/6H2O/6Agua-BF3/basicity/water CONF47

Title:	/6H2O/6Agua-BF3/basicity/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498280
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF47_orca
B	0.089618	-1.364522	0.293690
F	-1.147989	-1.979921	0.492610
F	0.385795	-0.526614	1.364504
F	1.076148	-2.345731	0.157340
O	0.047270	-0.506763	-0.925954
H	-1.092480	0.624168	-0.878474
H	1.287049	0.296175	-1.141283
H	4.509466	-0.723100	-0.367631
H	-0.425530	2.328646	1.617024
H	-3.402518	-0.767060	0.505858
O	2.168546	0.826394	-1.246320
H	2.016034	1.720939	-0.902863
O	-1.812341	1.322606	-0.771389
H	-1.486323	1.971731	-0.039697
H	2.901302	0.360836	-0.640710
H	-2.641308	0.826311	-0.417170
O	-0.955775	2.880327	1.029240
H	-1.692265	3.181431	1.574927
O	3.840492	-0.302389	0.188317
H	3.375366	-1.034752	0.613840
O	-3.800773	0.025212	0.122468
H	-4.316658	-0.298171	-0.625921
H	-0.111989	-1.021713	-1.728763

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.491669
B1	F3	1.391565
B1	F4	1.398071
B1	F2	1.396408
O5	H23	0.966974
H6	O13	1.008703
H7	O11	1.034022
H8	O19	0.966231
H9	O17	0.964884
H10	O21	0.966069
O11	H12	0.970275
O11	H15	1.058508
O13	H16	1.029061
O13	H14	1.031031
O17	H18	0.964808
O19	H20	0.966317
O21	H22	0.964780

Solvation input


CPCM Dielectric	-0.16464745Eh
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	-782.16616809	Eh
Nuclear Repulsion	678.93859054	Eh
Electronic Energy	-1461.10475863	Eh
One Electron Energy	-2422.04719715	Eh
Two Electron Energy	960.94243852	Eh
Potential Energy	-1559.38816827	Eh
Kinetic Energy	777.22200018	Eh
Virial Ratio	2.00636133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26278	1.52142	0.25864
y	14.15134	-11.47275	2.67859
z	-5.05249	3.49545	-1.55704
μ [Debye]			7.90255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16616809	Eh
Dispersion correction	-0.00838083	Eh
Final Single Point Energy	-782.10468722	Eh
CPCM Dielectric	-0.16464745	Eh
Nuclear Repulsion	678.93859054	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF47_orca
B	0.091762	-1.368409	0.293386
F	-1.145309	-1.983600	0.492920
F	0.390384	-0.531783	1.364286
F	1.076640	-2.349502	0.154028
O	0.048293	-0.507239	-0.924613
H	-1.091306	0.624066	-0.876400
H	1.288806	0.294363	-1.142195
H	4.505333	-0.723164	-0.369977
H	-0.426401	2.330955	1.617647
H	-3.402930	-0.764807	0.502361
O	2.170132	0.824644	-1.247905
H	2.014031	1.721148	-0.911398
O	-1.811113	1.322242	-0.769928
H	-1.487979	1.967494	-0.033353
H	2.898447	0.365336	-0.632043
H	-2.642229	0.824495	-0.422221
O	-0.955263	2.882374	1.028383
H	-1.692529	3.183641	1.572935
O	3.841452	-0.301108	0.190169
H	3.376736	-1.032197	0.617540
O	-3.801281	0.028191	0.122753
H	-4.320848	-0.294058	-0.623570
H	-0.113694	-1.019047	-1.729165

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492322
B1	F3	1.391382
B1	F4	1.397122
B1	F2	1.395929
O5	H23	0.967208
H6	O13	1.008419
H7	O11	1.033977
H8	O19	0.965729
H9	O17	0.964878
H10	O21	0.965211
O11	H12	0.970218
O11	H15	1.058628
O13	H16	1.029275
O13	H14	1.031168
O17	H18	0.964811
O19	H20	0.965970
O21	H22	0.964776

Solvation input


CPCM Dielectric	-0.16488500Eh
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	-782.16610560	Eh
Nuclear Repulsion	678.80751911	Eh
Electronic Energy	-1460.97362471	Eh
One Electron Energy	-2421.78086291	Eh
Two Electron Energy	960.80723820	Eh
Potential Energy	-1559.39420828	Eh
Kinetic Energy	777.22810268	Eh
Virial Ratio	2.00635335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29683	1.52925	0.23242
y	14.18838	-11.49906	2.68932
z	-5.04712	3.49086	-1.55625
μ [Debye]			7.91981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1661056	Eh
Dispersion correction	-0.00837661	Eh
Final Single Point Energy	-782.10466802	Eh
CPCM Dielectric	-0.164885	Eh
Nuclear Repulsion	678.80751911	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF47_orca
B	0.095379	-1.374904	0.292695
F	-1.140578	-1.990422	0.493058
F	0.396733	-0.539410	1.363481
F	1.078776	-2.354942	0.149198
O	0.048977	-0.508953	-0.923084
H	-1.091874	0.621658	-0.871519
H	1.288296	0.293748	-1.143266
H	4.502668	-0.719626	-0.364754
H	-0.428839	2.331790	1.618984
H	-3.406932	-0.762574	0.498296
O	2.169645	0.822992	-1.253355
H	2.015284	1.718595	-0.914061
O	-1.810713	1.320739	-0.767372
H	-1.483350	1.971524	-0.037033
H	2.898166	0.360869	-0.639614
H	-2.641485	0.826661	-0.412874
O	-0.955211	2.884403	1.028507
H	-1.694801	3.183679	1.571101
O	3.839283	-0.295130	0.193210
H	3.375892	-1.024178	0.624824
O	-3.804013	0.031818	0.122318
H	-4.323524	-0.288144	-0.625024
H	-0.116658	-1.016171	-1.730096

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493366
B1	F3	1.391203
B1	F4	1.395756
B1	F2	1.395205
O5	H23	0.967457
H6	O13	1.008112
H7	O11	1.033922
H8	O19	0.965194
H9	O17	0.964941
H10	O21	0.964412
O11	H12	0.970079
O11	H15	1.058763
O13	H16	1.029546
O13	H14	1.031544
O17	H18	0.964867
O19	H20	0.965677
O21	H22	0.964773

Solvation input


CPCM Dielectric	-0.16508238Eh
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	-782.16603213	Eh
Nuclear Repulsion	678.60143370	Eh
Electronic Energy	-1460.76746583	Eh
One Electron Energy	-2421.36741220	Eh
Two Electron Energy	960.59994637	Eh
Potential Energy	-1559.40074300	Eh
Kinetic Energy	777.23471087	Eh
Virial Ratio	2.00634470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33405	1.55327	0.21922
y	14.24604	-11.54331	2.70273
z	-5.03276	3.48562	-1.54714
μ [Debye]			7.93532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16603213	Eh
Dispersion correction	-0.00837067	Eh
Final Single Point Energy	-782.10465711	Eh
CPCM Dielectric	-0.16508238	Eh
Nuclear Repulsion	678.6014337	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF47_orca
B	0.096867	-1.376188	0.291574
F	-1.138988	-1.991735	0.492130
F	0.397746	-0.539639	1.361858
F	1.080833	-2.355647	0.148360
O	0.049347	-0.510539	-0.924662
H	-1.089987	0.621742	-0.870137
H	1.289055	0.290695	-1.146202
H	4.501738	-0.718226	-0.362204
H	-0.428121	2.332795	1.621137
H	-3.409834	-0.761760	0.499148
O	2.169882	0.821242	-1.255920
H	2.013546	1.717495	-0.918873
O	-1.808996	1.320764	-0.765788
H	-1.484456	1.968372	-0.031485
H	2.898215	0.361669	-0.639959
H	-2.641997	0.825654	-0.417437
O	-0.954903	2.884222	1.029857
H	-1.693863	3.185124	1.572467
O	3.838289	-0.292585	0.195533
H	3.374678	-1.021057	0.628395
O	-3.804281	0.034108	0.121641
H	-4.326136	-0.285029	-0.624494
H	-0.117518	-1.017453	-1.731328

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493598
B1	F3	1.391348
B1	F4	1.395722
B1	F2	1.395155
O5	H23	0.967221
H6	O13	1.008213
H7	O11	1.034106
H8	O19	0.965611
H9	O17	0.964978
H10	O21	0.965146
O11	H12	0.970212
O11	H15	1.058813
O13	H16	1.029744
O13	H14	1.031467
O17	H18	0.964899
O19	H20	0.965907
O21	H22	0.964831

Solvation input


CPCM Dielectric	-0.16500690Eh
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	-782.16602087	Eh
Nuclear Repulsion	678.56437882	Eh
Electronic Energy	-1460.73039969	Eh
One Electron Energy	-2421.30342282	Eh
Two Electron Energy	960.57302313	Eh
Potential Energy	-1559.39636626	Eh
Kinetic Energy	777.23034539	Eh
Virial Ratio	2.00635034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35241	1.55905	0.20664
y	14.25279	-11.55156	2.70123
z	-5.02172	3.48009	-1.54163
μ [Debye]			7.92291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16602087	Eh
Dispersion correction	-0.00836856	Eh
Final Single Point Energy	-782.10465949	Eh
CPCM Dielectric	-0.1650069	Eh
Nuclear Repulsion	678.56437882	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF47_orca
B	0.096867	-1.376188	0.291574
F	-1.138988	-1.991735	0.492130
F	0.397746	-0.539639	1.361858
F	1.080833	-2.355647	0.148360
O	0.049347	-0.510539	-0.924662
H	-1.089987	0.621742	-0.870137
H	1.289055	0.290695	-1.146202
H	4.501738	-0.718226	-0.362204
H	-0.428121	2.332795	1.621137
H	-3.409834	-0.761760	0.499148
O	2.169882	0.821242	-1.255920
H	2.013546	1.717495	-0.918873
O	-1.808996	1.320764	-0.765788
H	-1.484456	1.968372	-0.031485
H	2.898215	0.361669	-0.639959
H	-2.641997	0.825654	-0.417437
O	-0.954903	2.884222	1.029857
H	-1.693863	3.185124	1.572467
O	3.838289	-0.292585	0.195533
H	3.374678	-1.021057	0.628395
O	-3.804281	0.034108	0.121641
H	-4.326136	-0.285029	-0.624494
H	-0.117518	-1.017453	-1.731328

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.493598
B1	F3	1.391348
B1	F4	1.395722
B1	F2	1.395155
O5	H23	0.967221
H6	O13	1.008213
H7	O11	1.034106
H8	O19	0.965611
H9	O17	0.964978
H10	O21	0.965146
O11	H12	0.970212
O11	H15	1.058813
O13	H16	1.029744
O13	H14	1.031467
O17	H18	0.964899
O19	H20	0.965907
O21	H22	0.964831

Solvation input


CPCM Dielectric	-0.16500692Eh
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	-782.16603628	Eh
Nuclear Repulsion	678.56437882	Eh
Electronic Energy	-1460.73041510	Eh
One Electron Energy	-2421.30433902	Eh
Two Electron Energy	960.57392391	Eh
Potential Energy	-1559.39740370	Eh
Kinetic Energy	777.23136742	Eh
Virial Ratio	2.00634903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35241	1.55893	0.20652
y	14.25279	-11.55155	2.70124
z	-5.02172	3.48005	-1.54167
μ [Debye]			7.92295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16603628	Eh
Dispersion correction	-0.00836856	Eh
Final Single Point Energy	-782.1046749	Eh
CPCM Dielectric	-0.16500692	Eh
Nuclear Repulsion	678.56437882	Eh

Report data

This HTML file

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

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