/7H2O/7H2O-solo/gas CONF46

Title:	/7H2O/7H2O-solo/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496271
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.636193	0.708083	-1.176547
H	-1.213656	1.108309	-0.398299
H	-0.971628	0.087359	-1.500111
H	0.608162	-2.247984	-1.552429
O	-3.110300	-1.108324	0.256572
H	-3.568608	-1.716263	-0.324129
O	-0.554328	-1.534036	1.202587
H	-1.508858	-1.570120	0.989093
H	-2.743886	-0.405344	-0.321073
H	-0.426758	-0.617624	1.498671
O	0.540685	-1.376090	-1.160751
H	0.165906	-1.505856	-0.239735
O	2.703832	0.231067	-1.222327
H	2.595380	0.710525	-2.045805
H	1.964713	-0.417746	-1.200335
O	-0.284579	1.303343	1.284832
H	0.669905	1.544916	1.168052
H	-0.656887	1.935900	1.901212
O	2.273289	1.810483	0.880495
H	2.850185	1.482315	1.571994
H	2.492908	1.271600	0.081463

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	0.971796
O1	H3	0.965214
H4	O11	0.958209
O5	H9	0.980874
O5	H6	0.957523
O7	H8	0.978779
O7	H10	0.971468
O11	H12	1.002781
O13	H14	0.959040
O13	H15	0.983737
O16	H17	0.991481
O16	H18	0.958471
O19	H21	0.988473
O19	H20	0.958475

Total SCF energy

	Value	Units
Total Energy	-533.96653814	Eh
Nuclear Repulsion	386.35174662	Eh
Electronic Energy	-920.31828475	Eh
One Electron Energy	-1505.87545477	Eh
Two Electron Energy	585.55717001	Eh
Potential Energy	-1064.74322005	Eh
Kinetic Energy	530.77668191	Eh
Virial Ratio	2.00600979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32634	0.10336	0.42970
y	-0.34049	0.08746	-0.25303
z	-0.41714	0.07762	-0.33952
μ [Debye]			1.53341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96653814	Eh
Dispersion correction	-0.0072283	Eh
Final Single Point Energy	-533.91589519	Eh
Nuclear Repulsion	386.35174662	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.638829	0.706145	-1.176365
H	-1.217082	1.106087	-0.397581
H	-0.972783	0.087852	-1.501718
H	0.607586	-2.251219	-1.548468
O	-3.111631	-1.109141	0.256285
H	-3.567157	-1.717334	-0.326467
O	-0.556588	-1.537077	1.200181
H	-1.511389	-1.568946	0.987344
H	-2.745689	-0.405029	-0.320086
H	-0.425145	-0.621851	1.498066
O	0.534413	-1.376180	-1.163339
H	0.172006	-1.502185	-0.236528
O	2.700569	0.230213	-1.221451
H	2.610147	0.706432	-2.048893
H	1.954748	-0.410513	-1.205999
O	-0.282402	1.304862	1.285917
H	0.673343	1.542852	1.172894
H	-0.655411	1.937318	1.901631
O	2.273811	1.812183	0.879697
H	2.852523	1.491511	1.573827
H	2.494245	1.268538	0.084476

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	0.971766
O1	H3	0.965276
H4	O11	0.958839
O5	H9	0.980760
O5	H6	0.957603
O7	H8	0.978754
O7	H10	0.971417
O11	H12	1.003093
O13	H14	0.958969
O13	H15	0.983370
O16	H17	0.991394
O16	H18	0.958248
O19	H21	0.988189
O19	H20	0.958934

Total SCF energy

	Value	Units
Total Energy	-533.96651318	Eh
Nuclear Repulsion	386.30204985	Eh
Electronic Energy	-920.26856304	Eh
One Electron Energy	-1505.78280136	Eh
Two Electron Energy	585.51423832	Eh
Potential Energy	-1064.74176989	Eh
Kinetic Energy	530.77525671	Eh
Virial Ratio	2.00601244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35896	0.09755	0.45651
y	-0.33169	0.08512	-0.24657
z	-0.40732	0.07262	-0.33470
μ [Debye]			1.56938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96651318	Eh
Dispersion correction	-0.00722536	Eh
Final Single Point Energy	-533.91589085	Eh
Nuclear Repulsion	386.30204985	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.642445	0.706067	-1.174436
H	-1.217699	1.104947	-0.396878
H	-0.978445	0.086959	-1.502605
H	0.609357	-2.251215	-1.550631
O	-3.112868	-1.109604	0.257063
H	-3.564196	-1.720066	-0.326751
O	-0.557684	-1.538768	1.199278
H	-1.512429	-1.569042	0.984989
H	-2.746442	-0.406302	-0.319976
H	-0.425623	-0.624925	1.500345
O	0.532540	-1.376861	-1.163903
H	0.161730	-1.506530	-0.240944
O	2.699433	0.229359	-1.218110
H	2.627558	0.700389	-2.050609
H	1.948217	-0.404857	-1.208190
O	-0.278878	1.304576	1.290376
H	0.674618	1.547695	1.169997
H	-0.653454	1.939089	1.902766
O	2.274936	1.814570	0.880723
H	2.856549	1.498768	1.574990
H	2.494509	1.270271	0.085935

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	0.971654
O1	H3	0.965342
H4	O11	0.959142
O5	H9	0.980753
O5	H6	0.957705
O7	H8	0.978966
O7	H10	0.971180
O11	H12	1.003079
O13	H14	0.959213
O13	H15	0.983186
O16	H17	0.991339
O16	H18	0.958089
O19	H21	0.988009
O19	H20	0.959172

Total SCF energy

	Value	Units
Total Energy	-533.96646793	Eh
Nuclear Repulsion	386.18761856	Eh
Electronic Energy	-920.15408649	Eh
One Electron Energy	-1505.56204508	Eh
Two Electron Energy	585.40795859	Eh
Potential Energy	-1064.74158051	Eh
Kinetic Energy	530.77511258	Eh
Virial Ratio	2.00601263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36972	0.09614	0.46586
y	-0.32753	0.08553	-0.24201
z	-0.43245	0.07711	-0.35534
μ [Debye]			1.61131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96646793	Eh
Dispersion correction	-0.00721904	Eh
Final Single Point Energy	-533.91590671	Eh
Nuclear Repulsion	386.18761856	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.644262	0.705889	-1.173321
H	-1.216999	1.106002	-0.397882
H	-0.981471	0.086096	-1.502458
H	0.610813	-2.247603	-1.552656
O	-3.113465	-1.110882	0.257445
H	-3.562120	-1.722119	-0.327602
O	-0.558646	-1.539214	1.197706
H	-1.514094	-1.569681	0.985864
H	-2.748395	-0.405538	-0.318449
H	-0.426306	-0.626406	1.501659
O	0.530232	-1.373839	-1.166452
H	0.157783	-1.505195	-0.244236
O	2.701288	0.227314	-1.215488
H	2.631899	0.694459	-2.049806
H	1.950950	-0.408101	-1.203462
O	-0.278768	1.305075	1.289339
H	0.676611	1.544519	1.175744
H	-0.653600	1.938238	1.903154
O	2.275498	1.817900	0.879824
H	2.859071	1.501809	1.571620
H	2.493258	1.275797	0.082894

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	0.971571
O1	H3	0.965280
H4	O11	0.958702
O5	H9	0.981040
O5	H6	0.957696
O7	H8	0.979125
O7	H10	0.971144
O11	H12	1.003222
O13	H14	0.958710
O13	H15	0.983313
O16	H17	0.991457
O16	H18	0.958208
O19	H21	0.988126
O19	H20	0.958672

Total SCF energy

	Value	Units
Total Energy	-533.96648321	Eh
Nuclear Repulsion	386.16064123	Eh
Electronic Energy	-920.12712444	Eh
One Electron Energy	-1505.51032219	Eh
Two Electron Energy	585.38319775	Eh
Potential Energy	-1064.74178775	Eh
Kinetic Energy	530.77530454	Eh
Virial Ratio	2.00601230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37760	0.09443	0.47203
y	-0.33478	0.08605	-0.24873
z	-0.42760	0.07530	-0.35230
μ [Debye]			1.62514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96648321	Eh
Dispersion correction	-0.00721748	Eh
Final Single Point Energy	-533.91591204	Eh
Nuclear Repulsion	386.16064123	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.646074	0.706571	-1.171435
H	-1.217657	1.105885	-0.396218
H	-0.983543	0.087506	-1.502377
H	0.610052	-2.244516	-1.552968
O	-3.114935	-1.111919	0.257985
H	-3.560999	-1.723821	-0.328310
O	-0.560546	-1.542021	1.195991
H	-1.516225	-1.570840	0.984564
H	-2.749579	-0.405455	-0.316741
H	-0.426521	-0.629963	1.501323
O	0.527324	-1.370437	-1.168687
H	0.159814	-1.501067	-0.244235
O	2.703431	0.224646	-1.213411
H	2.636147	0.689325	-2.048830
H	1.953047	-0.410922	-1.200603
O	-0.277611	1.302157	1.292040
H	0.675209	1.548117	1.170459
H	-0.652783	1.937558	1.903529
O	2.276292	1.820609	0.878477
H	2.859950	1.505917	1.570387
H	2.494484	1.277197	0.082495

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	0.971573
O1	H3	0.965252
H4	O11	0.958400
O5	H9	0.981268
O5	H6	0.957674
O7	H8	0.979211
O7	H10	0.971103
O11	H12	1.003364
O13	H14	0.958321
O13	H15	0.983457
O16	H17	0.991536
O16	H18	0.958336
O19	H21	0.988176
O19	H20	0.958346

Total SCF energy

	Value	Units
Total Energy	-533.96649367	Eh
Nuclear Repulsion	386.11417350	Eh
Electronic Energy	-920.08066717	Eh
One Electron Energy	-1505.41461750	Eh
Two Electron Energy	585.33395033	Eh
Potential Energy	-1064.74161826	Eh
Kinetic Energy	530.77512459	Eh
Virial Ratio	2.00601266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38758	0.09099	0.47856
y	-0.32819	0.08399	-0.24420
z	-0.43236	0.07552	-0.35684
μ [Debye]			1.63939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96649367	Eh
Dispersion correction	-0.00721679	Eh
Final Single Point Energy	-533.9159139	Eh
Nuclear Repulsion	386.1141735	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.647970	0.707371	-1.171109
H	-1.220662	1.105170	-0.394515
H	-0.984662	0.089415	-1.502687
H	0.608490	-2.243864	-1.554256
O	-3.115765	-1.112117	0.258438
H	-3.560742	-1.724639	-0.328051
O	-0.561267	-1.543104	1.195876
H	-1.516608	-1.571115	0.982755
H	-2.749812	-0.406150	-0.316357
H	-0.426688	-0.630896	1.500295
O	0.527921	-1.370382	-1.167742
H	0.158267	-1.502083	-0.244418
O	2.704752	0.223054	-1.212313
H	2.642000	0.686955	-2.048854
H	1.952003	-0.409667	-1.202028
O	-0.277262	1.302569	1.291422
H	0.676107	1.546736	1.172235
H	-0.651885	1.937056	1.904093
O	2.276346	1.822726	0.876282
H	2.860266	1.512441	1.570419
H	2.496446	1.275054	0.083951

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	0.971563
O1	H3	0.965293
H4	O11	0.958569
O5	H9	0.981173
O5	H6	0.957683
O7	H8	0.979225
O7	H10	0.971033
O11	H12	1.003253
O13	H14	0.958615
O13	H15	0.983399
O16	H17	0.991330
O16	H18	0.958270
O19	H21	0.988017
O19	H20	0.958679

Total SCF energy

	Value	Units
Total Energy	-533.96647341	Eh
Nuclear Repulsion	386.05408041	Eh
Electronic Energy	-920.02055382	Eh
One Electron Energy	-1505.29295648	Eh
Two Electron Energy	585.27240266	Eh
Potential Energy	-1064.74119434	Eh
Kinetic Energy	530.77472093	Eh
Virial Ratio	2.00601338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39039	0.08945	0.47984
y	-0.32947	0.08482	-0.24465
z	-0.43210	0.07547	-0.35663
μ [Debye]			1.64193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96647341	Eh
Dispersion correction	-0.00721435	Eh
Final Single Point Energy	-533.91591799	Eh
Nuclear Repulsion	386.05408041	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF46_orca
O	-1.647970	0.707371	-1.171109
H	-1.220662	1.105170	-0.394515
H	-0.984662	0.089415	-1.502687
H	0.608490	-2.243864	-1.554256
O	-3.115765	-1.112117	0.258438
H	-3.560742	-1.724639	-0.328051
O	-0.561267	-1.543104	1.195876
H	-1.516608	-1.571115	0.982755
H	-2.749812	-0.406150	-0.316357
H	-0.426688	-0.630896	1.500295
O	0.527921	-1.370382	-1.167742
H	0.158267	-1.502083	-0.244418
O	2.704752	0.223054	-1.212313
H	2.642000	0.686955	-2.048854
H	1.952003	-0.409667	-1.202028
O	-0.277262	1.302569	1.291422
H	0.676107	1.546736	1.172235
H	-0.651885	1.937056	1.904093
O	2.276346	1.822726	0.876282
H	2.860266	1.512441	1.570419
H	2.496446	1.275054	0.083951

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	0.971563
O1	H3	0.965293
H4	O11	0.958569
O5	H9	0.981173
O5	H6	0.957683
O7	H8	0.979225
O7	H10	0.971033
O11	H12	1.003253
O13	H14	0.958615
O13	H15	0.983399
O16	H17	0.991330
O16	H18	0.958270
O19	H21	0.988017
O19	H20	0.958679

Total SCF energy

	Value	Units
Total Energy	-533.96648712	Eh
Nuclear Repulsion	386.05408041	Eh
Electronic Energy	-920.02056753	Eh
One Electron Energy	-1505.29376526	Eh
Two Electron Energy	585.27319773	Eh
Potential Energy	-1064.74207797	Eh
Kinetic Energy	530.77559085	Eh
Virial Ratio	2.00601176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39039	0.08944	0.47982
y	-0.32947	0.08477	-0.24470
z	-0.43210	0.07548	-0.35662
μ [Debye]			1.64195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96648712	Eh
Dispersion correction	-0.00721435	Eh
Final Single Point Energy	-533.91593171	Eh
Nuclear Repulsion	386.05408041	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