/6H2O/6Agua-solo/basicity/gas CONF77

Title:	/6H2O/6Agua-solo/basicity/gas CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498971
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/gas CONF77_orca
O	-0.007180	0.337917	-0.572190
H	-0.698819	-0.430900	-0.459068
H	0.898708	0.139769	-0.096756
H	4.516554	-0.431624	-1.743929
H	-4.700658	-0.803015	0.620232
H	-1.087513	3.316064	-0.488577
O	2.158594	-0.066498	0.561105
H	2.216015	-0.789586	1.190257
O	-1.611456	-1.532782	-0.290639
H	-1.803872	-2.052910	-1.073898
H	2.981205	-0.094802	0.017210
H	-2.462615	-1.381763	0.184259
O	-3.884004	-1.097844	1.027263
H	-4.135747	-1.679547	1.747297
O	4.428487	-0.224643	-0.811266
H	5.189187	0.311267	-0.576103
O	-1.042574	2.601621	0.151906
H	-0.837170	3.003829	0.999721
H	-0.386445	1.218170	-0.281529

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040308
O1	H19	1.001584
O1	H3	1.042081
H4	O15	0.959405
H5	O13	0.958917
H6	O17	0.960555
O7	H11	0.986566
O7	H8	0.960201
O9	H12	0.986310
O9	H10	0.959714
O13	H14	0.959272
O15	H16	0.959774
O17	H18	0.960600

Total SCF energy

	Value	Units
Total Energy	-458.05334862	Eh
Nuclear Repulsion	271.34553114	Eh
Electronic Energy	-729.39887976	Eh
One Electron Energy	-1161.92731522	Eh
Two Electron Energy	432.52843546	Eh
Potential Energy	-913.38201870	Eh
Kinetic Energy	455.32867009	Eh
Virial Ratio	2.00598398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33142	-0.02007	-0.35149
y	0.23623	0.17430	0.41053
z	-0.08599	-0.07597	-0.16196
μ [Debye]			1.43405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334862	Eh
Dispersion correction	-0.00457346	Eh
Final Single Point Energy	-458.01943468	Eh
Nuclear Repulsion	271.34553114	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF77_orca
O	-0.007247	0.338971	-0.574146
H	-0.698225	-0.429626	-0.455592
H	0.901342	0.140738	-0.103795
H	4.516162	-0.433714	-1.743030
H	-4.701777	-0.801951	0.622172
H	-1.087552	3.317745	-0.488672
O	2.157292	-0.067451	0.560878
H	2.213262	-0.791557	1.189474
O	-1.610361	-1.532624	-0.289887
H	-1.802484	-2.052750	-1.073987
H	2.982380	-0.092882	0.020194
H	-2.462172	-1.380296	0.183367
O	-3.884343	-1.099561	1.028424
H	-4.135887	-1.683996	1.747637
O	4.427945	-0.225659	-0.810489
H	5.188383	0.311021	-0.576166
O	-1.042207	2.602476	0.151279
H	-0.838798	3.004300	0.999837
H	-0.385015	1.219536	-0.282208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040311
O1	H19	1.001664
O1	H3	1.042142
H4	O15	0.959532
H5	O13	0.960110
H6	O17	0.960835
O7	H11	0.986791
O7	H8	0.960518
O9	H12	0.986284
O9	H10	0.960341
O13	H14	0.960264
O15	H16	0.959791
O17	H18	0.960671

Total SCF energy

	Value	Units
Total Energy	-458.05334768	Eh
Nuclear Repulsion	271.31288443	Eh
Electronic Energy	-729.36623211	Eh
One Electron Energy	-1161.86684746	Eh
Two Electron Energy	432.50061535	Eh
Potential Energy	-913.37303959	Eh
Kinetic Energy	455.31969190	Eh
Virial Ratio	2.00600382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32936	-0.01850	-0.34786
y	0.24045	0.17401	0.41445
z	-0.08568	-0.07662	-0.16231
μ [Debye]			1.43588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334768	Eh
Dispersion correction	-0.00457315	Eh
Final Single Point Energy	-458.01942383	Eh
Nuclear Repulsion	271.31288443	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF77_orca
O	-0.005977	0.340691	-0.574998
H	-0.697178	-0.428405	-0.460603
H	0.899684	0.141892	-0.099387
H	4.517077	-0.435219	-1.742216
H	-4.702074	-0.801543	0.623853
H	-1.087647	3.319224	-0.488823
O	2.157515	-0.068374	0.560799
H	2.212807	-0.792929	1.189008
O	-1.609184	-1.531117	-0.289475
H	-1.801842	-2.053069	-1.072398
H	2.981217	-0.095915	0.018114
H	-2.460640	-1.378840	0.184375
O	-3.884433	-1.100350	1.029396
H	-4.135782	-1.687366	1.746877
O	4.427871	-0.225783	-0.810047
H	5.188007	0.311362	-0.575792
O	-1.042836	2.603287	0.150509
H	-0.840497	3.004450	0.999667
H	-0.385390	1.220724	-0.283569

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040362
O1	H19	1.001670
O1	H3	1.042089
H4	O15	0.959563
H5	O13	0.960358
H6	O17	0.960895
O7	H11	0.986788
O7	H8	0.960564
O9	H12	0.986255
O9	H10	0.960479
O13	H14	0.960491
O15	H16	0.959795
O17	H18	0.960699

Total SCF energy

	Value	Units
Total Energy	-458.05335279	Eh
Nuclear Repulsion	271.30071234	Eh
Electronic Energy	-729.35406513	Eh
One Electron Energy	-1161.84437018	Eh
Two Electron Energy	432.49030506	Eh
Potential Energy	-913.37253588	Eh
Kinetic Energy	455.31918309	Eh
Virial Ratio	2.00600495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33426	-0.01716	-0.35142
y	0.23470	0.17517	0.40988
z	-0.08601	-0.07716	-0.16317
μ [Debye]			1.43363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05335279	Eh
Dispersion correction	-0.00457284	Eh
Final Single Point Energy	-458.01942673	Eh
Nuclear Repulsion	271.30071234	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF77_orca
O	-0.005776	0.341860	-0.575981
H	-0.697187	-0.426623	-0.459804
H	0.899947	0.142695	-0.100447
H	4.517251	-0.436684	-1.741231
H	-4.701501	-0.801925	0.625693
H	-1.087648	3.320490	-0.488846
O	2.157133	-0.068878	0.560413
H	2.211207	-0.793854	1.187973
O	-1.608669	-1.530106	-0.289551
H	-1.801348	-2.051883	-1.072162
H	2.981021	-0.097090	0.018129
H	-2.459688	-1.380160	0.185684
O	-3.884326	-1.101522	1.029984
H	-4.135772	-1.689479	1.745905
O	4.427912	-0.226616	-0.809284
H	5.187599	0.311348	-0.575447
O	-1.043067	2.604142	0.149823
H	-0.841802	3.004703	0.999480
H	-0.384591	1.222301	-0.285040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040246
O1	H19	1.001661
O1	H3	1.042177
H4	O15	0.959497
H5	O13	0.959679
H6	O17	0.960750
O7	H11	0.986742
O7	H8	0.960388
O9	H12	0.986187
O9	H10	0.960134
O13	H14	0.959928
O15	H16	0.959797
O17	H18	0.960663

Total SCF energy

	Value	Units
Total Energy	-458.05334794	Eh
Nuclear Repulsion	271.30738005	Eh
Electronic Energy	-729.36072799	Eh
One Electron Energy	-1161.85454171	Eh
Two Electron Energy	432.49381372	Eh
Potential Energy	-913.37682770	Eh
Kinetic Energy	455.32347976	Eh
Virial Ratio	2.00599545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33492	-0.01632	-0.35124
y	0.23333	0.17607	0.40940
z	-0.08397	-0.07789	-0.16186
μ [Debye]			1.43150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334794	Eh
Dispersion correction	-0.00457288	Eh
Final Single Point Energy	-458.01942879	Eh
Nuclear Repulsion	271.30738005	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF77_orca
O	-0.005776	0.341860	-0.575981
H	-0.697187	-0.426623	-0.459804
H	0.899947	0.142695	-0.100447
H	4.517251	-0.436684	-1.741231
H	-4.701501	-0.801925	0.625693
H	-1.087648	3.320490	-0.488846
O	2.157133	-0.068878	0.560413
H	2.211207	-0.793854	1.187973
O	-1.608669	-1.530106	-0.289551
H	-1.801348	-2.051883	-1.072162
H	2.981021	-0.097090	0.018129
H	-2.459688	-1.380160	0.185684
O	-3.884326	-1.101522	1.029984
H	-4.135772	-1.689479	1.745905
O	4.427912	-0.226616	-0.809284
H	5.187599	0.311348	-0.575447
O	-1.043067	2.604142	0.149823
H	-0.841802	3.004703	0.999480
H	-0.384591	1.222301	-0.285040

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	1.040246
O1	H19	1.001661
O1	H3	1.042177
H4	O15	0.959497
H5	O13	0.959679
H6	O17	0.960750
O7	H11	0.986742
O7	H8	0.960388
O9	H12	0.986187
O9	H10	0.960134
O13	H14	0.959928
O15	H16	0.959797
O17	H18	0.960663

Total SCF energy

	Value	Units
Total Energy	-458.05333942	Eh
Nuclear Repulsion	271.30738005	Eh
Electronic Energy	-729.36071947	Eh
One Electron Energy	-1161.85401639	Eh
Two Electron Energy	432.49329692	Eh
Potential Energy	-913.37627966	Eh
Kinetic Energy	455.32294024	Eh
Virial Ratio	2.00599662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33492	-0.01630	-0.35122
y	0.23333	0.17608	0.40941
z	-0.08397	-0.07788	-0.16185
μ [Debye]			1.43148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05333942	Eh
Dispersion correction	-0.00457288	Eh
Final Single Point Energy	-458.01942026	Eh
Nuclear Repulsion	271.30738005	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