
O	2.773145	0.578724	-0.038027
H	2.327517	-0.023564	-0.681028
O	1.278913	-0.885384	-1.717655
H	0.583527	-0.245773	-1.915461
H	0.842913	-1.538197	-1.136610
O	-0.860008	-0.011203	2.253166
H	-1.258468	0.161702	3.106731
H	-1.589692	-0.150457	1.624987
O	0.521100	1.886923	0.650649
H	1.416147	1.512674	0.479633
H	0.147773	1.342555	1.364194

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	1.012159
O1	H3	0.958586
H4	O11	0.957855
O5	H6	0.961540
O5	H9	0.967131
O7	H10	0.989490
O7	H8	0.957901
O11	H12	0.987312
O13	H15	0.976665
O13	H14	0.965293
O16	H18	0.972851
O16	H17	0.957726
O19	H21	0.972037
O19	H20	0.985098

Total SCF energy

	Value	Units
Total Energy	-533.96629478	Eh
Nuclear Repulsion	394.90281465	Eh
Electronic Energy	-928.86910943	Eh
One Electron Energy	-1523.06542345	Eh
Two Electron Energy	594.19631402	Eh
Potential Energy	-1064.73452188	Eh
Kinetic Energy	530.76822710	Eh
Virial Ratio	2.00602536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90925	0.12243	-1.78681
y	1.16976	-0.21423	0.95553
z	0.09623	0.05385	0.15007
μ [Debye]			5.16446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96629478	Eh
Dispersion correction	-0.00750672	Eh
Final Single Point Energy	-533.9153524	Eh
Nuclear Repulsion	394.90281465	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.890961	1.160724	-1.368986
H	-0.333533	1.518002	-0.603892
H	-1.180791	1.918408	-1.879480
H	3.454211	1.037291	-0.534370
O	-0.179218	-2.364779	0.150747
H	0.105284	-1.994469	0.990778
O	-2.412485	-0.501933	0.014755
H	-3.331640	-0.555260	-0.243892
H	-1.058673	-1.985471	0.019931
H	-1.964035	0.135448	-0.594552
O	2.774066	0.579322	-0.039121
H	2.329147	-0.022948	-0.682306
O	1.281184	-0.887003	-1.719100
H	0.585801	-0.247879	-1.918518
H	0.844541	-1.538652	-1.137244
O	-0.861310	-0.011219	2.256787
H	-1.258870	0.152506	3.112216
H	-1.591392	-0.149648	1.629346
O	0.521634	1.886801	0.650605
H	1.416051	1.511096	0.479515
H	0.148563	1.344648	1.365607

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	1.011802
O1	H3	0.958483
H4	O11	0.957917
O5	H6	0.961105
O5	H9	0.966658
O7	H10	0.989251
O7	H8	0.956341
O11	H12	0.987101
O13	H15	0.976658
O13	H14	0.965300
O16	H18	0.972556
O16	H17	0.957402
O19	H21	0.971771
O19	H20	0.985093

Total SCF energy

	Value	Units
Total Energy	-533.96621173	Eh
Nuclear Repulsion	394.78323318	Eh
Electronic Energy	-928.74944491	Eh
One Electron Energy	-1522.82169199	Eh
Two Electron Energy	594.07224707	Eh
Potential Energy	-1064.73997899	Eh
Kinetic Energy	530.77376725	Eh
Virial Ratio	2.00601470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91539	0.12510	-1.79030
y	1.16467	-0.21258	0.95209
z	0.09303	0.05529	0.14832
μ [Debye]			5.16782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96621173	Eh
Dispersion correction	-0.00750254	Eh
Final Single Point Energy	-533.91535766	Eh
Nuclear Repulsion	394.78323318	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.890112	1.159220	-1.370185
H	-0.332468	1.516222	-0.605331
H	-1.179021	1.917060	-1.881033
H	3.453035	1.039943	-0.534704
O	-0.178925	-2.363751	0.152397
H	0.103621	-1.989204	0.991423
O	-2.414027	-0.502091	0.014373
H	-3.334351	-0.551467	-0.242796
H	-1.058655	-1.986077	0.018328
H	-1.964878	0.136064	-0.593345
O	2.774526	0.579427	-0.039546
H	2.329862	-0.021677	-0.683938
O	1.282548	-0.888588	-1.719838
H	0.587858	-0.248810	-1.919582
H	0.845205	-1.538927	-1.137157
O	-0.862036	-0.012727	2.258226
H	-1.259025	0.146247	3.114994
H	-1.592391	-0.148547	1.630649
O	0.521547	1.886453	0.650485
H	1.416019	1.511010	0.478964
H	0.149251	1.345200	1.366440

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	1.011642
O1	H3	0.958517
H4	O11	0.957931
O5	H6	0.961292
O5	H9	0.966715
O7	H10	0.989089
O7	H8	0.956854
O11	H12	0.987063
O13	H15	0.976589
O13	H14	0.965302
O16	H18	0.972481
O16	H17	0.957562
O19	H21	0.971674
O19	H20	0.985118

Total SCF energy

	Value	Units
Total Energy	-533.96618576	Eh
Nuclear Repulsion	394.70458909	Eh
Electronic Energy	-928.67077485	Eh
One Electron Energy	-1522.66300607	Eh
Two Electron Energy	593.99223122	Eh
Potential Energy	-1064.73837559	Eh
Kinetic Energy	530.77218983	Eh
Virial Ratio	2.00601764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91691	0.12606	-1.79084
y	1.17459	-0.21375	0.96083
z	0.09247	0.05581	0.14828
μ [Debye]			5.17948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96618576	Eh
Dispersion correction	-0.00750076	Eh
Final Single Point Energy	-533.91536246	Eh
Nuclear Repulsion	394.70458909	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.886845	1.154333	-1.373964
H	-0.330295	1.511394	-0.609055
H	-1.173379	1.912231	-1.886330
H	3.449724	1.046729	-0.540114
O	-0.177493	-2.356404	0.155557
H	0.098722	-1.974533	0.994228
O	-2.419655	-0.499643	0.014133
H	-3.343215	-0.540072	-0.240320
H	-1.061015	-1.988367	0.017100
H	-1.968326	0.137906	-0.591828
O	2.775900	0.582810	-0.041735
H	2.333612	-0.023138	-0.683395
O	1.287157	-0.890497	-1.721949
H	0.591704	-0.251935	-1.922752
H	0.850584	-1.539225	-1.137111
O	-0.863760	-0.016949	2.261025
H	-1.258303	0.126789	3.122329
H	-1.595452	-0.150769	1.634778
O	0.521556	1.885665	0.649924
H	1.416180	1.510230	0.479271
H	0.150203	1.348426	1.369026

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	1.011101
O1	H3	0.958661
H4	O11	0.957936
O5	H6	0.962024
O5	H9	0.967074
O7	H8	0.958824
O7	H10	0.988613
O11	H12	0.987177
O13	H15	0.976463
O13	H14	0.965266
O16	H17	0.958212
O16	H18	0.972351
O19	H21	0.971410
O19	H20	0.985102

Total SCF energy

	Value	Units
Total Energy	-533.96614244	Eh
Nuclear Repulsion	394.55481085	Eh
Electronic Energy	-928.52095330	Eh
One Electron Energy	-1522.37289397	Eh
Two Electron Energy	593.85194068	Eh
Potential Energy	-1064.73010536	Eh
Kinetic Energy	530.76396291	Eh
Virial Ratio	2.00603315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92523	0.13007	-1.79516
y	1.17116	-0.21221	0.95895
z	0.09975	0.05453	0.15429
μ [Debye]			5.18799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96614244	Eh
Dispersion correction	-0.00749604	Eh
Final Single Point Energy	-533.91536572	Eh
Nuclear Repulsion	394.55481085	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.886504	1.153128	-1.374413
H	-0.329522	1.510109	-0.609942
H	-1.171826	1.910946	-1.887528
H	3.449418	1.048784	-0.540751
O	-0.177336	-2.354457	0.157170
H	0.097407	-1.970202	0.995098
O	-2.422025	-0.498203	0.014868
H	-3.345048	-0.537570	-0.239920
H	-1.061113	-1.988064	0.017140
H	-1.969734	0.137826	-0.591947
O	2.776642	0.583316	-0.042399
H	2.334279	-0.021767	-0.684755
O	1.288325	-0.891446	-1.721803
H	0.593163	-0.252693	-1.923115
H	0.851278	-1.539350	-1.136432
O	-0.864014	-0.019568	2.261259
H	-1.257528	0.121117	3.123298
H	-1.596387	-0.149718	1.634957
O	0.521748	1.885130	0.649829
H	1.416269	1.509371	0.479268
H	0.150119	1.348291	1.368937

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	1.010980
O1	H3	0.958636
H4	O11	0.957937
O5	H6	0.961904
O5	H9	0.966910
O7	H8	0.958352
O7	H10	0.988597
O11	H12	0.987133
O13	H15	0.976447
O13	H14	0.965289
O16	H17	0.957996
O16	H18	0.972401
O19	H21	0.971298
O19	H20	0.985116

Total SCF energy

	Value	Units
Total Energy	-533.96613127	Eh
Nuclear Repulsion	394.53819901	Eh
Electronic Energy	-928.50433029	Eh
One Electron Energy	-1522.33626765	Eh
Two Electron Energy	593.83193736	Eh
Potential Energy	-1064.73130702	Eh
Kinetic Energy	530.76517575	Eh
Virial Ratio	2.00603083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92516	0.13034	-1.79482
y	1.17469	-0.21283	0.96187
z	0.09596	0.05550	0.15146
μ [Debye]			5.19019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96613127	Eh
Dispersion correction	-0.00749616	Eh
Final Single Point Energy	-533.91536799	Eh
Nuclear Repulsion	394.53819901	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.885323	1.150336	-1.375604
H	-0.332135	1.508431	-0.609102
H	-1.168561	1.907520	-1.890641
H	3.449866	1.052299	-0.542342
O	-0.176853	-2.350057	0.161494
H	0.094694	-1.961184	0.997862
O	-2.427506	-0.494184	0.016319
H	-3.348963	-0.532128	-0.239407
H	-1.060608	-1.986427	0.017996
H	-1.973773	0.140007	-0.591391
O	2.778573	0.584836	-0.043929
H	2.336068	-0.019485	-0.686862
O	1.290466	-0.892798	-1.720033
H	0.595664	-0.254011	-1.922683
H	0.852630	-1.538683	-1.132921
O	-0.864384	-0.024683	2.258867
H	-1.255191	0.108600	3.122684
H	-1.598632	-0.151504	1.633865
O	0.522452	1.883533	0.649281
H	1.417204	1.508804	0.477418
H	0.151929	1.345755	1.367948

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	1.010829
O1	H3	0.958548
H4	O11	0.957900
O5	H6	0.961494
O5	H9	0.966355
O7	H8	0.957036
O7	H10	0.988627
O11	H12	0.987106
O13	H15	0.976508
O13	H14	0.965332
O16	H17	0.957431
O16	H18	0.972539
O19	H21	0.971069
O19	H20	0.985160

Total SCF energy

	Value	Units
Total Energy	-533.96615101	Eh
Nuclear Repulsion	394.59291156	Eh
Electronic Energy	-928.55906257	Eh
One Electron Energy	-1522.44036970	Eh
Two Electron Energy	593.88130712	Eh
Potential Energy	-1064.73696755	Eh
Kinetic Energy	530.77081654	Eh
Virial Ratio	2.00602018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92663	0.13073	-1.79590
y	1.17698	-0.21345	0.96353
z	0.09126	0.05661	0.14787
μ [Debye]			5.19392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96615101	Eh
Dispersion correction	-0.00749931	Eh
Final Single Point Energy	-533.91536802	Eh
Nuclear Repulsion	394.59291156	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.886070	1.148411	-1.376495
H	-0.328969	1.505213	-0.612510
H	-1.165818	1.905843	-1.893063
H	3.449568	1.056343	-0.545732
O	-0.175702	-2.345008	0.165934
H	0.090715	-1.950199	1.001280
O	-2.433496	-0.489716	0.018397
H	-3.354965	-0.524428	-0.237455
H	-1.060785	-1.986779	0.017693
H	-1.976355	0.138113	-0.593235
O	2.780387	0.587623	-0.045641
H	2.338522	-0.019126	-0.686871
O	1.292996	-0.893647	-1.718474
H	0.597818	-0.255653	-1.922424
H	0.855235	-1.537861	-1.129393
O	-0.864808	-0.029587	2.256655
H	-1.252184	0.093030	3.123779
H	-1.601405	-0.152410	1.633499
O	0.522466	1.882003	0.648483
H	1.417791	1.508362	0.476877
H	0.152686	1.344447	1.367511

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	1.010615
O1	H3	0.958543
H4	O11	0.957911
O5	H6	0.961590
O5	H9	0.966269
O7	H8	0.956959
O7	H10	0.988555
O11	H12	0.987201
O13	H15	0.976557
O13	H14	0.965352
O16	H17	0.957601
O16	H18	0.972617
O19	H21	0.970930
O19	H20	0.985222

Total SCF energy

	Value	Units
Total Energy	-533.96616099	Eh
Nuclear Repulsion	394.60589845	Eh
Electronic Energy	-928.57205944	Eh
One Electron Energy	-1522.46668146	Eh
Two Electron Energy	593.89462202	Eh
Potential Energy	-1064.73582439	Eh
Kinetic Energy	530.76966339	Eh
Virial Ratio	2.00602238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92250	0.13088	-1.79161
y	1.16925	-0.21235	0.95690
z	0.08510	0.05840	0.14350
μ [Debye]			5.17563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96616099	Eh
Dispersion correction	-0.00750122	Eh
Final Single Point Energy	-533.91536796	Eh
Nuclear Repulsion	394.60589845	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.885749	1.148745	-1.376717
H	-0.330699	1.506152	-0.611395
H	-1.166709	1.906070	-1.892861
H	3.450283	1.055617	-0.545825
O	-0.174995	-2.345351	0.165393
H	0.090405	-1.951275	1.001722
O	-2.431822	-0.491023	0.017039
H	-3.354856	-0.524517	-0.236893
H	-1.061297	-1.989172	0.017667
H	-1.975882	0.139517	-0.592487
O	2.780639	0.587747	-0.045546
H	2.338658	-0.019502	-0.686273
O	1.292380	-0.892852	-1.718027
H	0.596587	-0.255522	-1.921826
H	0.855385	-1.537871	-1.129299
O	-0.864135	-0.030339	2.256144
H	-1.251943	0.094734	3.122801
H	-1.600452	-0.150754	1.632081
O	0.522527	1.881953	0.648122
H	1.417709	1.507518	0.477684
H	0.151591	1.345099	1.367313

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	1.010712
O1	H3	0.958585
H4	O11	0.957917
O5	H6	0.961862
O5	H9	0.966549
O7	H8	0.957912
O7	H10	0.988425
O11	H12	0.987233
O13	H15	0.976532
O13	H14	0.965325
O16	H17	0.957670
O16	H18	0.972686
O19	H21	0.971103
O19	H20	0.985191

Total SCF energy

	Value	Units
Total Energy	-533.96618956	Eh
Nuclear Repulsion	394.63494267	Eh
Electronic Energy	-928.60113222	Eh
One Electron Energy	-1522.53063936	Eh
Two Electron Energy	593.92950714	Eh
Potential Energy	-1064.73362323	Eh
Kinetic Energy	530.76743367	Eh
Virial Ratio	2.00602666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93017	0.13231	-1.79786
y	1.17224	-0.21271	0.95953
z	0.09122	0.05738	0.14860
μ [Debye]			5.19365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96618956	Eh
Dispersion correction	-0.00750178	Eh
Final Single Point Energy	-533.91537038	Eh
Nuclear Repulsion	394.63494267	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF32_orca
O	-0.885749	1.148745	-1.376717
H	-0.330699	1.506152	-0.611395
H	-1.166709	1.906070	-1.892861
H	3.450283	1.055617	-0.545825
O	-0.174995	-2.345351	0.165393
H	0.090405	-1.951275	1.001722
O	-2.431822	-0.491023	0.017039
H	-3.354856	-0.524517	-0.236893
H	-1.061297	-1.989172	0.017667
H	-1.975882	0.139517	-0.592487
O	2.780639	0.587747	-0.045546
H	2.338658	-0.019502	-0.686273
O	1.292380	-0.892852	-1.718027
H	0.596587	-0.255522	-1.921826
H	0.855385	-1.537871	-1.129299
O	-0.864135	-0.030339	2.256144
H	-1.251943	0.094734	3.122801
H	-1.600452	-0.150754	1.632081
O	0.522527	1.881953	0.648122
H	1.417709	1.507518	0.477684
H	0.151591	1.345099	1.367313

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	1.010712
O1	H3	0.958585
H4	O11	0.957917
O5	H6	0.961862
O5	H9	0.966549
O7	H8	0.957912
O7	H10	0.988425
O11	H12	0.987233
O13	H15	0.976532
O13	H14	0.965325
O16	H17	0.957670
O16	H18	0.972686
O19	H21	0.971103
O19	H20	0.985191

Total SCF energy

	Value	Units
Total Energy	-533.96618004	Eh
Nuclear Repulsion	394.63494267	Eh
Electronic Energy	-928.60112271	Eh
One Electron Energy	-1522.53003151	Eh
Two Electron Energy	593.92890880	Eh
Potential Energy	-1064.73302022	Eh
Kinetic Energy	530.76684018	Eh
Virial Ratio	2.00602777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93017	0.13236	-1.79781
y	1.17224	-0.21276	0.95948
z	0.09122	0.05734	0.14856
μ [Debye]			5.19349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96618004	Eh
Dispersion correction	-0.00750178	Eh
Final Single Point Energy	-533.91536087	Eh
Nuclear Repulsion	394.63494267	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