/6H2O/6Agua-BF3/acidity/water CONF10

Title:	/6H2O/6Agua-BF3/acidity/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498465
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 )
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 CONF10_orca
B	-1.787261	-0.231268	0.105565
F	-1.723366	-1.611172	0.410612
F	-1.287675	-0.043696	-1.200409
F	-3.136015	0.150762	0.135300
O	-0.982748	0.563865	1.013554
H	-1.395722	0.656804	1.878767
H	2.170991	0.071521	1.080499
H	0.010241	2.041754	0.587176
H	1.410280	-1.903902	0.801721
O	1.461773	-0.884236	-1.986249
H	0.580000	-0.495241	-1.965274
O	2.714370	1.035114	-0.361771
H	2.015820	1.700179	-0.208916
H	1.414483	-1.565580	-1.283150
H	2.319506	0.406171	-0.997610
O	0.621922	2.768035	0.362245
H	0.991323	3.037919	1.211300
O	1.687936	-0.438756	1.764079
H	0.777590	-0.117176	1.667092
O	1.159176	-2.614400	0.170987
H	0.195660	-2.588712	0.184420

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	1.402130
B1	F2	1.414663
B1	F3	1.410793
B1	O5	1.450490
O5	H6	0.963213
H7	O18	0.980309
H8	O16	0.975824
H9	O20	0.982693
O10	H14	0.980211
O10	H11	0.963992
O12	H13	0.976549
O12	H15	0.977639
O16	H17	0.964463
O18	H19	0.970335
O20	H21	0.963952

Solvation input


CPCM Dielectric	-0.11617775Eh
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	-781.28011281	Eh
Nuclear Repulsion	664.18533949	Eh
Electronic Energy	-1445.46545230	Eh
One Electron Energy	-2421.43946127	Eh
Two Electron Energy	975.97400898	Eh
Potential Energy	-1557.80604803	Eh
Kinetic Energy	776.52593522	Eh
Virial Ratio	2.00612237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.73095	-18.45293	-0.72199
y	3.64349	-2.47938	1.16412
z	3.03543	-1.19143	1.84400
μ [Debye]			5.83883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28011281	Eh
Dispersion correction	-0.00839862	Eh
Final Single Point Energy	-781.21141144	Eh
CPCM Dielectric	-0.11617775	Eh
Nuclear Repulsion	664.18533949	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.786645	-0.229928	0.105038
F	-1.719707	-1.610671	0.406342
F	-1.293784	-0.038613	-1.202419
F	-3.135191	0.150479	0.142876
O	-0.978949	0.563439	1.010837
H	-1.390398	0.658871	1.876150
H	2.172892	0.070897	1.084487
H	0.010020	2.042153	0.582382
H	1.410544	-1.908442	0.802622
O	1.461644	-0.883738	-1.985160
H	0.580023	-0.494408	-1.963341
O	2.714398	1.033888	-0.359780
H	2.017764	1.700947	-0.206414
H	1.414277	-1.566471	-1.283742
H	2.317223	0.407040	-0.996268
O	0.623267	2.767872	0.359717
H	0.980766	3.043787	1.209866
O	1.688271	-0.441561	1.765236
H	0.778259	-0.119697	1.666348
O	1.158560	-2.617030	0.170373
H	0.195050	-2.590833	0.184768

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	1.401684
B1	F2	1.414820
B1	F3	1.410304
B1	O5	1.449923
O5	H6	0.962894
H7	O18	0.980250
H8	O16	0.975869
H9	O20	0.982513
O10	H14	0.979977
O10	H11	0.964007
O12	H13	0.976621
O12	H15	0.977652
O16	H17	0.962646
O18	H19	0.970308
O20	H21	0.963974

Solvation input


CPCM Dielectric	-0.11612070Eh
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	-781.28013923	Eh
Nuclear Repulsion	664.22061677	Eh
Electronic Energy	-1445.50075600	Eh
One Electron Energy	-2421.51538716	Eh
Two Electron Energy	976.01463117	Eh
Potential Energy	-1557.81482702	Eh
Kinetic Energy	776.53468779	Eh
Virial Ratio	2.00611106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.72664	-18.45751	-0.73087
y	3.63728	-2.46354	1.17375
z	3.03563	-1.19205	1.84358
μ [Debye]			5.85752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28013923	Eh
Dispersion correction	-0.00839737	Eh
Final Single Point Energy	-781.21144197	Eh
CPCM Dielectric	-0.1161207	Eh
Nuclear Repulsion	664.22061677	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.786566	-0.226835	0.103442
F	-1.715458	-1.609301	0.398539
F	-1.308794	-0.031183	-1.208215
F	-3.134486	0.151682	0.160313
O	-0.969037	0.561787	1.003314
H	-1.377792	0.666817	1.868376
H	2.176374	0.061808	1.087742
H	0.009650	2.042927	0.572836
H	1.411827	-1.917931	0.802291
O	1.460617	-0.879774	-1.980507
H	0.578685	-0.491226	-1.958939
O	2.714599	1.037175	-0.352709
H	2.014531	1.701167	-0.200421
H	1.413266	-1.565258	-1.282226
H	2.319462	0.407011	-0.987437
O	0.619015	2.772601	0.352219
H	0.965787	3.054738	1.202681
O	1.690721	-0.447698	1.769750
H	0.780792	-0.127133	1.665496
O	1.159291	-2.625758	0.170036
H	0.195799	-2.597645	0.183301

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	1.401213
B1	F2	1.415398
B1	F3	1.409606
B1	O5	1.449154
O5	H6	0.962520
H7	O18	0.980097
H8	O16	0.975921
H9	O20	0.982110
O10	H14	0.979656
O10	H11	0.963970
O12	H13	0.976817
O12	H15	0.977814
O16	H17	0.960801
O18	H19	0.970362
O20	H21	0.963993

Solvation input


CPCM Dielectric	-0.11614632Eh
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	-781.28006116	Eh
Nuclear Repulsion	664.01056209	Eh
Electronic Energy	-1445.29062325	Eh
One Electron Energy	-2421.07492739	Eh
Two Electron Energy	975.78430414	Eh
Potential Energy	-1557.81960562	Eh
Kinetic Energy	776.53954446	Eh
Virial Ratio	2.00610467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.74022	-18.47494	-0.73472
y	3.61198	-2.44005	1.17193
z	3.02772	-1.19851	1.82921
μ [Debye]			5.82912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28006116	Eh
Dispersion correction	-0.00839287	Eh
Final Single Point Energy	-781.21147187	Eh
CPCM Dielectric	-0.11614632	Eh
Nuclear Repulsion	664.01056209	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.790638	-0.217686	0.098194
F	-1.700758	-1.606601	0.369657
F	-1.376215	-0.006092	-1.232570
F	-3.137064	0.153077	0.233721
O	-0.931570	0.555147	0.971639
H	-1.328280	0.699814	1.836962
H	2.190885	0.037401	1.110976
H	0.008405	2.044432	0.531401
H	1.419115	-1.958160	0.800622
O	1.456847	-0.862751	-1.962543
H	0.573952	-0.476759	-1.941946
O	2.720716	1.041732	-0.322912
H	2.020851	1.706818	-0.170121
H	1.409084	-1.559757	-1.277172
H	2.322609	0.413623	-0.958017
O	0.609908	2.783141	0.317466
H	0.902470	3.104445	1.174343
O	1.698499	-0.476254	1.784095
H	0.789774	-0.156801	1.663921
O	1.161493	-2.659023	0.165121
H	0.198195	-2.621836	0.176865

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	1.403102
B1	F2	1.418046
B1	F3	1.409770
B1	O5	1.448508
O5	H6	0.962856
H7	O18	0.979477
H8	O16	0.976353
H9	O20	0.980530
O10	H14	0.978689
O10	H11	0.963804
O12	H13	0.977494
O12	H15	0.977941
O16	H17	0.960764
O18	H19	0.970708
O20	H21	0.964087

Solvation input


CPCM Dielectric	-0.11638726Eh
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	-781.27951815	Eh
Nuclear Repulsion	662.76491919	Eh
Electronic Energy	-1444.04443734	Eh
One Electron Energy	-2418.56324954	Eh
Two Electron Energy	974.51881220	Eh
Potential Energy	-1557.80278877	Eh
Kinetic Energy	776.52327062	Eh
Virial Ratio	2.00612505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.82935	-18.57661	-0.74726
y	3.57281	-2.35420	1.21861
z	3.00056	-1.20451	1.79605
μ [Debye]			5.83463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27951815	Eh
Dispersion correction	-0.00836638	Eh
Final Single Point Energy	-781.21144112	Eh
CPCM Dielectric	-0.11638726	Eh
Nuclear Repulsion	662.76491919	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.792996	-0.222683	0.101812
F	-1.710839	-1.608485	0.383388
F	-1.354724	-0.018491	-1.221560
F	-3.139533	0.151859	0.205529
O	-0.948650	0.557803	0.983497
H	-1.349833	0.690100	1.848179
H	2.186173	0.047184	1.103362
H	0.010466	2.042328	0.545668
H	1.418160	-1.943843	0.800939
O	1.457773	-0.866224	-1.968558
H	0.574825	-0.480306	-1.948103
O	2.722009	1.039343	-0.331926
H	2.023929	1.705832	-0.179761
H	1.410321	-1.559838	-1.279226
H	2.324434	0.412609	-0.968403
O	0.615054	2.777123	0.327568
H	0.926668	3.087219	1.181846
O	1.696164	-0.467158	1.778014
H	0.786920	-0.147532	1.664635
O	1.162634	-2.646067	0.165063
H	0.199321	-2.612848	0.177787

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	1.401499
B1	F2	1.416503
B1	F3	1.408932
B1	O5	1.448947
O5	H6	0.962354
H7	O18	0.979700
H8	O16	0.976226
H9	O20	0.981198
O10	H14	0.979046
O10	H11	0.963820
O12	H13	0.977076
O12	H15	0.977734
O16	H17	0.960757
O18	H19	0.970433
O20	H21	0.963970

Solvation input


CPCM Dielectric	-0.11629389Eh
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	-781.27969972	Eh
Nuclear Repulsion	663.09727949	Eh
Electronic Energy	-1444.37697921	Eh
One Electron Energy	-2419.24539013	Eh
Two Electron Energy	974.86841092	Eh
Potential Energy	-1557.81647780	Eh
Kinetic Energy	776.53677808	Eh
Virial Ratio	2.00610779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.82776	-18.56447	-0.73671
y	3.60368	-2.39636	1.20732
z	3.00076	-1.19060	1.81016
μ [Debye]			5.83897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27969972	Eh
Dispersion correction	-0.00836977	Eh
Final Single Point Energy	-781.21149924	Eh
CPCM Dielectric	-0.11629389	Eh
Nuclear Repulsion	663.09727949	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.800584	-0.224361	0.103388
F	-1.714650	-1.609797	0.383917
F	-1.373547	-0.019647	-1.223466
F	-3.146708	0.149301	0.218095
O	-0.948564	0.557112	0.977945
H	-1.347081	0.698838	1.842386
H	2.189521	0.043118	1.107277
H	0.014726	2.038938	0.536843
H	1.421659	-1.949310	0.799849
O	1.456990	-0.858795	-1.964837
H	0.573432	-0.474443	-1.945129
O	2.730028	1.039157	-0.323864
H	2.033466	1.707259	-0.172783
H	1.409423	-1.555725	-1.278882
H	2.332014	0.414501	-0.961866
O	0.618425	2.774459	0.318082
H	0.915976	3.098202	1.173692
O	1.697787	-0.472876	1.779417
H	0.788659	-0.154204	1.663544
O	1.165261	-2.649033	0.161556
H	0.202047	-2.614794	0.174524

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	1.401724
B1	F2	1.416162
B1	F3	1.408833
B1	O5	1.449651
O5	H6	0.962372
H7	O18	0.979706
H8	O16	0.976371
H9	O20	0.981209
O10	H14	0.979034
O10	H11	0.963737
O12	H13	0.976926
O12	H15	0.977577
O16	H17	0.961985
O18	H19	0.970305
O20	H21	0.963910

Solvation input


CPCM Dielectric	-0.11636609Eh
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	-781.27949926	Eh
Nuclear Repulsion	662.56222861	Eh
Electronic Energy	-1443.84172788	Eh
One Electron Energy	-2418.18278120	Eh
Two Electron Energy	974.34105333	Eh
Potential Energy	-1557.81273793	Eh
Kinetic Energy	776.53323867	Eh
Virial Ratio	2.00611212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.89760	-18.62821	-0.73061
y	3.62732	-2.40302	1.22430
z	2.97676	-1.17253	1.80423
μ [Debye]			5.84501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27949926	Eh
Dispersion correction	-0.00835598	Eh
Final Single Point Energy	-781.21150137	Eh
CPCM Dielectric	-0.11636609	Eh
Nuclear Repulsion	662.56222861	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF10_orca
B	-1.800584	-0.224361	0.103388
F	-1.714650	-1.609797	0.383917
F	-1.373547	-0.019647	-1.223466
F	-3.146708	0.149301	0.218095
O	-0.948564	0.557112	0.977945
H	-1.347081	0.698838	1.842386
H	2.189521	0.043118	1.107277
H	0.014726	2.038938	0.536843
H	1.421659	-1.949310	0.799849
O	1.456990	-0.858795	-1.964837
H	0.573432	-0.474443	-1.945129
O	2.730028	1.039157	-0.323864
H	2.033466	1.707259	-0.172783
H	1.409423	-1.555725	-1.278882
H	2.332014	0.414501	-0.961866
O	0.618425	2.774459	0.318082
H	0.915976	3.098202	1.173692
O	1.697787	-0.472876	1.779417
H	0.788659	-0.154204	1.663544
O	1.165261	-2.649033	0.161556
H	0.202047	-2.614794	0.174524

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	1.401724
B1	F2	1.416162
B1	F3	1.408833
B1	O5	1.449651
O5	H6	0.962372
H7	O18	0.979706
H8	O16	0.976371
H9	O20	0.981209
O10	H14	0.979034
O10	H11	0.963737
O12	H13	0.976926
O12	H15	0.977577
O16	H17	0.961985
O18	H19	0.970305
O20	H21	0.963910

Solvation input


CPCM Dielectric	-0.11636531Eh
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	-781.27951871	Eh
Nuclear Repulsion	662.56222861	Eh
Electronic Energy	-1443.84174732	Eh
One Electron Energy	-2418.18417222	Eh
Two Electron Energy	974.34242490	Eh
Potential Energy	-1557.81401697	Eh
Kinetic Energy	776.53449827	Eh
Virial Ratio	2.00611051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.89760	-18.62808	-0.73048
y	3.62732	-2.40315	1.22418
z	2.97676	-1.17250	1.80426
μ [Debye]			5.84478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27951871	Eh
Dispersion correction	-0.00835598	Eh
Final Single Point Energy	-781.21152081	Eh
CPCM Dielectric	-0.11636531	Eh
Nuclear Repulsion	662.56222861	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances