/6H2O/6Agua-BF3/acidity/water CONF20

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF20_orca
B	-0.987439	0.789999	-0.026181
F	-1.455809	-0.466287	0.429331
F	-0.421991	0.618834	-1.301457
F	-2.120821	1.637965	-0.148977
O	0.006029	1.359866	0.843661
H	-0.380076	1.674837	1.666533
H	1.296909	0.228442	1.508015
H	-4.276623	-0.524598	0.638592
H	2.758567	-0.752735	-1.302214
O	0.867452	-2.568636	0.254548
H	1.301800	-2.176207	-0.530737
O	3.818841	0.072162	-0.132009
H	3.697835	1.000617	-0.354545
H	-0.004616	-2.159692	0.261548
H	3.206703	-0.077082	0.624665
O	-4.659282	0.329851	0.421872
H	-3.891617	0.863253	0.188890
O	1.955917	-0.436542	1.781189
H	1.621975	-1.256745	1.371991
O	2.092157	-1.216371	-1.854751
H	1.375131	-0.578634	-1.939356

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	1.438177
B1	F4	1.420803
B1	F3	1.405474
B1	F2	1.416021
O5	H6	0.961978
H7	O18	0.975253
H8	O16	0.960978
H9	O20	0.982017
O10	H11	0.979455
O10	H14	0.963217
O12	H15	0.984653
O12	H13	0.962389
O16	H17	0.963384
O18	H19	0.975548
O20	H21	0.963324

Solvation input


CPCM Dielectric	-0.11546416Eh
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	-781.26936309	Eh
Nuclear Repulsion	638.64654207	Eh
Electronic Energy	-1419.91590516	Eh
One Electron Energy	-2370.15243034	Eh
Two Electron Energy	950.23652518	Eh
Potential Energy	-1557.82500507	Eh
Kinetic Energy	776.55564197	Eh
Virial Ratio	2.00607004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.37636	-10.91379	0.46257
y	-5.79576	6.79617	1.00041
z	2.84928	-2.36280	0.48648
μ [Debye]			3.06225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26936309	Eh
Dispersion correction	-0.00745682	Eh
Final Single Point Energy	-781.20594515	Eh
CPCM Dielectric	-0.11546416	Eh
Nuclear Repulsion	638.64654207	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF20_orca
B	-0.987861	0.790521	-0.026169
F	-1.456561	-0.465811	0.428994
F	-0.422150	0.620102	-1.301397
F	-2.121128	1.637646	-0.148666
O	0.006136	1.359956	0.843345
H	-0.378913	1.672738	1.667751
H	1.300672	0.228839	1.507359
H	-4.283842	-0.523983	0.641041
H	2.758413	-0.752018	-1.303648
O	0.868645	-2.566764	0.255350
H	1.300979	-2.174305	-0.531129
O	3.819840	0.071185	-0.133920
H	3.699559	0.999795	-0.355270
H	-0.003656	-2.158195	0.264697
H	3.206838	-0.079598	0.622340
O	-4.663421	0.327802	0.409844
H	-3.891135	0.862508	0.193957
O	1.959058	-0.436961	1.782974
H	1.624463	-1.257849	1.375049
O	2.090791	-1.215795	-1.854220
H	1.374295	-0.577522	-1.937635

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	1.438173
B1	F4	1.420183
B1	F3	1.405446
B1	F2	1.416059
O5	H6	0.962154
H7	O18	0.976077
H8	O16	0.960765
H9	O20	0.981803
O10	H11	0.979534
O10	H14	0.963289
O12	H15	0.985107
O12	H13	0.962175
O16	H17	0.963817
O18	H19	0.975814
O20	H21	0.963181

Solvation input


CPCM Dielectric	-0.11554443Eh
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	-781.26932007	Eh
Nuclear Repulsion	638.56454879	Eh
Electronic Energy	-1419.83386885	Eh
One Electron Energy	-2369.98745071	Eh
Two Electron Energy	950.15358186	Eh
Potential Energy	-1557.82164401	Eh
Kinetic Energy	776.55232394	Eh
Virial Ratio	2.00607428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.38045	-10.91649	0.46396
y	-5.79915	6.80061	1.00146
z	2.86605	-2.35252	0.51353
μ [Debye]			3.09421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26932007	Eh
Dispersion correction	-0.00745498	Eh
Final Single Point Energy	-781.20591092	Eh
CPCM Dielectric	-0.11554443	Eh
Nuclear Repulsion	638.56454879	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF20_orca
B	-0.988526	0.791479	-0.025515
F	-1.457444	-0.464959	0.429389
F	-0.422895	0.622183	-1.300928
F	-2.121670	1.637298	-0.146889
O	0.006832	1.360005	0.843094
H	-0.375947	1.668676	1.670374
H	1.306585	0.228523	1.508659
H	-4.297768	-0.526734	0.632335
H	2.757180	-0.751551	-1.305457
O	0.869649	-2.563177	0.257431
H	1.301493	-2.170274	-0.529357
O	3.821578	0.068708	-0.137472
H	3.703302	0.997551	-0.357796
H	-0.002290	-2.153726	0.269069
H	3.208707	-0.082670	0.619483
O	-4.669036	0.331431	0.413983
H	-3.893772	0.856150	0.184235
O	1.965537	-0.437671	1.785352
H	1.629992	-1.259380	1.378976
O	2.087339	-1.214678	-1.853465
H	1.372168	-0.574877	-1.934881

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	1.438208
B1	F4	1.419210
B1	F3	1.405446
B1	F2	1.416142
O5	H6	0.962388
H7	O18	0.977032
H8	O16	0.960190
H9	O20	0.981573
O10	H11	0.979744
O10	H14	0.963360
O12	H15	0.985651
O12	H13	0.961915
O16	H17	0.963923
O18	H19	0.976185
O20	H21	0.963039

Solvation input


CPCM Dielectric	-0.11556109Eh
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	-781.26930474	Eh
Nuclear Repulsion	638.43141559	Eh
Electronic Energy	-1419.70072033	Eh
One Electron Energy	-2369.72328629	Eh
Two Electron Energy	950.02256596	Eh
Potential Energy	-1557.82160677	Eh
Kinetic Energy	776.55230203	Eh
Virial Ratio	2.00607429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.38612	-10.92232	0.46380
y	-5.81563	6.80169	0.98606
z	2.84948	-2.35348	0.49600
μ [Debye]			3.04320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26930474	Eh
Dispersion correction	-0.00745202	Eh
Final Single Point Energy	-781.20591584	Eh
CPCM Dielectric	-0.11556109	Eh
Nuclear Repulsion	638.43141559	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF20_orca
B	-0.988526	0.791479	-0.025515
F	-1.457444	-0.464959	0.429389
F	-0.422895	0.622183	-1.300928
F	-2.121670	1.637298	-0.146889
O	0.006832	1.360005	0.843094
H	-0.375947	1.668676	1.670374
H	1.306585	0.228523	1.508659
H	-4.297768	-0.526734	0.632335
H	2.757180	-0.751551	-1.305457
O	0.869649	-2.563177	0.257431
H	1.301493	-2.170274	-0.529357
O	3.821578	0.068708	-0.137472
H	3.703302	0.997551	-0.357796
H	-0.002290	-2.153726	0.269069
H	3.208707	-0.082670	0.619483
O	-4.669036	0.331431	0.413983
H	-3.893772	0.856150	0.184235
O	1.965537	-0.437671	1.785352
H	1.629992	-1.259380	1.378976
O	2.087339	-1.214678	-1.853465
H	1.372168	-0.574877	-1.934881

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	1.438208
B1	F4	1.419210
B1	F3	1.405446
B1	F2	1.416142
O5	H6	0.962388
H7	O18	0.977032
H8	O16	0.960190
H9	O20	0.981573
O10	H11	0.979744
O10	H14	0.963360
O12	H15	0.985651
O12	H13	0.961915
O16	H17	0.963923
O18	H19	0.976185
O20	H21	0.963039

Solvation input


CPCM Dielectric	-0.11556141Eh
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	-781.26931016	Eh
Nuclear Repulsion	638.43141559	Eh
Electronic Energy	-1419.70072576	Eh
One Electron Energy	-2369.72377154	Eh
Two Electron Energy	950.02304578	Eh
Potential Energy	-1557.82196315	Eh
Kinetic Energy	776.55265299	Eh
Virial Ratio	2.00607384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.38612	-10.92236	0.46376
y	-5.81563	6.80159	0.98596
z	2.84948	-2.35351	0.49597
μ [Debye]			3.04293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26931016	Eh
Dispersion correction	-0.00745202	Eh
Final Single Point Energy	-781.20592126	Eh
CPCM Dielectric	-0.11556141	Eh
Nuclear Repulsion	638.43141559	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498483
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