/6H2O/6Agua-BF3/water CONF54

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF54_orca
B	-0.482147	0.892965	0.080761
F	-1.555515	0.535228	0.886358
F	-0.633224	2.184086	-0.408353
F	0.709838	0.791891	0.802766
O	-0.470512	-0.042678	-1.094476
H	-0.362724	-1.065294	-0.894427
H	0.159877	0.217843	-1.866988
H	2.777538	1.762693	-0.723115
H	-2.105058	-3.157838	1.620025
H	-1.130726	-0.588151	3.254720
O	1.095545	0.618531	-2.970840
H	1.731022	1.225739	-2.520254
O	-0.227041	-2.486007	-0.700508
H	-0.580780	-2.760988	0.191157
H	0.603718	1.179284	-3.581078
H	0.714235	-2.694350	-0.680325
O	-1.144855	-3.215166	1.658831
H	-0.874693	-2.500945	2.277091
O	2.707107	2.264276	-1.542371
H	2.099837	2.977901	-1.320587
O	-0.379336	-1.186467	3.327843
H	0.312146	-0.748437	2.819285

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	F2	1.388914
B1	O5	1.502247
B1	F3	1.388903
B1	F4	1.397260
O5	H6	1.047560
O5	H7	1.030551
H8	O19	0.963186
H9	O17	0.962695
H10	O21	0.963284
O11	H15	0.963705
O11	H12	0.987705
O13	H16	0.964269
O13	H14	0.997904
O17	H18	0.982520
O19	H20	0.962926
O21	H22	0.963664

Solvation input


CPCM Dielectric	-0.06540225Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72367931	Eh
Nuclear Repulsion	658.33923651	Eh
Electronic Energy	-1440.06291582	Eh
One Electron Energy	-2395.70718190	Eh
Two Electron Energy	955.64426609	Eh
Potential Energy	-1558.64420026	Eh
Kinetic Energy	776.92052095	Eh
Virial Ratio	2.00618230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10200	-4.34171	0.76029
y	-10.00020	9.97289	-0.02731
z	-2.72033	2.22601	-0.49432
μ [Debye]			2.30609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72367931	Eh
Dispersion correction	-0.00774051	Eh
Final Single Point Energy	-781.66351581	Eh
CPCM Dielectric	-0.06540225	Eh
Nuclear Repulsion	658.33923651	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF54_orca
B	-0.484262	0.892623	0.080065
F	-1.557035	0.536507	0.886713
F	-0.636565	2.183062	-0.409909
F	0.707446	0.795248	0.802207
O	-0.470984	-0.043665	-1.094352
H	-0.360223	-1.065763	-0.894314
H	0.158612	0.218544	-1.866506
H	2.777344	1.762917	-0.720027
H	-2.107380	-3.153169	1.616006
H	-1.126194	-0.588838	3.258588
O	1.095566	0.617447	-2.967843
H	1.727007	1.228247	-2.517926
O	-0.224426	-2.486744	-0.700543
H	-0.579767	-2.760098	0.190559
H	0.602100	1.174534	-3.580277
H	0.716604	-2.693556	-0.676083
O	-1.147602	-3.214553	1.656385
H	-0.876276	-2.501362	2.275255
O	2.707741	2.260941	-1.541721
H	2.104115	2.979252	-1.323001
O	-0.375562	-1.188511	3.325679
H	0.313990	-0.748939	2.816567

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	F2	1.388647
B1	O5	1.502021
B1	F3	1.388706
B1	F4	1.396832
O5	H6	1.047362
O5	H7	1.030226
H8	O19	0.963355
H9	O17	0.962586
H10	O21	0.963098
O11	H15	0.963810
O11	H12	0.987026
O13	H16	0.963798
O13	H14	0.997523
O17	H18	0.982476
O19	H20	0.963418
O21	H22	0.963276

Solvation input


CPCM Dielectric	-0.06550706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72372230	Eh
Nuclear Repulsion	658.45022712	Eh
Electronic Energy	-1440.17394943	Eh
One Electron Energy	-2395.93227968	Eh
Two Electron Energy	955.75833025	Eh
Potential Energy	-1558.65286891	Eh
Kinetic Energy	776.92914661	Eh
Virial Ratio	2.00617119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.11974	-4.35649	0.76325
y	-9.99705	9.98182	-0.01523
z	-2.71277	2.22254	-0.49022
μ [Debye]			2.30605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7237223	Eh
Dispersion correction	-0.00774161	Eh
Final Single Point Energy	-781.66355649	Eh
CPCM Dielectric	-0.06550706	Eh
Nuclear Repulsion	658.45022712	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF54_orca
B	-0.487927	0.893085	0.078436
F	-1.560151	0.539579	0.886309
F	-0.641265	2.182121	-0.414680
F	0.703899	0.799445	0.799894
O	-0.473628	-0.045606	-1.093424
H	-0.361306	-1.066977	-0.892543
H	0.156873	0.216634	-1.864824
H	2.777146	1.762354	-0.718234
H	-2.112475	-3.144086	1.609540
H	-1.118207	-0.590946	3.262955
O	1.092350	0.615995	-2.963704
H	1.726840	1.222084	-2.512435
O	-0.217468	-2.488170	-0.700264
H	-0.576730	-2.762658	0.188503
H	0.600605	1.176115	-3.574763
H	0.723979	-2.690679	-0.668104
O	-1.153246	-3.211854	1.652438
H	-0.879677	-2.499367	2.271047
O	2.706966	2.258308	-1.541344
H	2.106954	2.980502	-1.324062
O	-0.367716	-1.191229	3.323485
H	0.318430	-0.750515	2.811315

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	F2	1.388269
B1	O5	1.501533
B1	F3	1.388629
B1	F4	1.396323
O5	H6	1.046980
O5	H7	1.030223
H8	O19	0.963538
H9	O17	0.962576
H10	O21	0.962933
O11	H15	0.963816
O11	H12	0.986694
O13	H16	0.963518
O13	H14	0.997156
O17	H18	0.982423
O19	H20	0.963738
O21	H22	0.962987

Solvation input


CPCM Dielectric	-0.06559446Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72373452	Eh
Nuclear Repulsion	658.60416754	Eh
Electronic Energy	-1440.32790207	Eh
One Electron Energy	-2396.23800953	Eh
Two Electron Energy	955.91010746	Eh
Potential Energy	-1558.65906101	Eh
Kinetic Energy	776.93532649	Eh
Virial Ratio	2.00616320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15380	-4.37893	0.77487
y	-10.00300	9.99657	-0.00643
z	-2.68867	2.20932	-0.47935
μ [Debye]			2.31601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72373452	Eh
Dispersion correction	-0.0077447	Eh
Final Single Point Energy	-781.66356924	Eh
CPCM Dielectric	-0.06559446	Eh
Nuclear Repulsion	658.60416754	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF54_orca
B	-0.487927	0.893085	0.078436
F	-1.560151	0.539579	0.886309
F	-0.641265	2.182121	-0.414680
F	0.703899	0.799445	0.799894
O	-0.473628	-0.045606	-1.093424
H	-0.361306	-1.066977	-0.892543
H	0.156873	0.216634	-1.864824
H	2.777146	1.762354	-0.718234
H	-2.112475	-3.144086	1.609540
H	-1.118207	-0.590946	3.262955
O	1.092350	0.615995	-2.963704
H	1.726840	1.222084	-2.512435
O	-0.217468	-2.488170	-0.700264
H	-0.576730	-2.762658	0.188503
H	0.600605	1.176115	-3.574763
H	0.723979	-2.690679	-0.668104
O	-1.153246	-3.211854	1.652438
H	-0.879677	-2.499367	2.271047
O	2.706966	2.258308	-1.541344
H	2.106954	2.980502	-1.324062
O	-0.367716	-1.191229	3.323485
H	0.318430	-0.750515	2.811315

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	F2	1.388269
B1	O5	1.501533
B1	F3	1.388629
B1	F4	1.396323
O5	H6	1.046980
O5	H7	1.030223
H8	O19	0.963538
H9	O17	0.962576
H10	O21	0.962933
O11	H15	0.963816
O11	H12	0.986694
O13	H16	0.963518
O13	H14	0.997156
O17	H18	0.982423
O19	H20	0.963738
O21	H22	0.962987

Solvation input


CPCM Dielectric	-0.06559427Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.72372332	Eh
Nuclear Repulsion	658.60416754	Eh
Electronic Energy	-1440.32789086	Eh
One Electron Energy	-2396.23703316	Eh
Two Electron Energy	955.90914230	Eh
Potential Energy	-1558.65819146	Eh
Kinetic Energy	776.93446815	Eh
Virial Ratio	2.00616430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15380	-4.37887	0.77492
y	-10.00300	9.99659	-0.00642
z	-2.68867	2.20922	-0.47945
μ [Debye]			2.31626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72372332	Eh
Dispersion correction	-0.0077447	Eh
Final Single Point Energy	-781.66355803	Eh
CPCM Dielectric	-0.06559427	Eh
Nuclear Repulsion	658.60416754	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498139
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results