/7H2O/7H2O-solo/gas CONF60

Title:	/7H2O/7H2O-solo/gas CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496299
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.753494	-1.555069	-2.013008
H	1.026852	-1.554796	-2.931222
H	-0.115453	-1.113376	-1.995000
H	1.570855	1.090567	-0.646090
O	-2.384234	-0.866032	0.728672
H	-2.176018	-1.782423	0.918913
O	-0.031727	2.037948	-0.536477
H	-0.270529	1.823971	0.374388
H	-1.791091	-0.331943	1.305104
H	-0.616558	1.481103	-1.068374
O	2.215334	0.361035	-0.566654
H	1.817152	-0.363302	-1.083575
O	-1.606519	-0.146594	-1.688458
H	-1.964402	-0.443499	-0.812205
H	-2.355224	-0.070266	-2.281935
O	1.847895	-0.268927	1.939220
H	2.097166	-0.032371	0.998590
H	2.003191	-1.210990	2.022593
O	-0.586830	0.608518	2.055181
H	-0.721052	1.056315	2.891876
H	0.341111	0.231768	2.070755

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	0.974929
O1	H2	0.958041
H4	O11	0.976668
O5	H9	0.984552
O5	H6	0.958811
O7	H8	0.965654
O7	H10	0.966963
O11	H12	0.974895
O13	H15	0.958436
O13	H14	0.991994
O16	H17	1.001439
O16	H18	0.958410
O19	H20	0.958434
O19	H21	1.001627

Total SCF energy

	Value	Units
Total Energy	-533.96615936	Eh
Nuclear Repulsion	388.74603604	Eh
Electronic Energy	-922.71219540	Eh
One Electron Energy	-1510.68969428	Eh
Two Electron Energy	587.97749888	Eh
Potential Energy	-1064.75111753	Eh
Kinetic Energy	530.78495818	Eh
Virial Ratio	2.00599339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30583	0.01434	-1.29149
y	-1.29931	0.09421	-1.20511
z	-0.06088	0.07184	0.01097
μ [Debye]			4.48996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96615936	Eh
Dispersion correction	-0.00718328	Eh
Final Single Point Energy	-533.91605248	Eh
Nuclear Repulsion	388.74603604	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.754345	-1.555034	-2.013239
H	1.026704	-1.551339	-2.931864
H	-0.114669	-1.113415	-1.993163
H	1.572240	1.090805	-0.647020
O	-2.384565	-0.866917	0.729113
H	-2.177029	-1.783035	0.920614
O	-0.031255	2.036700	-0.537438
H	-0.270830	1.824169	0.373543
H	-1.791405	-0.332037	1.304556
H	-0.616168	1.479546	-1.068883
O	2.216775	0.361465	-0.566175
H	1.819173	-0.362983	-1.083328
O	-1.607404	-0.147416	-1.687832
H	-1.965494	-0.442594	-0.811150
H	-2.356091	-0.069775	-2.281165
O	1.847453	-0.269624	1.939067
H	2.097044	-0.032852	0.998614
H	2.002100	-1.211830	2.021985
O	-0.587209	0.608052	2.054913
H	-0.721307	1.057423	2.890733
H	0.341004	0.232327	2.070418

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	0.974995
O1	H2	0.958157
H4	O11	0.976677
O5	H9	0.984414
O5	H6	0.958653
O7	H8	0.965636
O7	H10	0.966942
O11	H12	0.974864
O13	H15	0.958439
O13	H14	0.991932
O16	H17	1.001403
O16	H18	0.958407
O19	H20	0.958390
O19	H21	1.001493

Total SCF energy

	Value	Units
Total Energy	-533.96615212	Eh
Nuclear Repulsion	388.73130096	Eh
Electronic Energy	-922.69745308	Eh
One Electron Energy	-1510.65917401	Eh
Two Electron Energy	587.96172093	Eh
Potential Energy	-1064.75185150	Eh
Kinetic Energy	530.78569939	Eh
Virial Ratio	2.00599197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30765	0.01505	-1.29259
y	-1.29020	0.09261	-1.19759
z	-0.06070	0.07211	0.01141
μ [Debye]			4.47901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96615212	Eh
Dispersion correction	-0.00718297	Eh
Final Single Point Energy	-533.91605911	Eh
Nuclear Repulsion	388.73130096	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.755310	-1.553200	-2.013161
H	1.026324	-1.548664	-2.932272
H	-0.114186	-1.112572	-1.992220
H	1.574117	1.091131	-0.646681
O	-2.385450	-0.867116	0.730100
H	-2.179463	-1.783290	0.922504
O	-0.030973	2.035829	-0.539043
H	-0.269763	1.823145	0.372091
H	-1.791774	-0.332285	1.304848
H	-0.615506	1.477777	-1.069973
O	2.219331	0.362383	-0.565781
H	1.821941	-0.362155	-1.082861
O	-1.608778	-0.146617	-1.686374
H	-1.965639	-0.445525	-0.810489
H	-2.357637	-0.069815	-2.279592
O	1.846548	-0.270331	1.938693
H	2.097272	-0.033162	0.998671
H	2.000772	-1.212641	2.021259
O	-0.587598	0.609137	2.053703
H	-0.721342	1.057720	2.889959
H	0.339904	0.231886	2.068920

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	0.974995
O1	H2	0.958245
H4	O11	0.976688
O5	H9	0.984292
O5	H6	0.958553
O7	H8	0.965619
O7	H10	0.966948
O11	H12	0.974806
O13	H15	0.958434
O13	H14	0.991902
O16	H17	1.001376
O16	H18	0.958410
O19	H20	0.958352
O19	H21	1.001404

Total SCF energy

	Value	Units
Total Energy	-533.96615031	Eh
Nuclear Repulsion	388.72550910	Eh
Electronic Energy	-922.69165942	Eh
One Electron Energy	-1510.64634037	Eh
Two Electron Energy	587.95468095	Eh
Potential Energy	-1064.75213933	Eh
Kinetic Energy	530.78598902	Eh
Virial Ratio	2.00599142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30827	0.01506	-1.29321
y	-1.29733	0.09344	-1.20390
z	-0.06002	0.07238	0.01236
μ [Debye]			4.49108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96615031	Eh
Dispersion correction	-0.00718303	Eh
Final Single Point Energy	-533.91605436	Eh
Nuclear Repulsion	388.7255091	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.755786	-1.551736	-2.013145
H	1.026888	-1.548046	-2.932150
H	-0.113930	-1.111806	-1.993094
H	1.575742	1.091446	-0.645726
O	-2.386376	-0.867503	0.731324
H	-2.179882	-1.783908	0.922624
O	-0.030312	2.034548	-0.540409
H	-0.269076	1.822693	0.370926
H	-1.792690	-0.333006	1.306507
H	-0.615756	1.476800	-1.070750
O	2.221079	0.362714	-0.565712
H	1.823311	-0.361441	-1.082963
O	-1.609453	-0.147917	-1.685458
H	-1.967587	-0.444147	-0.809142
H	-2.357903	-0.069640	-2.278985
O	1.845966	-0.270889	1.938370
H	2.097801	-0.032787	0.998871
H	2.000152	-1.213264	2.020374
O	-0.587951	0.609606	2.052992
H	-0.721698	1.058267	2.889232
H	0.339297	0.231651	2.068618

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	0.974857
O1	H2	0.958165
H4	O11	0.976684
O5	H9	0.984371
O5	H6	0.958662
O7	H8	0.965620
O7	H10	0.967000
O11	H12	0.974766
O13	H15	0.958425
O13	H14	0.991938
O16	H17	1.001385
O16	H18	0.958420
O19	H20	0.958375
O19	H21	1.001440

Total SCF energy

	Value	Units
Total Energy	-533.96614139	Eh
Nuclear Repulsion	388.71835991	Eh
Electronic Energy	-922.68450130	Eh
One Electron Energy	-1510.63405957	Eh
Two Electron Energy	587.94955827	Eh
Potential Energy	-1064.75170772	Eh
Kinetic Energy	530.78556633	Eh
Virial Ratio	2.00599220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30914	0.01511	-1.29403
y	-1.29418	0.09278	-1.20141
z	-0.05958	0.07264	0.01305
μ [Debye]			4.48833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96614139	Eh
Dispersion correction	-0.00718222	Eh
Final Single Point Energy	-533.91604417	Eh
Nuclear Repulsion	388.71835991	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.756062	-1.551267	-2.013859
H	1.027102	-1.545412	-2.932801
H	-0.113416	-1.111063	-1.992610
H	1.576732	1.091686	-0.646834
O	-2.387333	-0.867848	0.731843
H	-2.180879	-1.784119	0.924268
O	-0.029689	2.034051	-0.540643
H	-0.269406	1.822189	0.370429
H	-1.793899	-0.332676	1.306836
H	-0.614311	1.475848	-1.071514
O	2.221757	0.362829	-0.565609
H	1.824458	-0.361334	-1.083218
O	-1.609771	-0.147872	-1.684807
H	-1.967545	-0.445292	-0.808696
H	-2.358406	-0.070175	-2.278163
O	1.845776	-0.271290	1.938227
H	2.097688	-0.033465	0.998702
H	1.999569	-1.213711	2.020430
O	-0.588331	0.608991	2.052953
H	-0.722203	1.059251	2.888355
H	0.339451	0.232313	2.069016

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	0.974794
O1	H2	0.958098
H4	O11	0.976672
O5	H9	0.984474
O5	H6	0.958751
O7	H8	0.965610
O7	H10	0.967056
O11	H12	0.974771
O13	H15	0.958417
O13	H14	0.991984
O16	H17	1.001363
O16	H18	0.958419
O19	H20	0.958411
O19	H21	1.001461

Total SCF energy

	Value	Units
Total Energy	-533.96614088	Eh
Nuclear Repulsion	388.69976401	Eh
Electronic Energy	-922.66590488	Eh
One Electron Energy	-1510.59686287	Eh
Two Electron Energy	587.93095799	Eh
Potential Energy	-1064.75126763	Eh
Kinetic Energy	530.78512676	Eh
Virial Ratio	2.00599304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30847	0.01537	-1.29310
y	-1.29112	0.09242	-1.19870
z	-0.05994	0.07262	0.01269
μ [Debye]			4.48190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96614088	Eh
Dispersion correction	-0.00718159	Eh
Final Single Point Energy	-533.91604866	Eh
Nuclear Repulsion	388.69976401	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF60_orca
O	0.756062	-1.551267	-2.013859
H	1.027102	-1.545412	-2.932801
H	-0.113416	-1.111063	-1.992610
H	1.576732	1.091686	-0.646834
O	-2.387333	-0.867848	0.731843
H	-2.180879	-1.784119	0.924268
O	-0.029689	2.034051	-0.540643
H	-0.269406	1.822189	0.370429
H	-1.793899	-0.332676	1.306836
H	-0.614311	1.475848	-1.071514
O	2.221757	0.362829	-0.565609
H	1.824458	-0.361334	-1.083218
O	-1.609771	-0.147872	-1.684807
H	-1.967545	-0.445292	-0.808696
H	-2.358406	-0.070175	-2.278163
O	1.845776	-0.271290	1.938227
H	2.097688	-0.033465	0.998702
H	1.999569	-1.213711	2.020430
O	-0.588331	0.608991	2.052953
H	-0.722203	1.059251	2.888355
H	0.339451	0.232313	2.069016

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	0.974794
O1	H2	0.958098
H4	O11	0.976672
O5	H9	0.984474
O5	H6	0.958751
O7	H8	0.965610
O7	H10	0.967056
O11	H12	0.974771
O13	H15	0.958417
O13	H14	0.991984
O16	H17	1.001363
O16	H18	0.958419
O19	H20	0.958411
O19	H21	1.001461

Total SCF energy

	Value	Units
Total Energy	-533.96614305	Eh
Nuclear Repulsion	388.69976401	Eh
Electronic Energy	-922.66590705	Eh
One Electron Energy	-1510.59684675	Eh
Two Electron Energy	587.93093970	Eh
Potential Energy	-1064.75130204	Eh
Kinetic Energy	530.78515899	Eh
Virial Ratio	2.00599298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30847	0.01534	-1.29314
y	-1.29112	0.09228	-1.19883
z	-0.05994	0.07265	0.01271
μ [Debye]			4.48219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96614305	Eh
Dispersion correction	-0.00718159	Eh
Final Single Point Energy	-533.91605083	Eh
Nuclear Repulsion	388.69976401	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