/7H2O/7H2O-solo/gas CONF64

Title:	/7H2O/7H2O-solo/gas CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496303
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.937354	0.879281	-1.804661
H	-1.295570	1.203311	-2.632195
H	-1.694949	0.473739	-1.289571
H	2.353465	0.195866	-0.448274
O	-1.164217	-0.234801	1.767960
H	-0.489086	-0.919733	1.629419
O	-2.726696	-0.244607	-0.307377
H	-2.185864	-0.315444	0.535326
H	-0.689054	0.608864	1.608598
H	-3.504896	0.262448	-0.069247
O	2.641431	0.590036	0.386410
H	2.560058	-0.132679	1.015713
O	1.076121	-0.832068	-1.623527
H	1.281300	-1.231031	-2.470463
H	0.327079	-0.202435	-1.770703
O	0.896625	-1.985849	0.890782
H	0.887051	-1.736244	-0.051011
H	0.764952	-2.934399	0.924646
O	0.227592	1.965311	0.871738
H	1.137510	1.629334	0.774358
H	-0.116745	1.989065	-0.027164

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	1.001864
O1	H2	0.958189
H4	O11	0.966950
O5	H6	0.971662
O5	H9	0.981299
O7	H8	1.003825
O7	H10	0.958857
O11	H12	0.961749
O13	H15	0.989526
O13	H14	0.958421
O16	H17	0.974355
O16	H18	0.958244
O19	H20	0.974841
O19	H21	0.962890

Total SCF energy

	Value	Units
Total Energy	-533.96451200	Eh
Nuclear Repulsion	394.74754007	Eh
Electronic Energy	-928.71205208	Eh
One Electron Energy	-1522.68669606	Eh
Two Electron Energy	593.97464399	Eh
Potential Energy	-1064.73422512	Eh
Kinetic Energy	530.76971312	Eh
Virial Ratio	2.00601918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57579	0.14684	-0.42895
y	-1.15194	0.08176	-1.07018
z	-2.19179	0.18639	-2.00539
μ [Debye]			5.87968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.964512	Eh
Dispersion correction	-0.00751573	Eh
Final Single Point Energy	-533.91461437	Eh
Nuclear Repulsion	394.74754007	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.936974	0.879576	-1.803137
H	-1.295173	1.204259	-2.630445
H	-1.694911	0.474920	-1.288004
H	2.358237	0.193417	-0.449406
O	-1.164965	-0.234717	1.768135
H	-0.489127	-0.918766	1.630130
O	-2.728373	-0.245002	-0.307245
H	-2.188148	-0.313061	0.535663
H	-0.691300	0.609301	1.606291
H	-3.506985	0.261869	-0.070363
O	2.639184	0.590405	0.386161
H	2.561281	-0.132740	1.014925
O	1.076177	-0.832325	-1.624269
H	1.281562	-1.231325	-2.470399
H	0.325898	-0.204321	-1.771307
O	0.892228	-1.985337	0.889906
H	0.893401	-1.739455	-0.052731
H	0.768219	-2.934271	0.925500
O	0.227588	1.966630	0.872175
H	1.137808	1.631461	0.775795
H	-0.116873	1.987442	-0.026615

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	1.001787
O1	H2	0.958209
H4	O11	0.966800
O5	H6	0.971455
O5	H9	0.981284
O7	H8	1.003478
O7	H10	0.958785
O11	H12	0.961432
O13	H15	0.989408
O13	H14	0.957768
O16	H17	0.974179
O16	H18	0.957664
O19	H20	0.974745
O19	H21	0.962762

Total SCF energy

	Value	Units
Total Energy	-533.96449915	Eh
Nuclear Repulsion	394.75124917	Eh
Electronic Energy	-928.71574832	Eh
One Electron Energy	-1522.70050575	Eh
Two Electron Energy	593.98475743	Eh
Potential Energy	-1064.73874659	Eh
Kinetic Energy	530.77424744	Eh
Virial Ratio	2.00601056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55422	0.14434	-0.40988
y	-1.15676	0.08228	-1.07448
z	-2.19279	0.18567	-2.00711
μ [Debye]			5.87974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96449915	Eh
Dispersion correction	-0.00751284	Eh
Final Single Point Energy	-533.914612	Eh
Nuclear Repulsion	394.75124917	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.936538	0.879076	-1.802085
H	-1.294313	1.204943	-2.629124
H	-1.694760	0.473487	-1.288275
H	2.357352	0.195269	-0.448944
O	-1.165069	-0.234327	1.767772
H	-0.490086	-0.919024	1.628499
O	-2.729675	-0.244535	-0.307130
H	-2.188880	-0.314211	0.535184
H	-0.690486	0.609277	1.606659
H	-3.507678	0.262779	-0.069219
O	2.641122	0.590473	0.386450
H	2.559980	-0.132345	1.015100
O	1.077017	-0.833871	-1.625024
H	1.281227	-1.232327	-2.471615
H	0.327849	-0.204197	-1.770826
O	0.894311	-1.985387	0.889803
H	0.889083	-1.738413	-0.052426
H	0.769675	-2.934160	0.925476
O	0.227713	1.967213	0.871784
H	1.137606	1.631067	0.775728
H	-0.116696	1.987171	-0.027025

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	1.001700
O1	H2	0.958220
H4	O11	0.966744
O5	H6	0.971498
O5	H9	0.981251
O7	H8	1.003398
O7	H10	0.958779
O11	H12	0.961380
O13	H15	0.989444
O13	H14	0.957698
O16	H17	0.974073
O16	H18	0.957589
O19	H20	0.974744
O19	H21	0.962743

Total SCF energy

	Value	Units
Total Energy	-533.96448220	Eh
Nuclear Repulsion	394.69139634	Eh
Electronic Energy	-928.65587854	Eh
One Electron Energy	-1522.57327903	Eh
Two Electron Energy	593.91740049	Eh
Potential Energy	-1064.73880687	Eh
Kinetic Energy	530.77432468	Eh
Virial Ratio	2.00601038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56425	0.14515	-0.41910
y	-1.15529	0.08179	-1.07350
z	-2.19239	0.18517	-2.00723
μ [Debye]			5.88305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9644822	Eh
Dispersion correction	-0.0075127	Eh
Final Single Point Energy	-533.91461703	Eh
Nuclear Repulsion	394.69139634	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.936026	0.878289	-1.801211
H	-1.293528	1.206187	-2.627557
H	-1.695163	0.475060	-1.287113
H	2.358207	0.196301	-0.448793
O	-1.165583	-0.234157	1.767234
H	-0.490831	-0.919177	1.628252
O	-2.731207	-0.244257	-0.307329
H	-2.190676	-0.314679	0.534979
H	-0.690262	0.609320	1.607891
H	-3.509167	0.263127	-0.069253
O	2.641848	0.590385	0.387176
H	2.559290	-0.132948	1.015257
O	1.078030	-0.834730	-1.626062
H	1.281192	-1.233780	-2.472928
H	0.328095	-0.205988	-1.770988
O	0.894530	-1.984821	0.889488
H	0.889669	-1.738595	-0.053006
H	0.771901	-2.934066	0.926053
O	0.227434	1.966820	0.871351
H	1.137767	1.632126	0.774905
H	-0.116769	1.987540	-0.027586

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	1.001588
O1	H2	0.958213
H4	O11	0.966746
O5	H6	0.971524
O5	H9	0.981210
O7	H8	1.003302
O7	H10	0.958822
O11	H12	0.961516
O13	H15	0.989304
O13	H14	0.957965
O16	H17	0.974138
O16	H18	0.957831
O19	H20	0.974694
O19	H21	0.962805

Total SCF energy

	Value	Units
Total Energy	-533.96446372	Eh
Nuclear Repulsion	394.65242186	Eh
Electronic Energy	-928.61688558	Eh
One Electron Energy	-1522.49954045	Eh
Two Electron Energy	593.88265487	Eh
Potential Energy	-1064.73703809	Eh
Kinetic Energy	530.77257437	Eh
Virial Ratio	2.00601367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56461	0.14515	-0.41947
y	-1.15251	0.08131	-1.07120
z	-2.19009	0.18480	-2.00529
μ [Debye]			5.87623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96446372	Eh
Dispersion correction	-0.00751069	Eh
Final Single Point Energy	-533.91460875	Eh
Nuclear Repulsion	394.65242186	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.935888	0.878952	-1.799434
H	-1.292763	1.207008	-2.625977
H	-1.694995	0.473216	-1.287431
H	2.359544	0.196111	-0.448909
O	-1.165893	-0.234159	1.767281
H	-0.490979	-0.918911	1.627817
O	-2.732783	-0.243982	-0.306998
H	-2.192410	-0.313954	0.535327
H	-0.691208	0.609509	1.607260
H	-3.510542	0.263962	-0.069395
O	2.641982	0.590375	0.387347
H	2.559201	-0.133095	1.015359
O	1.077947	-0.835783	-1.626749
H	1.280936	-1.234377	-2.474011
H	0.329117	-0.205825	-1.771302
O	0.895492	-1.984541	0.889323
H	0.890792	-1.738696	-0.053318
H	0.773108	-2.933885	0.926362
O	0.227359	1.967604	0.870952
H	1.137467	1.632164	0.775392
H	-0.116729	1.986261	-0.028134

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	1.001505
O1	H2	0.958203
H4	O11	0.966716
O5	H6	0.971517
O5	H9	0.981177
O7	H8	1.003200
O7	H10	0.958839
O11	H12	0.961593
O13	H15	0.989186
O13	H14	0.958089
O16	H17	0.974184
O16	H18	0.957916
O19	H20	0.974653
O19	H21	0.962860

Total SCF energy

	Value	Units
Total Energy	-533.96447550	Eh
Nuclear Repulsion	394.61061596	Eh
Electronic Energy	-928.57509145	Eh
One Electron Energy	-1522.41582329	Eh
Two Electron Energy	593.84073183	Eh
Potential Energy	-1064.73629809	Eh
Kinetic Energy	530.77182260	Eh
Virial Ratio	2.00601511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56259	0.14495	-0.41764
y	-1.15485	0.08137	-1.07349
z	-2.19277	0.18442	-2.00836
μ [Debye]			5.88485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9644755	Eh
Dispersion correction	-0.00750951	Eh
Final Single Point Energy	-533.91462506	Eh
Nuclear Repulsion	394.61061596	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.935810	0.878744	-1.800156
H	-1.293419	1.206351	-2.626535
H	-1.694891	0.475474	-1.286163
H	2.359651	0.195877	-0.448791
O	-1.166192	-0.234568	1.767293
H	-0.490948	-0.918927	1.627727
O	-2.733098	-0.243538	-0.307222
H	-2.192346	-0.313850	0.534792
H	-0.692241	0.609253	1.605967
H	-3.511066	0.263716	-0.068957
O	2.642539	0.590301	0.387173
H	2.559429	-0.132853	1.015400
O	1.078230	-0.835891	-1.626860
H	1.281305	-1.234881	-2.473725
H	0.328419	-0.207178	-1.771622
O	0.896899	-1.984569	0.889483
H	0.891022	-1.738109	-0.052968
H	0.772956	-2.933548	0.925998
O	0.227635	1.967753	0.871570
H	1.137453	1.631651	0.775714
H	-0.116772	1.986745	-0.027354

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	1.001509
O1	H2	0.958182
H4	O11	0.966660
O5	H6	0.971484
O5	H9	0.981167
O7	H8	1.003167
O7	H10	0.958807
O11	H12	0.961524
O13	H15	0.989168
O13	H14	0.957921
O16	H17	0.974162
O16	H18	0.957735
O19	H20	0.974639
O19	H21	0.962830

Total SCF energy

	Value	Units
Total Energy	-533.96446328	Eh
Nuclear Repulsion	394.57346205	Eh
Electronic Energy	-928.53792533	Eh
One Electron Energy	-1522.33665406	Eh
Two Electron Energy	593.79872874	Eh
Potential Energy	-1064.73736848	Eh
Kinetic Energy	530.77290520	Eh
Virial Ratio	2.00601304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56755	0.14519	-0.42236
y	-1.15427	0.08165	-1.07262
z	-2.19167	0.18435	-2.00732
μ [Debye]			5.88373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96446328	Eh
Dispersion correction	-0.00750876	Eh
Final Single Point Energy	-533.91463142	Eh
Nuclear Repulsion	394.57346205	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.935955	0.878502	-1.800073
H	-1.293249	1.207030	-2.626244
H	-1.695211	0.474590	-1.286907
H	2.359754	0.196375	-0.448835
O	-1.166655	-0.234433	1.766880
H	-0.491943	-0.919411	1.627969
O	-2.733714	-0.243180	-0.307333
H	-2.192706	-0.314084	0.534424
H	-0.691389	0.608886	1.606927
H	-3.511219	0.264597	-0.068746
O	2.642684	0.590251	0.387357
H	2.559489	-0.133243	1.015075
O	1.078167	-0.836360	-1.626935
H	1.280853	-1.235260	-2.473790
H	0.328959	-0.206859	-1.771526
O	0.896067	-1.984160	0.889537
H	0.891584	-1.738548	-0.053110
H	0.774880	-2.933411	0.926470
O	0.227331	1.967030	0.871559
H	1.137644	1.632278	0.775542
H	-0.116615	1.987361	-0.027474

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	1.001476
O1	H2	0.958200
H4	O11	0.966646
O5	H6	0.971456
O5	H9	0.981147
O7	H8	1.003131
O7	H10	0.958788
O11	H12	0.961455
O13	H15	0.989187
O13	H14	0.957792
O16	H17	0.974130
O16	H18	0.957668
O19	H20	0.974653
O19	H21	0.962794

Total SCF energy

	Value	Units
Total Energy	-533.96446200	Eh
Nuclear Repulsion	394.57756592	Eh
Electronic Energy	-928.54202792	Eh
One Electron Energy	-1522.34892506	Eh
Two Electron Energy	593.80689715	Eh
Potential Energy	-1064.73846611	Eh
Kinetic Energy	530.77400411	Eh
Virial Ratio	2.00601095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56186	0.14506	-0.41680
y	-1.15282	0.08179	-1.07102
z	-2.19095	0.18457	-2.00638
μ [Debye]			5.87720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.964462	Eh
Dispersion correction	-0.00750799	Eh
Final Single Point Energy	-533.91463427	Eh
Nuclear Repulsion	394.57756592	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF64_orca
O	-0.935955	0.878502	-1.800073
H	-1.293249	1.207030	-2.626244
H	-1.695211	0.474590	-1.286907
H	2.359754	0.196375	-0.448835
O	-1.166655	-0.234433	1.766880
H	-0.491943	-0.919411	1.627969
O	-2.733714	-0.243180	-0.307333
H	-2.192706	-0.314084	0.534424
H	-0.691389	0.608886	1.606927
H	-3.511219	0.264597	-0.068746
O	2.642684	0.590251	0.387357
H	2.559489	-0.133243	1.015075
O	1.078167	-0.836360	-1.626935
H	1.280853	-1.235260	-2.473790
H	0.328959	-0.206859	-1.771526
O	0.896067	-1.984160	0.889537
H	0.891584	-1.738548	-0.053110
H	0.774880	-2.933411	0.926470
O	0.227331	1.967030	0.871559
H	1.137644	1.632278	0.775542
H	-0.116615	1.987361	-0.027474

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	1.001476
O1	H2	0.958200
H4	O11	0.966646
O5	H6	0.971456
O5	H9	0.981147
O7	H8	1.003131
O7	H10	0.958788
O11	H12	0.961455
O13	H15	0.989187
O13	H14	0.957792
O16	H17	0.974130
O16	H18	0.957668
O19	H20	0.974653
O19	H21	0.962794

Total SCF energy

	Value	Units
Total Energy	-533.96444122	Eh
Nuclear Repulsion	394.57756592	Eh
Electronic Energy	-928.54200713	Eh
One Electron Energy	-1522.34860418	Eh
Two Electron Energy	593.80659705	Eh
Potential Energy	-1064.73810174	Eh
Kinetic Energy	530.77366052	Eh
Virial Ratio	2.00601157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56186	0.14482	-0.41704
y	-1.15282	0.08173	-1.07109
z	-2.19095	0.18459	-2.00636
μ [Debye]			5.87736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96444122	Eh
Dispersion correction	-0.00750799	Eh
Final Single Point Energy	-533.91461349	Eh
Nuclear Repulsion	394.57756592	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