/8H2O/8h2O-BF3/gas CONF19

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF19_orca
B	1.356903	-1.348560	0.409156
F	2.116605	-2.434622	0.710777
F	2.115363	-0.161228	0.416586
F	0.723489	-1.496569	-0.828950
O	0.287401	-1.178510	1.473521
H	0.046266	-0.227724	1.729648
H	-0.592763	-1.684623	1.278346
H	2.117408	1.079047	-0.789408
H	-1.360664	1.184731	-2.065126
O	-1.933124	-2.210842	0.914058
H	-2.470192	-1.392915	0.741113
O	-0.525953	1.165988	2.091681
H	-0.343291	1.860881	1.391103
H	-1.883901	-2.694565	0.086061
H	-0.218161	1.519117	2.929047
O	1.942778	1.816257	-1.401421
H	2.797229	2.153415	-1.677269
O	-2.040656	1.652424	-1.506641
H	-2.640654	2.093394	-2.111284
O	-0.188363	2.893706	0.191051
H	0.625633	2.732877	-0.310884
H	-0.907413	2.657323	-0.422035
O	-0.097880	0.511339	-2.846262
H	0.068921	-0.354088	-2.456412
H	0.674575	1.034330	-2.572792
O	-3.070775	0.156700	0.611251
H	-2.789335	0.635379	-0.190364
H	-2.645900	0.627449	1.336150

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408927
B1	F2	1.359284
B1	F4	1.398580
B1	O5	1.518428
O5	H6	1.013776
O5	H7	1.033892
H8	O16	0.973927
H9	O18	0.996510
O10	H11	0.993658
O10	H14	0.960203
O12	H15	0.959488
O12	H13	1.003519
O16	H17	0.959090
O18	H19	0.959190
O20	H21	0.969739
O20	H22	0.974056
O23	H25	0.972107
O23	H24	0.963727
O26	H27	0.975156
O26	H28	0.963121

Total SCF energy

	Value	Units
Total Energy	-934.27257540	Eh
Nuclear Repulsion	951.05564051	Eh
Electronic Energy	-1885.32821591	Eh
One Electron Energy	-3189.96865558	Eh
Two Electron Energy	1304.64043967	Eh
Potential Energy	-1862.89601619	Eh
Kinetic Energy	928.62344079	Eh
Virial Ratio	2.00608334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13692	14.79498	-0.34194
y	15.63696	-13.81691	1.82006
z	-3.47215	2.76374	-0.70841
μ [Debye]			5.03981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2725754	Eh
Dispersion correction	-0.01172273	Eh
Final Single Point Energy	-934.1828101	Eh
Nuclear Repulsion	951.05564051	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF19_orca
B	1.357049	-1.348594	0.409501
F	2.117430	-2.433921	0.712034
F	2.114731	-0.160761	0.416555
F	0.724280	-1.497792	-0.828805
O	0.287135	-1.178539	1.473439
H	0.045838	-0.227708	1.729246
H	-0.592907	-1.684791	1.278054
H	2.117413	1.079595	-0.789108
H	-1.361176	1.183549	-2.063819
O	-1.933210	-2.210887	0.913524
H	-2.470456	-1.392886	0.741328
O	-0.526069	1.165982	2.091790
H	-0.343465	1.860976	1.391307
H	-1.883812	-2.693808	0.085066
H	-0.218056	1.518901	2.929150
O	1.942774	1.816408	-1.401578
H	2.797216	2.152740	-1.678427
O	-2.040803	1.653068	-1.506369
H	-2.640211	2.093628	-2.111877
O	-0.188116	2.893804	0.191194
H	0.625790	2.732678	-0.310779
H	-0.907256	2.657282	-0.421712
O	-0.098275	0.511844	-2.846144
H	0.068360	-0.354074	-2.457310
H	0.674664	1.034081	-2.572702
O	-3.070954	0.156949	0.611371
H	-2.789079	0.635219	-0.190354
H	-2.645296	0.627168	1.336138

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408928
B1	F2	1.359279
B1	F4	1.398592
B1	O5	1.518420
O5	H6	1.013776
O5	H7	1.033896
H8	O16	0.973916
H9	O18	0.996540
O10	H11	0.993685
O10	H14	0.960206
O12	H15	0.959477
O12	H13	1.003512
O16	H17	0.959081
O18	H19	0.959178
O20	H21	0.969733
O20	H22	0.974042
O23	H25	0.972079
O23	H24	0.963729
O26	H27	0.975171
O26	H28	0.963108

Total SCF energy

	Value	Units
Total Energy	-934.27256148	Eh
Nuclear Repulsion	951.03054295	Eh
Electronic Energy	-1885.30310442	Eh
One Electron Energy	-3189.91618308	Eh
Two Electron Energy	1304.61307865	Eh
Potential Energy	-1862.89600155	Eh
Kinetic Energy	928.62344007	Eh
Virial Ratio	2.00608333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13840	14.79718	-0.34122
y	15.63447	-13.81755	1.81691
z	-3.47679	2.76630	-0.71050
μ [Debye]			5.03405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27256148	Eh
Dispersion correction	-0.01172265	Eh
Final Single Point Energy	-934.18280538	Eh
Nuclear Repulsion	951.03054295	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF19_orca
B	1.357048	-1.348464	0.409509
F	2.117449	-2.433851	0.711783
F	2.114716	-0.160616	0.416733
F	0.724154	-1.497437	-0.828754
O	0.287155	-1.178631	1.473509
H	0.045944	-0.227865	1.729644
H	-0.592929	-1.684779	1.278031
H	2.117427	1.079395	-0.789332
H	-1.360826	1.184750	-2.064907
O	-1.933190	-2.210871	0.913401
H	-2.470253	-1.392859	0.740787
O	-0.526032	1.165906	2.091757
H	-0.343291	1.860791	1.391200
H	-1.883712	-2.694095	0.085120
H	-0.218239	1.518976	2.929139
O	1.942758	1.816210	-1.401795
H	2.797182	2.152902	-1.678270
O	-2.040796	1.652532	-1.506464
H	-2.640505	2.093900	-2.111104
O	-0.188126	2.893623	0.191119
H	0.625810	2.732771	-0.310900
H	-0.907229	2.657175	-0.421865
O	-0.098161	0.511231	-2.846088
H	0.068463	-0.354262	-2.456333
H	0.674489	1.033961	-2.572706
O	-3.070767	0.156823	0.611415
H	-2.789393	0.635553	-0.190206
H	-2.645609	0.627337	1.336295

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408934
B1	F2	1.359281
B1	F4	1.398586
B1	O5	1.518424
O5	H6	1.013777
O5	H7	1.033898
H8	O16	0.973918
H9	O18	0.996513
O10	H11	0.993668
O10	H14	0.960210
O12	H15	0.959481
O12	H13	1.003514
O16	H17	0.959083
O18	H19	0.959190
O20	H21	0.969736
O20	H22	0.974046
O23	H25	0.972097
O23	H24	0.963717
O26	H27	0.975167
O26	H28	0.963117

Total SCF energy

	Value	Units
Total Energy	-934.27257084	Eh
Nuclear Repulsion	951.05253520	Eh
Electronic Energy	-1885.32510604	Eh
One Electron Energy	-3189.96189215	Eh
Two Electron Energy	1304.63678611	Eh
Potential Energy	-1862.89608283	Eh
Kinetic Energy	928.62351200	Eh
Virial Ratio	2.00608326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13868	14.79679	-0.34189
y	15.63570	-13.81540	1.82030
z	-3.47609	2.76674	-0.70935
μ [Debye]			5.04120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27257084	Eh
Dispersion correction	-0.01172283	Eh
Final Single Point Energy	-934.18280816	Eh
Nuclear Repulsion	951.0525352	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF19_orca
B	1.357048	-1.348464	0.409509
F	2.117449	-2.433851	0.711783
F	2.114716	-0.160616	0.416733
F	0.724154	-1.497437	-0.828754
O	0.287155	-1.178631	1.473509
H	0.045944	-0.227865	1.729644
H	-0.592929	-1.684779	1.278031
H	2.117427	1.079395	-0.789332
H	-1.360826	1.184750	-2.064907
O	-1.933190	-2.210871	0.913401
H	-2.470253	-1.392859	0.740787
O	-0.526032	1.165906	2.091757
H	-0.343291	1.860791	1.391200
H	-1.883712	-2.694095	0.085120
H	-0.218239	1.518976	2.929139
O	1.942758	1.816210	-1.401795
H	2.797182	2.152902	-1.678270
O	-2.040796	1.652532	-1.506464
H	-2.640505	2.093900	-2.111104
O	-0.188126	2.893623	0.191119
H	0.625810	2.732771	-0.310900
H	-0.907229	2.657175	-0.421865
O	-0.098161	0.511231	-2.846088
H	0.068463	-0.354262	-2.456333
H	0.674489	1.033961	-2.572706
O	-3.070767	0.156823	0.611415
H	-2.789393	0.635553	-0.190206
H	-2.645609	0.627337	1.336295

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408934
B1	F2	1.359281
B1	F4	1.398586
B1	O5	1.518424
O5	H6	1.013777
O5	H7	1.033898
H8	O16	0.973918
H9	O18	0.996513
O10	H11	0.993668
O10	H14	0.960210
O12	H15	0.959481
O12	H13	1.003514
O16	H17	0.959083
O18	H19	0.959190
O20	H21	0.969736
O20	H22	0.974046
O23	H25	0.972097
O23	H24	0.963717
O26	H27	0.975167
O26	H28	0.963117

Total SCF energy

	Value	Units
Total Energy	-934.27256983	Eh
Nuclear Repulsion	951.05253520	Eh
Electronic Energy	-1885.32510503	Eh
One Electron Energy	-3189.96183223	Eh
Two Electron Energy	1304.63672719	Eh
Potential Energy	-1862.89604792	Eh
Kinetic Energy	928.62347809	Eh
Virial Ratio	2.00608330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13868	14.79678	-0.34190
y	15.63570	-13.81558	1.82011
z	-3.47609	2.76676	-0.70933
μ [Debye]			5.04075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27256983	Eh
Dispersion correction	-0.01172283	Eh
Final Single Point Energy	-934.18280716	Eh
Nuclear Repulsion	951.0525352	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495741
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

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