/6H2O/6Agua-BF3/gas CONF24

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF24_orca
B	0.828727	0.296158	0.242229
F	1.536371	-0.719113	0.862416
F	-0.057560	0.886976	1.157077
F	1.672853	1.265768	-0.283131
O	0.051799	-0.314736	-0.894590
H	-0.593674	-1.110528	-0.614790
H	-0.409994	0.340349	-1.518223
H	-0.191865	3.868324	-0.588354
H	0.549958	-3.645023	1.965298
H	-1.448703	-0.144576	2.035436
O	-1.064755	1.421613	-2.411926
H	-0.821895	1.337670	-3.336412
O	-1.389221	-2.155122	-0.107465
H	-0.754011	-2.819576	0.237794
H	-0.678446	2.273938	-2.101103
H	-1.825308	-1.777117	0.686460
O	0.682247	-3.542112	1.020892
H	1.273335	-2.785578	0.933499
O	0.256105	3.500724	-1.353406
H	0.957235	2.945521	-0.985889
O	-2.175828	-0.776297	2.115947
H	-2.976115	-0.254620	2.031557

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	F4	1.388775
B1	F3	1.404107
B1	F2	1.384257
B1	O5	1.506375
O5	H6	1.062172
O5	H7	1.015533
H8	O19	0.959746
H9	O17	0.959163
H10	O21	0.966573
O11	H15	0.986055
O11	H12	0.959532
O13	H14	0.981934
O13	H16	0.981517
O17	H18	0.964036
O19	H20	0.966904
O21	H22	0.959024

Total SCF energy

	Value	Units
Total Energy	-781.69008575	Eh
Nuclear Repulsion	676.00679439	Eh
Electronic Energy	-1457.69688014	Eh
One Electron Energy	-2430.73925623	Eh
Two Electron Energy	973.04237609	Eh
Potential Energy	-1558.69723593	Eh
Kinetic Energy	777.00715018	Eh
Virial Ratio	2.00602689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25328	9.27119	-0.98209
y	-3.18818	3.84938	0.66120
z	-3.35974	3.52597	0.16623
μ [Debye]			3.03882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69008575	Eh
Dispersion correction	-0.00817369	Eh
Final Single Point Energy	-781.62000653	Eh
Nuclear Repulsion	676.00679439	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF24_orca
B	0.829484	0.295891	0.242438
F	1.537475	-0.720007	0.861197
F	-0.056309	0.886031	1.159123
F	1.672762	1.265826	-0.282752
O	0.051598	-0.314219	-0.894173
H	-0.591963	-1.111884	-0.615409
H	-0.410429	0.340224	-1.517980
H	-0.190821	3.871797	-0.589926
H	0.550232	-3.644664	1.964952
H	-1.450328	-0.143917	2.036933
O	-1.064755	1.421198	-2.413756
H	-0.821228	1.337608	-3.338278
O	-1.389324	-2.154365	-0.106998
H	-0.754292	-2.819421	0.237490
H	-0.679356	2.273844	-2.102709
H	-1.824536	-1.776680	0.687426
O	0.682069	-3.541960	1.020119
H	1.273123	-2.785268	0.932426
O	0.255937	3.499387	-1.353390
H	0.956503	2.945245	-0.983226
O	-2.176827	-0.776242	2.117277
H	-2.977752	-0.255788	2.032521

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	F4	1.388422
B1	F3	1.404708
B1	F2	1.384255
B1	O5	1.506395
O5	H6	1.062144
O5	H7	1.015332
H8	O19	0.959770
H9	O17	0.959499
H10	O21	0.966484
O11	H15	0.986047
O11	H12	0.959705
O13	H14	0.981956
O13	H16	0.981410
O17	H18	0.964167
O19	H20	0.966896
O21	H22	0.958925

Total SCF energy

	Value	Units
Total Energy	-781.69007321	Eh
Nuclear Repulsion	675.94346900	Eh
Electronic Energy	-1457.63354221	Eh
One Electron Energy	-2430.61802165	Eh
Two Electron Energy	972.98447944	Eh
Potential Energy	-1558.69567346	Eh
Kinetic Energy	777.00560025	Eh
Virial Ratio	2.00602888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25829	9.27730	-0.98099
y	-3.18244	3.84623	0.66378
z	-3.36281	3.52796	0.16515
μ [Debye]			3.03979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69007321	Eh
Dispersion correction	-0.00817113	Eh
Final Single Point Energy	-781.62000548	Eh
Nuclear Repulsion	675.943469	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF24_orca
B	0.830181	0.295356	0.242869
F	1.537444	-0.721891	0.860283
F	-0.054445	0.885733	1.161428
F	1.673461	1.264803	-0.282172
O	0.050553	-0.313390	-0.893260
H	-0.594189	-1.109885	-0.614082
H	-0.409570	0.340577	-1.518517
H	-0.189685	3.875959	-0.592175
H	0.551106	-3.644325	1.964126
H	-1.452072	-0.143495	2.038531
O	-1.064684	1.421191	-2.415979
H	-0.820165	1.337716	-3.340332
O	-1.388784	-2.154569	-0.106528
H	-0.753657	-2.819308	0.238417
H	-0.679415	2.273682	-2.104513
H	-1.824401	-1.776863	0.687585
O	0.682897	-3.542057	1.019080
H	1.273212	-2.784706	0.931246
O	0.256347	3.499084	-1.353878
H	0.954471	2.943557	-0.981091
O	-2.177741	-0.776747	2.118456
H	-2.979581	-0.257778	2.033781

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	F4	1.388026
B1	F3	1.405297
B1	F2	1.384273
B1	O5	1.506380
O5	H6	1.062091
O5	H7	1.015053
H8	O19	0.959776
H9	O17	0.959656
H10	O21	0.966432
O11	H15	0.985994
O11	H12	0.959784
O13	H14	0.981963
O13	H16	0.981346
O17	H18	0.964244
O19	H20	0.966932
O21	H22	0.958878

Total SCF energy

	Value	Units
Total Energy	-781.69006083	Eh
Nuclear Repulsion	675.85147756	Eh
Electronic Energy	-1457.54153838	Eh
One Electron Energy	-2430.43385776	Eh
Two Electron Energy	972.89231938	Eh
Potential Energy	-1558.69494900	Eh
Kinetic Energy	777.00488818	Eh
Virial Ratio	2.00602979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.26633	9.28299	-0.98334
y	-3.17231	3.84003	0.66773
z	-3.36712	3.53211	0.16499
μ [Debye]			3.05019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69006083	Eh
Dispersion correction	-0.0081686	Eh
Final Single Point Energy	-781.62000633	Eh
Nuclear Repulsion	675.85147756	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF24_orca
B	0.830181	0.295356	0.242869
F	1.537444	-0.721891	0.860283
F	-0.054445	0.885733	1.161428
F	1.673461	1.264803	-0.282172
O	0.050553	-0.313390	-0.893260
H	-0.594189	-1.109885	-0.614082
H	-0.409570	0.340577	-1.518517
H	-0.189685	3.875959	-0.592175
H	0.551106	-3.644325	1.964126
H	-1.452072	-0.143495	2.038531
O	-1.064684	1.421191	-2.415979
H	-0.820165	1.337716	-3.340332
O	-1.388784	-2.154569	-0.106528
H	-0.753657	-2.819308	0.238417
H	-0.679415	2.273682	-2.104513
H	-1.824401	-1.776863	0.687585
O	0.682897	-3.542057	1.019080
H	1.273212	-2.784706	0.931246
O	0.256347	3.499084	-1.353878
H	0.954471	2.943557	-0.981091
O	-2.177741	-0.776747	2.118456
H	-2.979581	-0.257778	2.033781

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	F4	1.388026
B1	F3	1.405297
B1	F2	1.384273
B1	O5	1.506380
O5	H6	1.062091
O5	H7	1.015053
H8	O19	0.959776
H9	O17	0.959656
H10	O21	0.966432
O11	H15	0.985994
O11	H12	0.959784
O13	H14	0.981963
O13	H16	0.981346
O17	H18	0.964244
O19	H20	0.966932
O21	H22	0.958878

Total SCF energy

	Value	Units
Total Energy	-781.69005773	Eh
Nuclear Repulsion	675.85147756	Eh
Electronic Energy	-1457.54153528	Eh
One Electron Energy	-2430.43366687	Eh
Two Electron Energy	972.89213158	Eh
Potential Energy	-1558.69474958	Eh
Kinetic Energy	777.00469185	Eh
Virial Ratio	2.00603004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.26633	9.28297	-0.98336
y	-3.17231	3.84000	0.66770
z	-3.36712	3.53213	0.16500
μ [Debye]			3.05020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69005773	Eh
Dispersion correction	-0.0081686	Eh
Final Single Point Energy	-781.62000323	Eh
Nuclear Repulsion	675.85147756	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498614
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