/6H2O/6Agua-BF3/acidity/water CONF19

Title:	/6H2O/6Agua-BF3/acidity/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498479
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/water CONF19_orca
B	-2.012435	0.029756	-0.263972
F	-1.303389	-0.140517	-1.476106
F	-1.767348	1.356215	0.201089
F	-3.390104	-0.054136	-0.543412
O	-1.558902	-0.968249	0.652199
H	-1.973791	-0.882781	1.514801
H	1.147184	0.550443	1.918036
H	0.206416	1.726886	0.383897
H	1.499815	-1.502541	1.552033
O	1.658938	-0.576932	-1.307214
H	0.724339	-0.514264	-1.538443
O	3.571034	1.335388	-2.186312
H	3.373618	2.060990	-1.588968
H	1.691830	-1.196117	-0.541553
H	2.942326	0.646203	-1.921859
O	1.160785	1.644961	0.510638
H	1.422257	0.975742	-0.145566
O	1.118628	-0.145203	2.610204
H	0.177927	-0.295994	2.746966
O	1.657500	-2.200086	0.877187
H	0.799326	-2.623235	0.774663

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	F2	1.414570
B1	F3	1.426830
B1	F4	1.408225
B1	O5	1.428662
O5	H6	0.960999
H7	O18	0.981751
H8	O16	0.966227
H9	O20	0.983286
O10	H14	0.985246
O10	H11	0.964816
O12	H15	0.969631
O12	H13	0.960360
O16	H17	0.973050
O18	H19	0.962476
O20	H21	0.962304

Solvation input


CPCM Dielectric	-0.12251687Eh
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	-781.26682450	Eh
Nuclear Repulsion	640.61589932	Eh
Electronic Energy	-1421.88272382	Eh
One Electron Energy	-2374.22692082	Eh
Two Electron Energy	952.34419700	Eh
Potential Energy	-1557.81765395	Eh
Kinetic Energy	776.55082946	Eh
Virial Ratio	2.00607300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.30808	-20.09851	-0.79043
y	-2.36751	1.94088	-0.42663
z	5.47811	-3.56887	1.90924
μ [Debye]			5.36314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2668245	Eh
Dispersion correction	-0.00776154	Eh
Final Single Point Energy	-781.20564834	Eh
CPCM Dielectric	-0.12251687	Eh
Nuclear Repulsion	640.61589932	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF19_orca
B	-2.011293	0.031137	-0.265151
F	-1.298901	-0.142422	-1.474339
F	-1.771847	1.359977	0.194947
F	-3.388184	-0.058722	-0.546696
O	-1.556822	-0.961984	0.656874
H	-1.975291	-0.875639	1.517556
H	1.147404	0.548804	1.918987
H	0.206612	1.728736	0.383468
H	1.499720	-1.504611	1.551731
O	1.658418	-0.579186	-1.309766
H	0.722478	-0.513596	-1.534997
O	3.569640	1.335543	-2.184770
H	3.371964	2.060739	-1.586849
H	1.693741	-1.195597	-0.541995
H	2.938119	0.647284	-1.924295
O	1.160535	1.643928	0.511753
H	1.421437	0.975689	-0.145621
O	1.118901	-0.147424	2.610489
H	0.178286	-0.299027	2.747328
O	1.659298	-2.201107	0.876323
H	0.801743	-2.625995	0.773349

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	F2	1.414129
B1	F3	1.426478
B1	F4	1.408251
B1	O5	1.429323
O5	H6	0.960909
H7	O18	0.981693
H8	O16	0.966239
H9	O20	0.983233
O10	H14	0.985232
O10	H11	0.964891
O12	H15	0.969725
O12	H13	0.960466
O16	H17	0.973013
O18	H19	0.962530
O20	H21	0.962566

Solvation input


CPCM Dielectric	-0.12251804Eh
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	-781.26674889	Eh
Nuclear Repulsion	640.62986406	Eh
Electronic Energy	-1421.89661296	Eh
One Electron Energy	-2374.25449971	Eh
Two Electron Energy	952.35788675	Eh
Potential Energy	-1557.81585166	Eh
Kinetic Energy	776.54910276	Eh
Virial Ratio	2.00607514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.29779	-20.09534	-0.79755
y	-2.36320	1.94524	-0.41796
z	5.49392	-3.58363	1.91030
μ [Debye]			5.36795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26674889	Eh
Dispersion correction	-0.00776186	Eh
Final Single Point Energy	-781.20557411	Eh
CPCM Dielectric	-0.12251804	Eh
Nuclear Repulsion	640.62986406	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF19_orca
B	-2.010678	0.032221	-0.266400
F	-1.299169	-0.143770	-1.475493
F	-1.769689	1.360998	0.192017
F	-3.387863	-0.056827	-0.546650
O	-1.556799	-0.960641	0.656829
H	-1.974642	-0.872926	1.517718
H	1.146797	0.547928	1.919058
H	0.206075	1.728859	0.383714
H	1.502249	-1.505069	1.551401
O	1.658342	-0.578757	-1.308031
H	0.723332	-0.515535	-1.537836
O	3.562665	1.338211	-2.188576
H	3.370577	2.061457	-1.586389
H	1.691668	-1.198573	-0.543054
H	2.940370	0.645348	-1.918112
O	1.159989	1.645313	0.512333
H	1.421799	0.976584	-0.144037
O	1.118736	-0.148319	2.610515
H	0.178276	-0.300651	2.747687
O	1.661028	-2.202626	0.876889
H	0.802905	-2.626706	0.774710

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	F2	1.413904
B1	F3	1.426138
B1	F4	1.408229
B1	O5	1.429732
O5	H6	0.960946
H7	O18	0.981662
H8	O16	0.966165
H9	O20	0.983241
O10	H14	0.985126
O10	H11	0.964910
O12	H15	0.969774
O12	H13	0.960527
O16	H17	0.972915
O18	H19	0.962542
O20	H21	0.962632

Solvation input


CPCM Dielectric	-0.12251898Eh
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	-781.26679842	Eh
Nuclear Repulsion	640.64295194	Eh
Electronic Energy	-1421.90975036	Eh
One Electron Energy	-2374.28527856	Eh
Two Electron Energy	952.37552820	Eh
Potential Energy	-1557.81682279	Eh
Kinetic Energy	776.55002437	Eh
Virial Ratio	2.00607401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.29993	-20.08533	-0.78541
y	-2.37465	1.94653	-0.42812
z	5.50830	-3.59096	1.91734
μ [Debye]			5.37778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26679842	Eh
Dispersion correction	-0.0077609	Eh
Final Single Point Energy	-781.20562209	Eh
CPCM Dielectric	-0.12251898	Eh
Nuclear Repulsion	640.64295194	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF19_orca
B	-2.010334	0.032651	-0.266862
F	-1.300811	-0.143973	-1.477043
F	-1.765588	1.360400	0.192182
F	-3.388016	-0.053160	-0.545555
O	-1.557332	-0.962002	0.654823
H	-1.973376	-0.873551	1.516625
H	1.146307	0.547681	1.918715
H	0.205805	1.728558	0.384567
H	1.504159	-1.505118	1.551743
O	1.658128	-0.578693	-1.307117
H	0.723555	-0.518106	-1.539380
O	3.568881	1.334285	-2.180321
H	3.364334	2.064008	-1.590260
H	1.691263	-1.199385	-0.542902
H	2.934967	0.647618	-1.921440
O	1.159934	1.646559	0.512128
H	1.421854	0.977203	-0.143426
O	1.118608	-0.148243	2.610486
H	0.178248	-0.300574	2.748023
O	1.661935	-2.203272	0.877583
H	0.803436	-2.626359	0.775806

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	F2	1.413915
B1	F3	1.426022
B1	F4	1.408205
B1	O5	1.429702
O5	H6	0.961051
H7	O18	0.981644
H8	O16	0.966104
H9	O20	0.983262
O10	H14	0.985079
O10	H11	0.964906
O12	H15	0.969731
O12	H13	0.960472
O16	H17	0.972826
O18	H19	0.962496
O20	H21	0.962487

Solvation input


CPCM Dielectric	-0.12253035Eh
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	-781.26681390	Eh
Nuclear Repulsion	640.65595804	Eh
Electronic Energy	-1421.92277194	Eh
One Electron Energy	-2374.30876702	Eh
Two Electron Energy	952.38599508	Eh
Potential Energy	-1557.81730547	Eh
Kinetic Energy	776.55049158	Eh
Virial Ratio	2.00607343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.28390	-20.08897	-0.80507
y	-2.37603	1.95479	-0.42124
z	5.49855	-3.60059	1.89796
μ [Debye]			5.34856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2668139	Eh
Dispersion correction	-0.00776075	Eh
Final Single Point Energy	-781.20563324	Eh
CPCM Dielectric	-0.12253035	Eh
Nuclear Repulsion	640.65595804	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF19_orca
B	-2.010334	0.032651	-0.266862
F	-1.300811	-0.143973	-1.477043
F	-1.765588	1.360400	0.192182
F	-3.388016	-0.053160	-0.545555
O	-1.557332	-0.962002	0.654823
H	-1.973376	-0.873551	1.516625
H	1.146307	0.547681	1.918715
H	0.205805	1.728558	0.384567
H	1.504159	-1.505118	1.551743
O	1.658128	-0.578693	-1.307117
H	0.723555	-0.518106	-1.539380
O	3.568881	1.334285	-2.180321
H	3.364334	2.064008	-1.590260
H	1.691263	-1.199385	-0.542902
H	2.934967	0.647618	-1.921440
O	1.159934	1.646559	0.512128
H	1.421854	0.977203	-0.143426
O	1.118608	-0.148243	2.610486
H	0.178248	-0.300574	2.748023
O	1.661935	-2.203272	0.877583
H	0.803436	-2.626359	0.775806

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	F2	1.413915
B1	F3	1.426022
B1	F4	1.408205
B1	O5	1.429702
O5	H6	0.961051
H7	O18	0.981644
H8	O16	0.966104
H9	O20	0.983262
O10	H14	0.985079
O10	H11	0.964906
O12	H15	0.969731
O12	H13	0.960472
O16	H17	0.972826
O18	H19	0.962496
O20	H21	0.962487

Solvation input


CPCM Dielectric	-0.12253027Eh
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	-781.26681569	Eh
Nuclear Repulsion	640.65595804	Eh
Electronic Energy	-1421.92277373	Eh
One Electron Energy	-2374.30875647	Eh
Two Electron Energy	952.38598274	Eh
Potential Energy	-1557.81738144	Eh
Kinetic Energy	776.55056576	Eh
Virial Ratio	2.00607333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.28390	-20.08895	-0.80505
y	-2.37603	1.95475	-0.42128
z	5.49855	-3.60055	1.89800
μ [Debye]			5.34866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26681569	Eh
Dispersion correction	-0.00776075	Eh
Final Single Point Energy	-781.20563503	Eh
CPCM Dielectric	-0.12253027	Eh
Nuclear Repulsion	640.65595804	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