/6H2O/6Agua-BF3/acidity/water CONF54

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF54_orca
B	-1.782513	-0.318607	0.055629
F	-3.090302	0.172837	-0.077432
F	-0.950623	0.471079	-0.789094
F	-1.364156	-0.143895	1.392155
O	-1.680303	-1.723131	-0.247496
H	-1.926627	-1.919535	-1.156936
H	1.142414	-2.273289	0.962975
H	2.725231	0.286554	-0.740782
H	0.941952	2.123564	1.480861
O	1.900963	-0.900835	-1.717428
H	1.592697	-1.568206	-1.064195
O	0.944817	2.781858	-0.463067
H	1.760210	2.246517	-0.493669
H	1.104091	-0.399786	-1.919895
H	0.247709	2.140164	-0.639157
O	3.114502	1.001993	-0.190297
H	2.750337	0.844963	0.687816
O	0.888469	-2.652782	0.115347
H	-0.044888	-2.377108	-0.000489
O	0.965536	1.522964	2.238749
H	0.271775	0.887447	2.033240

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	F4	1.411329
B1	O5	1.440493
B1	F2	1.403401
B1	F3	1.424501
O5	H6	0.962461
H7	O18	0.962796
H8	O16	0.983066
H9	O20	0.967301
O10	H11	0.983425
O10	H14	0.962833
O12	H13	0.975906
O12	H15	0.963711
O16	H17	0.963513
O18	H19	0.980086
O20	H21	0.963027

Solvation input


CPCM Dielectric	-0.11749070Eh
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	-781.26873073	Eh
Nuclear Repulsion	648.65146449	Eh
Electronic Energy	-1429.92019522	Eh
One Electron Energy	-2389.75630661	Eh
Two Electron Energy	959.83611139	Eh
Potential Energy	-1557.81672741	Eh
Kinetic Energy	776.54799668	Eh
Virial Ratio	2.00607913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.87550	-17.15863	-0.28313
y	-0.48669	-1.05027	-1.53696
z	-1.54693	0.83926	-0.70767
μ [Debye]			4.36066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26873073	Eh
Dispersion correction	-0.0077094	Eh
Final Single Point Energy	-781.20625989	Eh
CPCM Dielectric	-0.1174907	Eh
Nuclear Repulsion	648.65146449	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF54_orca
B	-1.784020	-0.318943	0.055746
F	-3.092189	0.170441	-0.080852
F	-0.950777	0.471392	-0.786900
F	-1.369046	-0.143347	1.393183
O	-1.679664	-1.723431	-0.246830
H	-1.923592	-1.920255	-1.156665
H	1.142146	-2.267267	0.961357
H	2.720382	0.284556	-0.738940
H	0.948418	2.116357	1.475497
O	1.899857	-0.902219	-1.719894
H	1.591255	-1.563786	-1.060787
O	0.944873	2.781846	-0.461076
H	1.761481	2.248710	-0.496388
H	1.104836	-0.398880	-1.922945
H	0.248968	2.138982	-0.637805
O	3.111534	1.003187	-0.193946
H	2.762028	0.842463	0.689945
O	0.888748	-2.651829	0.116282
H	-0.045469	-2.377668	-0.000727
O	0.959141	1.527435	2.243696
H	0.272388	0.885027	2.034892

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	F4	1.411303
B1	O5	1.440496
B1	F2	1.403375
B1	F3	1.424421
O5	H6	0.962310
H7	O18	0.962419
H8	O16	0.983081
H9	O20	0.968026
O10	H11	0.983528
O10	H14	0.962621
O12	H13	0.975874
O12	H15	0.963738
O16	H17	0.963976
O18	H19	0.980621
O20	H21	0.963284

Solvation input


CPCM Dielectric	-0.11784548Eh
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	-781.26870626	Eh
Nuclear Repulsion	648.55233284	Eh
Electronic Energy	-1429.82103910	Eh
One Electron Energy	-2389.54870327	Eh
Two Electron Energy	959.72766417	Eh
Potential Energy	-1557.81469765	Eh
Kinetic Energy	776.54599139	Eh
Virial Ratio	2.00608169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.91082	-17.15869	-0.24787
y	-0.48948	-1.05672	-1.54620
z	-1.55032	0.83263	-0.71769
μ [Debye]			4.37843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26870626	Eh
Dispersion correction	-0.00770843	Eh
Final Single Point Energy	-781.20628353	Eh
CPCM Dielectric	-0.11784548	Eh
Nuclear Repulsion	648.55233284	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF54_orca
B	-1.785631	-0.319448	0.055529
F	-3.094400	0.167908	-0.082715
F	-0.952472	0.471633	-0.786456
F	-1.372447	-0.142726	1.393335
O	-1.679101	-1.723935	-0.246443
H	-1.921725	-1.921381	-1.156458
H	1.142627	-2.263438	0.961837
H	2.721592	0.286567	-0.741703
H	0.943398	2.117997	1.476072
O	1.899561	-0.901275	-1.719277
H	1.589134	-1.564599	-1.062830
O	0.947211	2.780543	-0.458906
H	1.763222	2.246342	-0.494426
H	1.104869	-0.398605	-1.925035
H	0.250639	2.138784	-0.637184
O	3.114226	1.002707	-0.194476
H	2.763687	0.841127	0.688659
O	0.889129	-2.649542	0.117563
H	-0.045547	-2.376212	0.000915
O	0.965166	1.522410	2.238701
H	0.268164	0.887925	2.040141

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	F4	1.411268
B1	O5	1.440527
B1	F2	1.403390
B1	F3	1.424395
O5	H6	0.962278
H7	O18	0.962360
H8	O16	0.983095
H9	O20	0.967885
O10	H11	0.983507
O10	H14	0.962574
O12	H13	0.975964
O12	H15	0.963769
O16	H17	0.963801
O18	H19	0.980783
O20	H21	0.963228

Solvation input


CPCM Dielectric	-0.11759670Eh
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	-781.26873475	Eh
Nuclear Repulsion	648.57775079	Eh
Electronic Energy	-1429.84648554	Eh
One Electron Energy	-2389.61610725	Eh
Two Electron Energy	959.76962171	Eh
Potential Energy	-1557.81716327	Eh
Kinetic Energy	776.54842852	Eh
Virial Ratio	2.00607857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.91526	-17.18213	-0.26687
y	-0.47795	-1.05513	-1.53308
z	-1.54499	0.83251	-0.71249
μ [Debye]			4.35025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26873475	Eh
Dispersion correction	-0.00770766	Eh
Final Single Point Energy	-781.20628811	Eh
CPCM Dielectric	-0.1175967	Eh
Nuclear Repulsion	648.57775079	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF54_orca
B	-1.785631	-0.319448	0.055529
F	-3.094400	0.167908	-0.082715
F	-0.952472	0.471633	-0.786456
F	-1.372447	-0.142726	1.393335
O	-1.679101	-1.723935	-0.246443
H	-1.921725	-1.921381	-1.156458
H	1.142627	-2.263438	0.961837
H	2.721592	0.286567	-0.741703
H	0.943398	2.117997	1.476072
O	1.899561	-0.901275	-1.719277
H	1.589134	-1.564599	-1.062830
O	0.947211	2.780543	-0.458906
H	1.763222	2.246342	-0.494426
H	1.104869	-0.398605	-1.925035
H	0.250639	2.138784	-0.637184
O	3.114226	1.002707	-0.194476
H	2.763687	0.841127	0.688659
O	0.889129	-2.649542	0.117563
H	-0.045547	-2.376212	0.000915
O	0.965166	1.522410	2.238701
H	0.268164	0.887925	2.040141

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	F4	1.411268
B1	O5	1.440527
B1	F2	1.403390
B1	F3	1.424395
O5	H6	0.962278
H7	O18	0.962360
H8	O16	0.983095
H9	O20	0.967885
O10	H11	0.983507
O10	H14	0.962574
O12	H13	0.975964
O12	H15	0.963769
O16	H17	0.963801
O18	H19	0.980783
O20	H21	0.963228

Solvation input


CPCM Dielectric	-0.11759615Eh
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	-781.26872205	Eh
Nuclear Repulsion	648.57775079	Eh
Electronic Energy	-1429.84647284	Eh
One Electron Energy	-2389.61542441	Eh
Two Electron Energy	959.76895157	Eh
Potential Energy	-1557.81637036	Eh
Kinetic Energy	776.54764832	Eh
Virial Ratio	2.00607957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.91526	-17.18216	-0.26689
y	-0.47795	-1.05512	-1.53308
z	-1.54499	0.83256	-0.71243
μ [Debye]			4.35020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26872205	Eh
Dispersion correction	-0.00770766	Eh
Final Single Point Energy	-781.2062754	Eh
CPCM Dielectric	-0.11759615	Eh
Nuclear Repulsion	648.57775079	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498549
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 )

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