/7H2O/7H2O-solo/gas CONF16

Title:	/7H2O/7H2O-solo/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496193
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 CONF16_orca
O	-1.819756	1.739610	-0.393856
H	-1.056677	2.299307	-0.120531
H	-2.522783	2.339248	-0.646833
H	0.484847	0.128491	1.028639
O	-1.189934	-0.414458	1.462980
H	-1.227852	-1.217892	0.926956
O	-0.177608	-0.079156	-1.898767
H	0.547014	0.186071	-1.310819
H	-1.680888	0.249089	0.958147
H	-0.892629	0.524625	-1.644490
O	1.309785	0.422829	0.589331
H	1.863076	-0.378182	0.556379
O	-0.522562	-2.382854	-0.629594
H	-0.451173	-1.587573	-1.216394
H	-0.898106	-3.085699	-1.162062
O	2.092084	-2.258206	0.439832
H	2.038536	-2.638488	1.319147
H	1.237067	-2.466816	0.023197
O	0.452881	2.988019	0.382902
H	1.005381	2.182724	0.414758
H	0.446262	3.322329	1.282070

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	0.985016
O1	H3	0.958024
H4	O11	0.979872
O5	H9	0.967567
O5	H6	0.966574
O7	H8	0.970106
O7	H10	0.969775
O11	H12	0.974082
O13	H14	0.990910
O13	H15	0.958408
O16	H18	0.973733
O16	H17	0.959519
O19	H20	0.977124
O19	H21	0.959328

Total SCF energy

	Value	Units
Total Energy	-533.96695475	Eh
Nuclear Repulsion	394.32223365	Eh
Electronic Energy	-928.28918840	Eh
One Electron Energy	-1521.68304157	Eh
Two Electron Energy	593.39385318	Eh
Potential Energy	-1064.70342953	Eh
Kinetic Energy	530.73647478	Eh
Virial Ratio	2.00608679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16340	0.11787	-1.04552
y	-0.14511	0.12657	-0.01854
z	0.41827	-0.10017	0.31810
μ [Debye]			2.77819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96695475	Eh
Dispersion correction	-0.00776498	Eh
Final Single Point Energy	-533.91437875	Eh
Nuclear Repulsion	394.32223365	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.818961	1.741325	-0.394365
H	-1.056757	2.301005	-0.118335
H	-2.522105	2.339912	-0.649770
H	0.483196	0.127994	1.030605
O	-1.190709	-0.414989	1.462184
H	-1.228238	-1.216440	0.923520
O	-0.179048	-0.079521	-1.898372
H	0.546494	0.187139	-1.312435
H	-1.679848	0.250381	0.958165
H	-0.893655	0.523723	-1.641497
O	1.307657	0.421610	0.590101
H	1.861072	-0.379452	0.559910
O	-0.520332	-2.382360	-0.629206
H	-0.454721	-1.584631	-1.213899
H	-0.895638	-3.085408	-1.161516
O	2.093245	-2.257335	0.439023
H	2.043172	-2.639462	1.316852
H	1.237439	-2.465736	0.024340
O	0.453466	2.985953	0.381334
H	1.004367	2.179657	0.414007
H	0.446869	3.319650	1.280348

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	0.985083
O1	H3	0.958097
H4	O11	0.979791
O5	H9	0.967476
O5	H6	0.966380
O7	H8	0.969970
O7	H10	0.969820
O11	H12	0.974105
O13	H14	0.991233
O13	H15	0.958376
O16	H18	0.973549
O16	H17	0.958703
O19	H20	0.977074
O19	H21	0.958970

Total SCF energy

	Value	Units
Total Energy	-533.96703164	Eh
Nuclear Repulsion	394.43923587	Eh
Electronic Energy	-928.40626751	Eh
One Electron Energy	-1521.91336012	Eh
Two Electron Energy	593.50709261	Eh
Potential Energy	-1064.70871807	Eh
Kinetic Energy	530.74168642	Eh
Virial Ratio	2.00607705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16447	0.11882	-1.04565
y	-0.14236	0.12602	-0.01634
z	0.42358	-0.10229	0.32130
μ [Debye]			2.78077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703164	Eh
Dispersion correction	-0.00776925	Eh
Final Single Point Energy	-533.91439744	Eh
Nuclear Repulsion	394.43923587	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.818302	1.746660	-0.390847
H	-1.053317	2.306553	-0.121827
H	-2.519778	2.341818	-0.659387
H	0.477914	0.123888	1.035498
O	-1.194145	-0.415237	1.460142
H	-1.230082	-1.212840	0.916242
O	-0.187896	-0.079505	-1.896369
H	0.542718	0.188391	-1.317723
H	-1.680546	0.253083	0.957812
H	-0.899126	0.523815	-1.629365
O	1.303336	0.419702	0.598499
H	1.854386	-0.383024	0.563750
O	-0.519335	-2.376970	-0.625209
H	-0.446818	-1.580669	-1.212599
H	-0.887911	-3.083516	-1.157489
O	2.095512	-2.253402	0.436954
H	2.057218	-2.644886	1.309393
H	1.237371	-2.460793	0.027220
O	0.454872	2.979079	0.377789
H	1.001594	2.169896	0.411861
H	0.449297	3.310971	1.276649

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	0.985421
O1	H3	0.958329
H4	O11	0.979692
O5	H9	0.967250
O5	H6	0.966069
O7	H8	0.969740
O7	H10	0.970121
O11	H12	0.974286
O13	H14	0.992160
O13	H15	0.958320
O16	H18	0.973293
O16	H17	0.957014
O19	H20	0.977161
O19	H21	0.958192

Total SCF energy

	Value	Units
Total Energy	-533.96721639	Eh
Nuclear Repulsion	394.78586425	Eh
Electronic Energy	-928.75308064	Eh
One Electron Energy	-1522.59642123	Eh
Two Electron Energy	593.84334059	Eh
Potential Energy	-1064.71665257	Eh
Kinetic Energy	530.74943618	Eh
Virial Ratio	2.00606271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13631	0.11272	-1.02359
y	-0.15646	0.12601	-0.03045
z	0.39796	-0.10108	0.29688
μ [Debye]			2.71008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96721639	Eh
Dispersion correction	-0.00778219	Eh
Final Single Point Energy	-533.91440582	Eh
Nuclear Repulsion	394.78586425	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.817391	1.746007	-0.392882
H	-1.053029	2.305341	-0.120318
H	-2.518358	2.341783	-0.660679
H	0.477390	0.123923	1.036138
O	-1.195087	-0.414740	1.460102
H	-1.231428	-1.213817	0.917915
O	-0.188467	-0.078988	-1.896122
H	0.542756	0.188676	-1.318098
H	-1.683292	0.252396	0.957761
H	-0.899375	0.525276	-1.629815
O	1.303672	0.419808	0.600280
H	1.854855	-0.382896	0.564747
O	-0.517744	-2.376556	-0.625572
H	-0.450510	-1.579625	-1.212699
H	-0.887857	-3.083293	-1.156482
O	2.095910	-2.251805	0.436137
H	2.060297	-2.645844	1.308482
H	1.237675	-2.460893	0.027055
O	0.455476	2.978285	0.377030
H	1.001809	2.168565	0.412123
H	0.449660	3.311410	1.275892

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	0.985594
O1	H3	0.958133
H4	O11	0.979930
O5	H9	0.967347
O5	H6	0.966339
O7	H8	0.969764
O7	H10	0.970281
O11	H12	0.974371
O13	H14	0.992138
O13	H15	0.958293
O16	H18	0.973465
O16	H17	0.957873
O19	H20	0.977424
O19	H21	0.958623

Total SCF energy

	Value	Units
Total Energy	-533.96723777	Eh
Nuclear Repulsion	394.79742128	Eh
Electronic Energy	-928.76465905	Eh
One Electron Energy	-1522.62835474	Eh
Two Electron Energy	593.86369569	Eh
Potential Energy	-1064.71179114	Eh
Kinetic Energy	530.74455337	Eh
Virial Ratio	2.00607201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14212	0.11375	-1.02837
y	-0.16066	0.12610	-0.03457
z	0.40293	-0.10208	0.30085
μ [Debye]			2.72490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96723777	Eh
Dispersion correction	-0.00778119	Eh
Final Single Point Energy	-533.91441512	Eh
Nuclear Repulsion	394.79742128	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.816401	1.744571	-0.396783
H	-1.050715	2.301529	-0.121453
H	-2.513891	2.343438	-0.665799
H	0.475095	0.125604	1.039710
O	-1.199299	-0.414830	1.462470
H	-1.232720	-1.215706	0.921989
O	-0.191184	-0.077008	-1.895688
H	0.542447	0.188666	-1.320010
H	-1.687400	0.251026	0.958050
H	-0.901127	0.528544	-1.628345
O	1.302426	0.419242	0.603557
H	1.854628	-0.383083	0.570706
O	-0.516316	-2.376415	-0.625498
H	-0.454806	-1.578402	-1.211819
H	-0.888020	-3.082747	-1.155812
O	2.098353	-2.249126	0.431831
H	2.067928	-2.646630	1.304256
H	1.237961	-2.457896	0.026032
O	0.457007	2.975298	0.375636
H	1.002196	2.164194	0.414285
H	0.450803	3.312743	1.273686

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	0.986045
O1	H3	0.957864
H4	O11	0.980270
O5	H9	0.967495
O5	H6	0.966767
O7	H8	0.969640
O7	H10	0.970662
O11	H12	0.974542
O13	H14	0.992160
O13	H15	0.958281
O16	H18	0.973926
O16	H17	0.959198
O19	H20	0.978067
O19	H21	0.959376

Total SCF energy

	Value	Units
Total Energy	-533.96725985	Eh
Nuclear Repulsion	394.78086144	Eh
Electronic Energy	-928.74812129	Eh
One Electron Energy	-1522.60414552	Eh
Two Electron Energy	593.85602424	Eh
Potential Energy	-1064.70384813	Eh
Kinetic Energy	530.73658828	Eh
Virial Ratio	2.00608715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13766	0.11283	-1.02484
y	-0.15997	0.12416	-0.03581
z	0.41154	-0.10371	0.30783
μ [Debye]			2.72143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96725985	Eh
Dispersion correction	-0.00777961	Eh
Final Single Point Energy	-533.91442139	Eh
Nuclear Repulsion	394.78086144	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.815026	1.744780	-0.399420
H	-1.049980	2.301048	-0.120664
H	-2.510905	2.344597	-0.670793
H	0.473712	0.123357	1.042715
O	-1.202165	-0.414934	1.463414
H	-1.234845	-1.215734	0.922987
O	-0.193435	-0.076297	-1.895256
H	0.541789	0.189170	-1.321807
H	-1.690085	0.250683	0.958681
H	-0.902699	0.529371	-1.625932
O	1.301901	0.419948	0.610553
H	1.852605	-0.383076	0.568348
O	-0.515319	-2.375635	-0.623949
H	-0.455611	-1.577339	-1.210058
H	-0.886607	-3.082227	-1.154269
O	2.099962	-2.246657	0.430198
H	2.071874	-2.648211	1.300562
H	1.239911	-2.456438	0.024165
O	0.457884	2.972715	0.374489
H	1.002309	2.161050	0.415656
H	0.451697	3.312840	1.271385

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	0.986121
O1	H3	0.957952
H4	O11	0.980116
O5	H9	0.967402
O5	H6	0.966649
O7	H8	0.969469
O7	H10	0.970786
O11	H12	0.974630
O13	H14	0.992152
O13	H15	0.958314
O16	H18	0.973940
O16	H17	0.958941
O19	H20	0.978209
O19	H21	0.959242

Total SCF energy

	Value	Units
Total Energy	-533.96725025	Eh
Nuclear Repulsion	394.80352184	Eh
Electronic Energy	-928.77077209	Eh
One Electron Energy	-1522.64814589	Eh
Two Electron Energy	593.87737380	Eh
Potential Energy	-1064.70521833	Eh
Kinetic Energy	530.73796808	Eh
Virial Ratio	2.00608451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13571	0.11181	-1.02389
y	-0.16543	0.12271	-0.04272
z	0.40030	-0.10243	0.29787
μ [Debye]			2.71259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96725025	Eh
Dispersion correction	-0.00777988	Eh
Final Single Point Energy	-533.91442556	Eh
Nuclear Repulsion	394.80352184	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.813893	1.745551	-0.400180
H	-1.047695	2.301696	-0.124571
H	-2.507752	2.345788	-0.676670
H	0.472731	0.122365	1.048142
O	-1.204533	-0.415638	1.464468
H	-1.238282	-1.215898	0.923925
O	-0.196781	-0.075970	-1.894598
H	0.541148	0.191089	-1.325841
H	-1.692866	0.249944	0.960497
H	-0.904517	0.530455	-1.622633
O	1.299958	0.419169	0.615273
H	1.851226	-0.383329	0.572657
O	-0.515411	-2.374569	-0.621607
H	-0.453956	-1.577206	-1.208502
H	-0.885210	-3.081787	-1.152214
O	2.101585	-2.244232	0.426229
H	2.076317	-2.647345	1.295050
H	1.241847	-2.456461	0.021276
O	0.458810	2.970095	0.373837
H	1.001316	2.157205	0.416948
H	0.452927	3.312082	1.269515

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	0.986061
O1	H3	0.958213
H4	O11	0.979680
O5	H9	0.967189
O5	H6	0.966303
O7	H8	0.969198
O7	H10	0.970879
O11	H12	0.974534
O13	H14	0.991973
O13	H15	0.958359
O16	H18	0.973744
O16	H17	0.958117
O19	H20	0.978244
O19	H21	0.958764

Total SCF energy

	Value	Units
Total Energy	-533.96724148	Eh
Nuclear Repulsion	394.86839837	Eh
Electronic Energy	-928.83563985	Eh
One Electron Energy	-1522.78257811	Eh
Two Electron Energy	593.94693826	Eh
Potential Energy	-1064.71180314	Eh
Kinetic Energy	530.74456166	Eh
Virial Ratio	2.00607200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12555	0.10965	-1.01590
y	-0.16665	0.12063	-0.04602
z	0.39182	-0.10090	0.29092
μ [Debye]			2.68854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96724148	Eh
Dispersion correction	-0.00777953	Eh
Final Single Point Energy	-533.9144314	Eh
Nuclear Repulsion	394.86839837	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.813051	1.746626	-0.403199
H	-1.045821	2.300955	-0.126164
H	-2.503512	2.348599	-0.684508
H	0.470060	0.122087	1.053036
O	-1.209187	-0.417044	1.467740
H	-1.239626	-1.216195	0.925393
O	-0.200429	-0.075547	-1.894820
H	0.540273	0.190624	-1.329835
H	-1.694453	0.249310	0.962055
H	-0.906311	0.531347	-1.618247
O	1.298895	0.418980	0.623588
H	1.848847	-0.384229	0.578306
O	-0.515325	-2.374726	-0.620407
H	-0.454238	-1.576704	-1.206413
H	-0.884860	-3.081423	-1.151831
O	2.104648	-2.242421	0.420344
H	2.084111	-2.647259	1.288411
H	1.242565	-2.453297	0.019744
O	0.460278	2.967659	0.372258
H	0.999739	2.152683	0.418964
H	0.454367	3.312980	1.266588

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	0.986241
O1	H3	0.958250
H4	O11	0.979560
O5	H9	0.967072
O5	H6	0.966286
O7	H8	0.968862
O7	H10	0.971124
O11	H12	0.974496
O13	H14	0.991955
O13	H15	0.958326
O16	H18	0.973723
O16	H17	0.958048
O19	H20	0.978461
O19	H21	0.958701

Total SCF energy

	Value	Units
Total Energy	-533.96717092	Eh
Nuclear Repulsion	394.77410461	Eh
Electronic Energy	-928.74127553	Eh
One Electron Energy	-1522.58273031	Eh
Two Electron Energy	593.84145478	Eh
Potential Energy	-1064.71176413	Eh
Kinetic Energy	530.74459321	Eh
Virial Ratio	2.00607181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11580	0.10701	-1.00879
y	-0.16446	0.11791	-0.04655
z	0.38662	-0.10178	0.28484
μ [Debye]			2.66702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96717092	Eh
Dispersion correction	-0.007777	Eh
Final Single Point Energy	-533.91443833	Eh
Nuclear Repulsion	394.77410461	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.811835	1.746736	-0.405644
H	-1.044546	2.300662	-0.127492
H	-2.500408	2.349169	-0.690146
H	0.469208	0.121916	1.058953
O	-1.212036	-0.417922	1.469543
H	-1.241436	-1.217363	0.927299
O	-0.202350	-0.075480	-1.894662
H	0.540943	0.190963	-1.333533
H	-1.697555	0.247975	0.963543
H	-0.906721	0.532661	-1.616240
O	1.297692	0.419517	0.629432
H	1.847274	-0.383791	0.579812
O	-0.515159	-2.375196	-0.619647
H	-0.456871	-1.576627	-1.205197
H	-0.885294	-3.081768	-1.150822
O	2.106181	-2.239814	0.416913
H	2.089474	-2.648772	1.283703
H	1.243607	-2.451817	0.017709
O	0.461220	2.966071	0.371473
H	1.000363	2.150899	0.421322
H	0.455222	3.314983	1.264690

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	0.986375
O1	H3	0.958123
H4	O11	0.979510
O5	H9	0.967049
O5	H6	0.966436
O7	H8	0.968681
O7	H10	0.971336
O11	H12	0.974580
O13	H14	0.991957
O13	H15	0.958327
O16	H18	0.973829
O16	H17	0.958567
O19	H20	0.978604
O19	H21	0.958964

Total SCF energy

	Value	Units
Total Energy	-533.96711897	Eh
Nuclear Repulsion	394.71766222	Eh
Electronic Energy	-928.68478119	Eh
One Electron Energy	-1522.47624481	Eh
Two Electron Energy	593.79146362	Eh
Potential Energy	-1064.70799280	Eh
Kinetic Energy	530.74087383	Eh
Virial Ratio	2.00607876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11051	0.10568	-1.00483
y	-0.16542	0.11633	-0.04909
z	0.38188	-0.10181	0.28007
μ [Debye]			2.65436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96711897	Eh
Dispersion correction	-0.00777294	Eh
Final Single Point Energy	-533.91444301	Eh
Nuclear Repulsion	394.71766222	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF16_orca
O	-1.811835	1.746736	-0.405644
H	-1.044546	2.300662	-0.127492
H	-2.500408	2.349169	-0.690146
H	0.469208	0.121916	1.058953
O	-1.212036	-0.417922	1.469543
H	-1.241436	-1.217363	0.927299
O	-0.202350	-0.075480	-1.894662
H	0.540943	0.190963	-1.333533
H	-1.697555	0.247975	0.963543
H	-0.906721	0.532661	-1.616240
O	1.297692	0.419517	0.629432
H	1.847274	-0.383791	0.579812
O	-0.515159	-2.375196	-0.619647
H	-0.456871	-1.576627	-1.205197
H	-0.885294	-3.081768	-1.150822
O	2.106181	-2.239814	0.416913
H	2.089474	-2.648772	1.283703
H	1.243607	-2.451817	0.017709
O	0.461220	2.966071	0.371473
H	1.000363	2.150899	0.421322
H	0.455222	3.314983	1.264690

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	0.986375
O1	H3	0.958123
H4	O11	0.979510
O5	H9	0.967049
O5	H6	0.966436
O7	H8	0.968681
O7	H10	0.971336
O11	H12	0.974580
O13	H14	0.991957
O13	H15	0.958327
O16	H18	0.973829
O16	H17	0.958567
O19	H20	0.978604
O19	H21	0.958964

Total SCF energy

	Value	Units
Total Energy	-533.96713509	Eh
Nuclear Repulsion	394.71766222	Eh
Electronic Energy	-928.68479731	Eh
One Electron Energy	-1522.47720578	Eh
Two Electron Energy	593.79240847	Eh
Potential Energy	-1064.70902866	Eh
Kinetic Energy	530.74189357	Eh
Virial Ratio	2.00607685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11051	0.10563	-1.00487
y	-0.16542	0.11629	-0.04913
z	0.38188	-0.10179	0.28009
μ [Debye]			2.65449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96713509	Eh
Dispersion correction	-0.00777294	Eh
Final Single Point Energy	-533.91445913	Eh
Nuclear Repulsion	394.71766222	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