/7H2O/7H2O-solo/gas CONF10

Title:	/7H2O/7H2O-solo/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496165
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 CONF10_orca
O	-0.333025	-1.347089	0.288362
H	-0.724203	-1.685700	-0.547993
H	0.552172	-1.032224	0.034896
H	0.200967	1.896317	1.316302
O	-0.052585	-0.673537	2.983750
H	0.518003	-1.299167	3.433325
O	-1.397297	1.267875	0.102932
H	-2.330006	1.328128	0.316862
H	-0.303805	-1.100288	2.148367
H	-1.153021	0.329816	0.226750
O	1.027982	1.585763	1.708342
H	0.742427	0.876558	2.315103
O	1.916960	0.206999	-0.381936
H	1.698465	0.791886	0.390030
H	2.868461	0.093239	-0.380394
O	-1.206111	-1.699614	-2.235925
H	-0.827025	-0.824618	-2.476290
H	-0.814617	-2.333295	-2.838918
O	-0.051615	0.753950	-2.476218
H	0.768996	0.644107	-1.972798
H	-0.626300	1.231301	-1.863163

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	0.983447
O1	H3	0.973118
H4	O11	0.966485
O5	H6	0.958698
O5	H9	0.971130
O7	H10	0.977219
O7	H8	0.958824
O11	H12	0.976049
O13	H15	0.958279
O13	H14	0.992857
O16	H17	0.983412
O16	H18	0.958342
O19	H20	0.968968
O19	H21	0.966418

Total SCF energy

	Value	Units
Total Energy	-533.96738478	Eh
Nuclear Repulsion	394.92781880	Eh
Electronic Energy	-928.89520357	Eh
One Electron Energy	-1522.87682521	Eh
Two Electron Energy	593.98162164	Eh
Potential Energy	-1064.70409391	Eh
Kinetic Energy	530.73670914	Eh
Virial Ratio	2.00608715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63417	-0.07639	0.55778
y	-1.05929	0.16971	-0.88958
z	0.10277	0.03649	0.13926
μ [Debye]			2.69223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96738478	Eh
Dispersion correction	-0.00774556	Eh
Final Single Point Energy	-533.91449033	Eh
Nuclear Repulsion	394.9278188	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.332862	-1.343974	0.288293
H	-0.724151	-1.684100	-0.547205
H	0.553092	-1.031844	0.034909
H	0.202327	1.897248	1.317359
O	-0.052002	-0.675238	2.980569
H	0.517471	-1.300875	3.430130
O	-1.396887	1.267322	0.101240
H	-2.328916	1.332736	0.315267
H	-0.305033	-1.102196	2.145804
H	-1.157363	0.328455	0.225490
O	1.030021	1.585310	1.707450
H	0.743312	0.875605	2.312775
O	1.916666	0.207378	-0.379976
H	1.698139	0.795452	0.389808
H	2.867911	0.092345	-0.379184
O	-1.205330	-1.701071	-2.234214
H	-0.828423	-0.825106	-2.474781
H	-0.811458	-2.333863	-2.835959
O	-0.052941	0.753308	-2.474596
H	0.768389	0.644606	-1.972251
H	-0.627145	1.228912	-1.859555

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	0.983285
O1	H3	0.972904
H4	O11	0.966723
O5	H6	0.958032
O5	H9	0.971159
O7	H10	0.976873
O7	H8	0.958522
O11	H12	0.975859
O13	H15	0.958175
O13	H14	0.993052
O16	H17	0.983487
O16	H18	0.957945
O19	H20	0.968891
O19	H21	0.966532

Total SCF energy

	Value	Units
Total Energy	-533.96746352	Eh
Nuclear Repulsion	395.10242881	Eh
Electronic Energy	-929.06989234	Eh
One Electron Energy	-1523.23049015	Eh
Two Electron Energy	594.16059782	Eh
Potential Energy	-1064.71039425	Eh
Kinetic Energy	530.74293073	Eh
Virial Ratio	2.00607551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62828	-0.07534	0.55294
y	-1.05601	0.16978	-0.88623
z	0.10411	0.03740	0.14151
μ [Debye]			2.67937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96746352	Eh
Dispersion correction	-0.00775015	Eh
Final Single Point Energy	-533.91449768	Eh
Nuclear Repulsion	395.10242881	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.334253	-1.337828	0.287478
H	-0.722792	-1.681556	-0.547516
H	0.550951	-1.022466	0.035932
H	0.204989	1.897295	1.317166
O	-0.052145	-0.679738	2.972486
H	0.516820	-1.305033	3.420992
O	-1.397794	1.267956	0.095494
H	-2.328587	1.341788	0.310090
H	-0.305100	-1.104507	2.136375
H	-1.162363	0.329463	0.227826
O	1.034140	1.586198	1.705665
H	0.746346	0.872905	2.306059
O	1.916504	0.211947	-0.377131
H	1.700073	0.794939	0.398015
H	2.866498	0.088421	-0.378310
O	-1.204274	-1.704365	-2.231165
H	-0.827788	-0.827891	-2.471103
H	-0.803493	-2.337264	-2.827344
O	-0.058047	0.752911	-2.470146
H	0.765416	0.644624	-1.971384
H	-0.630293	1.222613	-1.848131

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	0.983019
O1	H3	0.972787
H4	O11	0.967060
O5	H6	0.957012
O5	H9	0.971338
O7	H10	0.976580
O7	H8	0.958060
O11	H12	0.975749
O13	H15	0.957992
O13	H14	0.993767
O16	H17	0.983625
O16	H18	0.957401
O19	H20	0.968804
O19	H21	0.966948

Total SCF energy

	Value	Units
Total Energy	-533.96766291	Eh
Nuclear Repulsion	395.44416140	Eh
Electronic Energy	-929.41182431	Eh
One Electron Energy	-1523.89980655	Eh
Two Electron Energy	594.48798224	Eh
Potential Energy	-1064.71741856	Eh
Kinetic Energy	530.74975565	Eh
Virial Ratio	2.00606295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63460	-0.07944	0.55516
y	-1.06611	0.17487	-0.89124
z	0.11928	0.03609	0.15537
μ [Debye]			2.69797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96766291	Eh
Dispersion correction	-0.00776365	Eh
Final Single Point Energy	-533.91449949	Eh
Nuclear Repulsion	395.4441614	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.334889	-1.337704	0.287719
H	-0.724257	-1.680818	-0.547369
H	0.549550	-1.020190	0.035394
H	0.206746	1.897545	1.316865
O	-0.052163	-0.680485	2.970811
H	0.517041	-1.306199	3.419274
O	-1.397307	1.269949	0.099482
H	-2.329630	1.342646	0.308304
H	-0.304414	-1.104532	2.133999
H	-1.162359	0.330388	0.226536
O	1.035092	1.585108	1.705819
H	0.746066	0.872792	2.307013
O	1.916730	0.209958	-0.376064
H	1.699072	0.797943	0.395282
H	2.866868	0.087823	-0.376530
O	-1.203333	-1.705678	-2.230716
H	-0.828461	-0.828552	-2.471008
H	-0.800498	-2.338427	-2.826071
O	-0.058952	0.751941	-2.469223
H	0.765109	0.645201	-1.971050
H	-0.631203	1.221706	-1.847130

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	0.983212
O1	H3	0.972993
H4	O11	0.966985
O5	H6	0.957408
O5	H9	0.971443
O7	H10	0.976790
O7	H8	0.958185
O11	H12	0.975892
O13	H15	0.957956
O13	H14	0.994020
O16	H17	0.983676
O16	H18	0.957651
O19	H20	0.968838
O19	H21	0.967032

Total SCF energy

	Value	Units
Total Energy	-533.96769846	Eh
Nuclear Repulsion	395.47466131	Eh
Electronic Energy	-929.44235977	Eh
One Electron Energy	-1523.96135571	Eh
Two Electron Energy	594.51899594	Eh
Potential Energy	-1064.71414062	Eh
Kinetic Energy	530.74644216	Eh
Virial Ratio	2.00606929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63199	-0.07888	0.55311
y	-1.05614	0.17288	-0.88326
z	0.10642	0.03633	0.14275
μ [Debye]			2.67368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96769846	Eh
Dispersion correction	-0.00776524	Eh
Final Single Point Energy	-533.91450545	Eh
Nuclear Repulsion	395.47466131	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.334729	-1.336555	0.287067
H	-0.724766	-1.681198	-0.547669
H	0.551145	-1.022547	0.033912
H	0.206016	1.899220	1.318163
O	-0.051294	-0.679517	2.970631
H	0.518005	-1.307081	3.418384
O	-1.397727	1.271722	0.100310
H	-2.330635	1.342742	0.308850
H	-0.303959	-1.102600	2.133219
H	-1.160787	0.332630	0.230088
O	1.033327	1.584208	1.706618
H	0.744561	0.874053	2.310983
O	1.915742	0.208546	-0.377155
H	1.699897	0.796596	0.394634
H	2.865860	0.085091	-0.376549
O	-1.202236	-1.706807	-2.231262
H	-0.829033	-0.829304	-2.472766
H	-0.798227	-2.339949	-2.826262
O	-0.059895	0.751052	-2.468983
H	0.765143	0.646129	-1.971910
H	-0.631606	1.223987	-1.848973

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	0.983713
O1	H3	0.973376
H4	O11	0.966733
O5	H6	0.958343
O5	H9	0.971647
O7	H10	0.977178
O7	H8	0.958567
O11	H12	0.976198
O13	H15	0.958105
O13	H14	0.994007
O16	H17	0.983675
O16	H18	0.958184
O19	H20	0.968906
O19	H21	0.966920

Total SCF energy

	Value	Units
Total Energy	-533.96771013	Eh
Nuclear Repulsion	395.46138088	Eh
Electronic Energy	-929.42909101	Eh
One Electron Energy	-1523.94963455	Eh
Two Electron Energy	594.52054354	Eh
Potential Energy	-1064.70632290	Eh
Kinetic Energy	530.73861277	Eh
Virial Ratio	2.00608416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63696	-0.07931	0.55764
y	-1.05504	0.17190	-0.88314
z	0.10792	0.03431	0.14222
μ [Debye]			2.67931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96771013	Eh
Dispersion correction	-0.00776289	Eh
Final Single Point Energy	-533.9145058	Eh
Nuclear Repulsion	395.46138088	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.334823	-1.335467	0.287213
H	-0.725393	-1.679221	-0.547649
H	0.550328	-1.019905	0.033465
H	0.206571	1.899644	1.318859
O	-0.051110	-0.680001	2.969853
H	0.518314	-1.307987	3.416389
O	-1.397676	1.273142	0.101845
H	-2.330886	1.344004	0.308708
H	-0.303443	-1.101874	2.131625
H	-1.161900	0.333267	0.227623
O	1.033780	1.584426	1.707335
H	0.745353	0.872333	2.309557
O	1.915728	0.208763	-0.377107
H	1.699659	0.795789	0.395399
H	2.865620	0.083550	-0.375122
O	-1.201564	-1.707962	-2.231271
H	-0.828227	-0.830200	-2.471808
H	-0.795201	-2.340872	-2.824748
O	-0.061056	0.751820	-2.469153
H	0.763785	0.645022	-1.972310
H	-0.633060	1.222148	-1.847384

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	0.983721
O1	H3	0.973375
H4	O11	0.966722
O5	H6	0.958126
O5	H9	0.971738
O7	H10	0.977126
O7	H8	0.958486
O11	H12	0.976185
O13	H15	0.958111
O13	H14	0.994007
O16	H17	0.983720
O16	H18	0.958082
O19	H20	0.968825
O19	H21	0.966951

Total SCF energy

	Value	Units
Total Energy	-533.96772965	Eh
Nuclear Repulsion	395.46871984	Eh
Electronic Energy	-929.43644950	Eh
One Electron Energy	-1523.95395076	Eh
Two Electron Energy	594.51750127	Eh
Potential Energy	-1064.70781881	Eh
Kinetic Energy	530.74008916	Eh
Virial Ratio	2.00608140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63672	-0.07968	0.55705
y	-1.06021	0.17275	-0.88747
z	0.10419	0.03416	0.13835
μ [Debye]			2.68643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96772965	Eh
Dispersion correction	-0.00776506	Eh
Final Single Point Energy	-533.91450864	Eh
Nuclear Repulsion	395.46871984	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF10_orca
O	-0.334823	-1.335467	0.287213
H	-0.725393	-1.679221	-0.547649
H	0.550328	-1.019905	0.033465
H	0.206571	1.899644	1.318859
O	-0.051110	-0.680001	2.969853
H	0.518314	-1.307987	3.416389
O	-1.397676	1.273142	0.101845
H	-2.330886	1.344004	0.308708
H	-0.303443	-1.101874	2.131625
H	-1.161900	0.333267	0.227623
O	1.033780	1.584426	1.707335
H	0.745353	0.872333	2.309557
O	1.915728	0.208763	-0.377107
H	1.699659	0.795789	0.395399
H	2.865620	0.083550	-0.375122
O	-1.201564	-1.707962	-2.231271
H	-0.828227	-0.830200	-2.471808
H	-0.795201	-2.340872	-2.824748
O	-0.061056	0.751820	-2.469153
H	0.763785	0.645022	-1.972310
H	-0.633060	1.222148	-1.847384

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	0.983721
O1	H3	0.973375
H4	O11	0.966722
O5	H6	0.958126
O5	H9	0.971738
O7	H10	0.977126
O7	H8	0.958486
O11	H12	0.976185
O13	H15	0.958111
O13	H14	0.994007
O16	H17	0.983720
O16	H18	0.958082
O19	H20	0.968825
O19	H21	0.966951

Total SCF energy

	Value	Units
Total Energy	-533.96773205	Eh
Nuclear Repulsion	395.46871984	Eh
Electronic Energy	-929.43645189	Eh
One Electron Energy	-1523.95430324	Eh
Two Electron Energy	594.51785135	Eh
Potential Energy	-1064.70799008	Eh
Kinetic Energy	530.74025803	Eh
Virial Ratio	2.00608108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63672	-0.07966	0.55706
y	-1.06021	0.17278	-0.88743
z	0.10419	0.03415	0.13834
μ [Debye]			2.68637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96773205	Eh
Dispersion correction	-0.00776506	Eh
Final Single Point Energy	-533.91451104	Eh
Nuclear Repulsion	395.46871984	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