/6H2O/6Agua-BF3/gas CONF3

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF3_orca
B	0.828815	0.561442	0.455743
F	1.904947	0.093464	1.192728
F	-0.325875	0.568075	1.239058
F	1.071854	1.820258	-0.067213
O	0.630510	-0.385556	-0.720079
H	0.346702	-1.295717	-0.426117
H	-0.097814	-0.059294	-1.438631
H	-0.132421	2.880278	-1.272457
H	-2.422936	-0.052578	0.463815
H	0.153874	-1.689414	3.185053
O	-1.156212	0.322683	-2.243839
H	-1.929081	0.071137	-1.694632
O	-0.385542	-2.619710	0.253348
H	-0.155072	-3.485062	-0.091658
H	-1.129058	1.306108	-2.288298
H	-0.033941	-2.578051	1.176571
O	-2.781409	-0.614995	-0.229789
H	-2.345516	-1.462889	-0.087166
O	-0.695600	2.976115	-2.050884
H	-0.113041	3.291788	-2.744937
O	0.750658	-2.193894	2.627225
H	1.402267	-1.543555	2.334352

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	O5	1.522724
B1	F2	1.385717
B1	F4	1.384619
B1	F3	1.395326
O5	H7	1.073881
O5	H6	0.997674
H8	O19	0.965559
H9	O17	0.962238
H10	O21	0.960116
O11	H12	0.980933
O11	H15	0.984804
O13	H14	0.959677
O13	H16	0.988787
O17	H18	0.963986
O19	H20	0.959549
O21	H22	0.966080

Total SCF energy

	Value	Units
Total Energy	-781.69137308	Eh
Nuclear Repulsion	687.20789290	Eh
Electronic Energy	-1468.89926598	Eh
One Electron Energy	-2452.89162737	Eh
Two Electron Energy	983.99236140	Eh
Potential Energy	-1558.67301476	Eh
Kinetic Energy	776.98164168	Eh
Virial Ratio	2.00606157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95435	8.86162	-0.09274
y	-7.46243	6.57009	-0.89234
z	-5.68115	5.64573	-0.03542
μ [Debye]			2.28213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69137308	Eh
Dispersion correction	-0.00870171	Eh
Final Single Point Energy	-781.621	Eh
Nuclear Repulsion	687.2078929	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF3_orca
B	0.828286	0.561571	0.456567
F	1.905245	0.095067	1.193452
F	-0.326874	0.565723	1.239823
F	1.069260	1.821026	-0.066212
O	0.631088	-0.385182	-0.719176
H	0.348512	-1.295666	-0.425076
H	-0.097485	-0.061142	-1.438615
H	-0.132488	2.881026	-1.273812
H	-2.425224	-0.052748	0.466485
H	0.154118	-1.690672	3.184971
O	-1.155963	0.323035	-2.243103
H	-1.931124	0.069842	-1.697935
O	-0.384873	-2.619037	0.252472
H	-0.154753	-3.484016	-0.093504
H	-1.130741	1.306405	-2.287006
H	-0.034881	-2.578307	1.176406
O	-2.779335	-0.612810	-0.230897
H	-2.348622	-1.462743	-0.084558
O	-0.694163	2.976736	-2.053294
H	-0.110394	3.291480	-2.746578
O	0.752255	-2.194861	2.627081
H	1.404261	-1.544095	2.334707

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	O5	1.522367
B1	F2	1.385809
B1	F4	1.384772
B1	F3	1.395673
O5	H7	1.073971
O5	H6	0.997660
H8	O19	0.965521
H9	O17	0.961980
H10	O21	0.960841
O11	H12	0.980913
O11	H15	0.984673
O13	H14	0.959606
O13	H16	0.988841
O17	H18	0.964010
O19	H20	0.959423
O21	H22	0.966484

Total SCF energy

	Value	Units
Total Energy	-781.69135602	Eh
Nuclear Repulsion	687.20998529	Eh
Electronic Energy	-1468.90134132	Eh
One Electron Energy	-2452.91431023	Eh
Two Electron Energy	984.01296892	Eh
Potential Energy	-1558.67047636	Eh
Kinetic Energy	776.97912034	Eh
Virial Ratio	2.00606482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95495	8.85179	-0.10316
y	-7.46791	6.56756	-0.90034
z	-5.68492	5.65193	-0.03300
μ [Debye]			2.30499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69135602	Eh
Dispersion correction	-0.00869954	Eh
Final Single Point Energy	-781.62099625	Eh
Nuclear Repulsion	687.20998529	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF3_orca
B	0.827785	0.561645	0.457460
F	1.905244	0.095614	1.193991
F	-0.327152	0.564995	1.241430
F	1.067969	1.821573	-0.064780
O	0.630611	-0.384508	-0.718449
H	0.347638	-1.295023	-0.424637
H	-0.098154	-0.059872	-1.437410
H	-0.132576	2.880742	-1.274894
H	-2.425578	-0.051749	0.465036
H	0.154753	-1.691207	3.184895
O	-1.156462	0.321855	-2.242787
H	-1.930923	0.071594	-1.695396
O	-0.384739	-2.619068	0.252532
H	-0.154764	-3.483291	-0.095341
H	-1.129620	1.304985	-2.289494
H	-0.032752	-2.579304	1.175680
O	-2.782286	-0.613171	-0.229799
H	-2.348747	-1.461904	-0.085279
O	-0.693548	2.976539	-2.054844
H	-0.109119	3.290719	-2.747785
O	0.753249	-2.195639	2.627358
H	1.405276	-1.544893	2.334715

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	O5	1.522119
B1	F2	1.385850
B1	F4	1.384862
B1	F3	1.395887
O5	H7	1.073961
O5	H6	0.997716
H8	O19	0.965499
H9	O17	0.961889
H10	O21	0.960987
O11	H12	0.980845
O11	H15	0.984605
O13	H14	0.959576
O13	H16	0.988776
O17	H18	0.963945
O19	H20	0.959392
O21	H22	0.966566

Total SCF energy

	Value	Units
Total Energy	-781.69132705	Eh
Nuclear Repulsion	687.11869422	Eh
Electronic Energy	-1468.81002128	Eh
One Electron Energy	-2452.72294204	Eh
Two Electron Energy	983.91292077	Eh
Potential Energy	-1558.67047710	Eh
Kinetic Energy	776.97915004	Eh
Virial Ratio	2.00606474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94623	8.84964	-0.09659
y	-7.46606	6.56841	-0.89765
z	-5.69782	5.65798	-0.03985
μ [Debye]			2.29704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69132705	Eh
Dispersion correction	-0.00869834	Eh
Final Single Point Energy	-781.6209963	Eh
Nuclear Repulsion	687.11869422	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF3_orca
B	0.827785	0.561645	0.457460
F	1.905244	0.095614	1.193991
F	-0.327152	0.564995	1.241430
F	1.067969	1.821573	-0.064780
O	0.630611	-0.384508	-0.718449
H	0.347638	-1.295023	-0.424637
H	-0.098154	-0.059872	-1.437410
H	-0.132576	2.880742	-1.274894
H	-2.425578	-0.051749	0.465036
H	0.154753	-1.691207	3.184895
O	-1.156462	0.321855	-2.242787
H	-1.930923	0.071594	-1.695396
O	-0.384739	-2.619068	0.252532
H	-0.154764	-3.483291	-0.095341
H	-1.129620	1.304985	-2.289494
H	-0.032752	-2.579304	1.175680
O	-2.782286	-0.613171	-0.229799
H	-2.348747	-1.461904	-0.085279
O	-0.693548	2.976539	-2.054844
H	-0.109119	3.290719	-2.747785
O	0.753249	-2.195639	2.627358
H	1.405276	-1.544893	2.334715

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	O5	1.522119
B1	F2	1.385850
B1	F4	1.384862
B1	F3	1.395887
O5	H7	1.073961
O5	H6	0.997716
H8	O19	0.965499
H9	O17	0.961889
H10	O21	0.960987
O11	H12	0.980845
O11	H15	0.984605
O13	H14	0.959576
O13	H16	0.988776
O17	H18	0.963945
O19	H20	0.959392
O21	H22	0.966566

Total SCF energy

	Value	Units
Total Energy	-781.69132104	Eh
Nuclear Repulsion	687.11869422	Eh
Electronic Energy	-1468.81001526	Eh
One Electron Energy	-2452.72278988	Eh
Two Electron Energy	983.91277462	Eh
Potential Energy	-1558.67010885	Eh
Kinetic Energy	776.97878781	Eh
Virial Ratio	2.00606520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94623	8.84959	-0.09664
y	-7.46606	6.56836	-0.89770
z	-5.69782	5.65803	-0.03979
μ [Debye]			2.29719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69132104	Eh
Dispersion correction	-0.00869834	Eh
Final Single Point Energy	-781.62099028	Eh
Nuclear Repulsion	687.11869422	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498620
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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