/6H2O/6Agua-BF3/basicity/water CONF6

Title:	/6H2O/6Agua-BF3/basicity/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498306
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.115500	-0.866945	-0.281367
F	-1.067139	-1.520011	0.060160
F	-0.228529	0.367132	-0.923645
F	0.864381	-0.568408	0.857025
O	0.938160	-1.689468	-1.166856
H	-1.421913	1.274005	-0.165818
H	2.089024	-1.101903	-1.666144
H	4.557905	-0.010392	0.438294
H	-0.881441	2.102285	3.056426
H	-3.847879	-0.660170	-0.131940
O	2.991739	-0.625284	-1.992898
H	2.747488	0.046596	-2.649626
O	-2.134480	1.656341	0.400139
H	-1.822079	1.529878	1.381604
H	3.387664	-0.126126	-1.170148
H	-2.984454	1.081941	0.235198
O	-1.329880	1.304966	2.755280
H	-0.630526	0.643356	2.686834
O	3.878090	0.548678	0.043374
H	3.146209	0.523399	0.674030
O	-4.165095	0.246972	-0.043072
H	-4.724257	0.231917	0.741750
H	0.438537	-2.076137	-1.897923

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	F3	1.433117
B1	F4	1.394949
B1	O5	1.461986
B1	F2	1.393474
O5	H23	0.966227
H6	O13	0.987036
H7	O11	1.071834
H8	O19	0.964712
H9	O17	0.963070
H10	O21	0.965106
O11	H15	1.040593
O11	H12	0.970759
O13	H16	1.039036
O13	H14	1.037719
O17	H18	0.965147
O19	H20	0.966445
O21	H22	0.963761

Solvation input


CPCM Dielectric	-0.14635266Eh
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	-782.16362408	Eh
Nuclear Repulsion	668.01396888	Eh
Electronic Energy	-1450.17759296	Eh
One Electron Energy	-2401.01362400	Eh
Two Electron Energy	950.83603104	Eh
Potential Energy	-1559.38405416	Eh
Kinetic Energy	777.22043008	Eh
Virial Ratio	2.00636009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56536	0.11439	0.67975
y	6.28362	-5.16266	1.12096
z	1.73972	-1.28720	0.45252
μ [Debye]			3.52512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16362408	Eh
Dispersion correction	-0.00781143	Eh
Final Single Point Energy	-782.1013023	Eh
CPCM Dielectric	-0.14635266	Eh
Nuclear Repulsion	668.01396888	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.117002	-0.866274	-0.280878
F	-1.062709	-1.519369	0.064471
F	-0.229043	0.367726	-0.920093
F	0.870039	-0.568698	0.854339
O	0.938463	-1.688074	-1.168247
H	-1.421271	1.271130	-0.163601
H	2.086198	-1.096551	-1.668211
H	4.562390	-0.011793	0.435579
H	-0.880934	2.105854	3.053987
H	-3.853420	-0.660401	-0.135759
O	2.992924	-0.626678	-1.992720
H	2.756279	0.041538	-2.654374
O	-2.134922	1.656125	0.398962
H	-1.825500	1.528264	1.381785
H	3.386000	-0.125011	-1.170742
H	-2.985166	1.081780	0.233149
O	-1.334939	1.307957	2.756988
H	-0.640011	0.640485	2.695656
O	3.880476	0.546486	0.041812
H	3.150719	0.521980	0.674049
O	-4.167451	0.247598	-0.041778
H	-4.726127	0.231761	0.744722
H	0.438019	-2.073228	-1.898493

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	F3	1.432166
B1	F4	1.394394
B1	O5	1.462046
B1	F2	1.391947
O5	H23	0.965426
H6	O13	0.986912
H7	O11	1.071559
H8	O19	0.965264
H9	O17	0.964867
H10	O21	0.965355
O11	H15	1.040109
O11	H12	0.969690
O13	H16	1.039366
O13	H14	1.038283
O17	H18	0.965508
O19	H20	0.965852
O21	H22	0.964859

Solvation input


CPCM Dielectric	-0.14633043Eh
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	-782.16368569	Eh
Nuclear Repulsion	667.98002908	Eh
Electronic Energy	-1450.14371477	Eh
One Electron Energy	-2400.96029450	Eh
Two Electron Energy	950.81657973	Eh
Potential Energy	-1559.38898899	Eh
Kinetic Energy	777.22530331	Eh
Virial Ratio	2.00635386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54234	0.12882	0.67116
y	6.27752	-5.16178	1.11574
z	1.72591	-1.27955	0.44636
μ [Debye]			3.49862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16368569	Eh
Dispersion correction	-0.00780706	Eh
Final Single Point Energy	-782.10134632	Eh
CPCM Dielectric	-0.14633043	Eh
Nuclear Repulsion	667.98002908	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.121123	-0.862523	-0.279178
F	-1.054845	-1.515245	0.069426
F	-0.226716	0.372643	-0.911628
F	0.881026	-0.569489	0.851808
O	0.938979	-1.682494	-1.172582
H	-1.420781	1.264978	-0.160506
H	2.093464	-1.103617	-1.670704
H	4.573240	-0.011866	0.428628
H	-0.891369	2.111430	3.053979
H	-3.865745	-0.661096	-0.138795
O	2.997273	-0.629407	-1.996929
H	2.760682	0.039075	-2.656325
O	-2.136816	1.654194	0.396532
H	-1.829118	1.530719	1.381433
H	3.393459	-0.133165	-1.173683
H	-2.985607	1.075923	0.234245
O	-1.350285	1.312668	2.760845
H	-0.659835	0.638985	2.711799
O	3.887208	0.542408	0.035095
H	3.160164	0.518737	0.669621
O	-4.173066	0.248783	-0.039085
H	-4.731579	0.234327	0.748823
H	0.436143	-2.063390	-1.902417

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	F3	1.430601
B1	F4	1.393718
B1	O5	1.462673
B1	F2	1.389414
O5	H23	0.964668
H6	O13	0.987161
H7	O11	1.071526
H8	O19	0.965778
H9	O17	0.966722
H10	O21	0.965540
O11	H15	1.039689
O11	H12	0.968322
O13	H16	1.039798
O13	H14	1.039208
O17	H18	0.965907
O19	H20	0.965286
O21	H22	0.965891

Solvation input


CPCM Dielectric	-0.14623830Eh
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	-782.16368611	Eh
Nuclear Repulsion	667.77190629	Eh
Electronic Energy	-1449.93559239	Eh
One Electron Energy	-2400.57007337	Eh
Two Electron Energy	950.63448097	Eh
Potential Energy	-1559.39576210	Eh
Kinetic Energy	777.23207599	Eh
Virial Ratio	2.00634509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49376	0.16659	0.66035
y	6.24204	-5.14784	1.09421
z	1.71058	-1.25386	0.45672
μ [Debye]			3.44968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16368611	Eh
Dispersion correction	-0.00779772	Eh
Final Single Point Energy	-782.10136022	Eh
CPCM Dielectric	-0.1462383	Eh
Nuclear Repulsion	667.77190629	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.125222	-0.860073	-0.276005
F	-1.048833	-1.513209	0.073932
F	-0.224243	0.376560	-0.903566
F	0.889461	-0.569991	0.852676
O	0.939810	-1.678216	-1.175067
H	-1.420930	1.258553	-0.157137
H	2.093557	-1.100219	-1.673770
H	4.583861	-0.014169	0.421293
H	-0.900781	2.115846	3.052171
H	-3.875072	-0.661053	-0.140284
O	3.001519	-0.633600	-1.999718
H	2.772490	0.032612	-2.664168
O	-2.138636	1.651748	0.395826
H	-1.836163	1.528088	1.382675
H	3.398904	-0.136425	-1.177567
H	-2.989107	1.076181	0.231780
O	-1.364311	1.317677	2.764885
H	-0.678479	0.638426	2.726031
O	3.895673	0.538418	0.029418
H	3.170588	0.515037	0.666281
O	-4.178033	0.249776	-0.036725
H	-4.734239	0.235991	0.752647
H	0.434722	-2.055411	-1.905396

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	F3	1.430112
B1	F4	1.393603
B1	O5	1.463292
B1	F2	1.388325
O5	H23	0.964764
H6	O13	0.987660
H7	O11	1.071620
H8	O19	0.965671
H9	O17	0.966678
H10	O21	0.965463
O11	H15	1.039726
O11	H12	0.968394
O13	H16	1.039947
O13	H14	1.039544
O17	H18	0.966052
O19	H20	0.965344
O21	H22	0.965745

Solvation input


CPCM Dielectric	-0.14622861Eh
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	-782.16366121	Eh
Nuclear Repulsion	667.44677402	Eh
Electronic Energy	-1449.61043524	Eh
One Electron Energy	-2399.93953041	Eh
Two Electron Energy	950.32909517	Eh
Potential Energy	-1559.39846810	Eh
Kinetic Energy	777.23480688	Eh
Virial Ratio	2.00634153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.45031	0.19963	0.64994
y	6.22224	-5.13848	1.08376
z	1.67524	-1.22736	0.44787
μ [Debye]			3.40786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16366121	Eh
Dispersion correction	-0.00778781	Eh
Final Single Point Energy	-782.10137565	Eh
CPCM Dielectric	-0.14622861	Eh
Nuclear Repulsion	667.44677402	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.127987	-0.857376	-0.272236
F	-1.046289	-1.511800	0.076880
F	-0.222343	0.380759	-0.898007
F	0.891953	-0.567897	0.856936
O	0.941393	-1.674219	-1.174107
H	-1.422105	1.255856	-0.155263
H	2.093631	-1.096614	-1.675093
H	4.593486	-0.018786	0.414183
H	-0.913593	2.116168	3.055329
H	-3.881091	-0.660270	-0.140018
O	3.005446	-0.637625	-2.002379
H	2.781061	0.026233	-2.671839
O	-2.141376	1.649068	0.396345
H	-1.841483	1.527902	1.384036
H	3.404079	-0.136642	-1.182682
H	-2.991833	1.074092	0.231917
O	-1.375323	1.318747	2.767355
H	-0.689077	0.640648	2.730410
O	3.905586	0.534761	0.024151
H	3.181074	0.511146	0.662171
O	-4.182498	0.250745	-0.036353
H	-4.736918	0.237519	0.753425
H	0.435197	-2.049897	-1.905147

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	F3	1.430838
B1	F4	1.393726
B1	O5	1.463637
B1	F2	1.388912
O5	H23	0.965292
H6	O13	0.988047
H7	O11	1.072004
H8	O19	0.965270
H9	O17	0.965403
H10	O21	0.965164
O11	H15	1.040094
O11	H12	0.969140
O13	H16	1.039669
O13	H14	1.039303
O17	H18	0.965462
O19	H20	0.965684
O21	H22	0.965042

Solvation input


CPCM Dielectric	-0.14632264Eh
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	-782.16360037	Eh
Nuclear Repulsion	667.09904060	Eh
Electronic Energy	-1449.26264097	Eh
One Electron Energy	-2399.25203575	Eh
Two Electron Energy	949.98939478	Eh
Potential Energy	-1559.39899722	Eh
Kinetic Energy	777.23539684	Eh
Virial Ratio	2.00634068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42981	0.21802	0.64784
y	6.20233	-5.12305	1.07927
z	1.63769	-1.20301	0.43468
μ [Debye]			3.38495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16360037	Eh
Dispersion correction	-0.00778077	Eh
Final Single Point Energy	-782.10138004	Eh
CPCM Dielectric	-0.14632264	Eh
Nuclear Repulsion	667.0990406	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF6_orca
B	0.127987	-0.857376	-0.272236
F	-1.046289	-1.511800	0.076880
F	-0.222343	0.380759	-0.898007
F	0.891953	-0.567897	0.856936
O	0.941393	-1.674219	-1.174107
H	-1.422105	1.255856	-0.155263
H	2.093631	-1.096614	-1.675093
H	4.593486	-0.018786	0.414183
H	-0.913593	2.116168	3.055329
H	-3.881091	-0.660270	-0.140018
O	3.005446	-0.637625	-2.002379
H	2.781061	0.026233	-2.671839
O	-2.141376	1.649068	0.396345
H	-1.841483	1.527902	1.384036
H	3.404079	-0.136642	-1.182682
H	-2.991833	1.074092	0.231917
O	-1.375323	1.318747	2.767355
H	-0.689077	0.640648	2.730410
O	3.905586	0.534761	0.024151
H	3.181074	0.511146	0.662171
O	-4.182498	0.250745	-0.036353
H	-4.736918	0.237519	0.753425
H	0.435197	-2.049897	-1.905147

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	F3	1.430838
B1	F4	1.393726
B1	O5	1.463637
B1	F2	1.388912
O5	H23	0.965292
H6	O13	0.988047
H7	O11	1.072004
H8	O19	0.965270
H9	O17	0.965403
H10	O21	0.965164
O11	H15	1.040094
O11	H12	0.969140
O13	H16	1.039669
O13	H14	1.039303
O17	H18	0.965462
O19	H20	0.965684
O21	H22	0.965042

Solvation input


CPCM Dielectric	-0.14630806Eh
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	-782.16360389	Eh
Nuclear Repulsion	667.09904060	Eh
Electronic Energy	-1449.26264449	Eh
One Electron Energy	-2399.25164105	Eh
Two Electron Energy	949.98899657	Eh
Potential Energy	-1559.39890823	Eh
Kinetic Energy	777.23530434	Eh
Virial Ratio	2.00634081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42981	0.21860	0.64842
y	6.20233	-5.12363	1.07870
z	1.63769	-1.20234	0.43535
μ [Debye]			3.38505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16360389	Eh
Dispersion correction	-0.00778077	Eh
Final Single Point Energy	-782.10138356	Eh
CPCM Dielectric	-0.14630806	Eh
Nuclear Repulsion	667.0990406	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