/6H2O/6Agua-BF3/acidity/water CONF8

Title:	/6H2O/6Agua-BF3/acidity/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498559
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 CONF8_orca
B	-1.594554	0.055446	-0.370741
F	-0.715522	-0.464451	-1.375435
F	-2.229709	1.169422	-0.941094
F	-2.550174	-0.928675	-0.101512
O	-0.905144	0.377075	0.847387
H	-0.334750	1.162737	0.772144
H	0.869155	-2.303008	0.798149
H	1.026431	2.363397	-0.362835
H	-0.302685	-0.953953	1.826628
O	2.915788	-0.211417	0.251060
H	2.399877	-1.041253	0.125103
O	1.743284	1.346444	-1.659076
H	2.237382	0.778506	-1.025311
H	2.484571	0.215566	1.011340
H	0.952876	0.830954	-1.856662
O	0.570528	2.787802	0.392608
H	-0.223058	3.157276	0.004387
O	1.321271	-2.414122	-0.067233
H	0.714006	-2.005308	-0.695221
O	-0.001089	-1.785354	2.257190
H	-0.787103	-2.343663	2.266429

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	1.403448
B1	O5	1.436164
B1	F2	1.432620
B1	F4	1.397923
O5	H6	0.973794
H7	O18	0.982670
H8	O16	0.979112
H9	O20	0.983652
O10	H14	0.972773
O10	H11	0.985219
O12	H13	0.984045
O12	H15	0.964114
O16	H17	0.957604
O18	H19	0.964504
O20	H21	0.964164

Solvation input


CPCM Dielectric	-0.11672761Eh
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	-781.27506904	Eh
Nuclear Repulsion	663.00301370	Eh
Electronic Energy	-1444.27808274	Eh
One Electron Energy	-2419.36933804	Eh
Two Electron Energy	975.09125531	Eh
Potential Energy	-1557.81504270	Eh
Kinetic Energy	776.53997367	Eh
Virial Ratio	2.00609768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.73194	-15.77325	-0.04130
y	0.12249	-0.19806	-0.07558
z	5.81575	-5.32782	0.48792
μ [Debye]			1.25937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27506904	Eh
Dispersion correction	-0.00826536	Eh
Final Single Point Energy	-781.21010906	Eh
CPCM Dielectric	-0.11672761	Eh
Nuclear Repulsion	663.0030137	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.594864	0.054144	-0.370302
F	-0.701141	-0.457469	-1.368200
F	-2.236196	1.167107	-0.941838
F	-2.544751	-0.941610	-0.111264
O	-0.916933	0.378551	0.853934
H	-0.347977	1.165429	0.780683
H	0.863667	-2.301391	0.792460
H	1.022248	2.361824	-0.371058
H	-0.308194	-0.950619	1.824749
O	2.916602	-0.213280	0.253010
H	2.402696	-1.042140	0.122839
O	1.742782	1.343305	-1.657594
H	2.239705	0.776939	-1.025329
H	2.484781	0.206603	1.005882
H	0.955148	0.823050	-1.853318
O	0.567137	2.770463	0.394927
H	-0.211781	3.183566	0.008261
O	1.319746	-2.411480	-0.070253
H	0.712556	-2.003386	-0.698115
O	0.003940	-1.777358	2.253951
H	-0.777801	-2.338826	2.273880

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	1.405933
B1	O5	1.436518
B1	F2	1.433977
B1	F4	1.400326
O5	H6	0.973783
H7	O18	0.982039
H8	O16	0.980227
H9	O20	0.982415
O10	H14	0.964151
O10	H11	0.983897
O12	H13	0.983596
O12	H15	0.964023
O16	H17	0.962745
O18	H19	0.964070
O20	H21	0.962685

Solvation input


CPCM Dielectric	-0.11666568Eh
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	-781.27548312	Eh
Nuclear Repulsion	663.37785079	Eh
Electronic Energy	-1444.65333391	Eh
One Electron Energy	-2420.17643722	Eh
Two Electron Energy	975.52310331	Eh
Potential Energy	-1557.81776842	Eh
Kinetic Energy	776.54228530	Eh
Virial Ratio	2.00609522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.71552	-15.74849	-0.03297
y	0.16193	-0.19259	-0.03067
z	5.81409	-5.33396	0.48013
μ [Debye]			1.22575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27548312	Eh
Dispersion correction	-0.00826834	Eh
Final Single Point Energy	-781.21035323	Eh
CPCM Dielectric	-0.11666568	Eh
Nuclear Repulsion	663.37785079	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.593783	0.052133	-0.369634
F	-0.684647	-0.451240	-1.360143
F	-2.243736	1.159647	-0.946795
F	-2.535657	-0.956579	-0.120538
O	-0.930739	0.385008	0.860494
H	-0.362834	1.173650	0.785416
H	0.863673	-2.294424	0.787724
H	1.015951	2.349487	-0.369391
H	-0.311480	-0.943454	1.821128
O	2.917780	-0.219127	0.251628
H	2.404209	-1.046823	0.118568
O	1.741411	1.341412	-1.656611
H	2.241779	0.777475	-1.025274
H	2.486308	0.197592	1.002366
H	0.956166	0.816045	-1.848865
O	0.565281	2.759660	0.399527
H	-0.200631	3.201591	0.013509
O	1.314709	-2.412685	-0.076465
H	0.708732	-1.998075	-0.701100
O	0.008763	-1.766732	2.250710
H	-0.769906	-2.331140	2.281062

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	1.407885
B1	O5	1.436540
B1	F2	1.435626
B1	F4	1.402382
O5	H6	0.974735
H7	O18	0.981958
H8	O16	0.981112
H9	O20	0.982285
O10	H14	0.960953
O10	H11	0.983128
O12	H13	0.983351
O12	H15	0.964148
O16	H17	0.964849
O18	H19	0.963991
O20	H21	0.962187

Solvation input


CPCM Dielectric	-0.11677452Eh
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	-781.27579531	Eh
Nuclear Repulsion	663.68467299	Eh
Electronic Energy	-1444.96046830	Eh
One Electron Energy	-2420.80513418	Eh
Two Electron Energy	975.84466588	Eh
Potential Energy	-1557.81243287	Eh
Kinetic Energy	776.53663756	Eh
Virial Ratio	2.00610294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.69114	-15.71295	-0.02180
y	0.21180	-0.20463	0.00717
z	5.82661	-5.33838	0.48823
μ [Debye]			1.24234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27579531	Eh
Dispersion correction	-0.00827487	Eh
Final Single Point Energy	-781.2104355	Eh
CPCM Dielectric	-0.11677452	Eh
Nuclear Repulsion	663.68467299	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.591192	0.048180	-0.369974
F	-0.653682	-0.440678	-1.345923
F	-2.256126	1.142594	-0.961351
F	-2.515816	-0.983954	-0.136833
O	-0.957732	0.398441	0.870744
H	-0.391267	1.189793	0.792409
H	0.856355	-2.287243	0.777338
H	1.007242	2.331130	-0.363288
H	-0.318984	-0.925640	1.816732
O	2.922537	-0.230194	0.248327
H	2.408894	-1.055421	0.105540
O	1.736591	1.339374	-1.651447
H	2.245351	0.775375	-1.027356
H	2.487469	0.181193	0.997933
H	0.955968	0.805297	-1.840384
O	0.560092	2.737195	0.411250
H	-0.179284	3.228952	0.026444
O	1.304672	-2.413755	-0.087155
H	0.702170	-1.989655	-0.709079
O	0.020125	-1.742811	2.244580
H	-0.752082	-2.314755	2.298845

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	1.410534
B1	O5	1.436432
B1	F2	1.438883
B1	F4	1.405199
O5	H6	0.976349
H7	O18	0.982009
H8	O16	0.982212
H9	O20	0.982760
O10	H14	0.959392
O10	H11	0.982455
O12	H13	0.983067
O12	H15	0.964525
O16	H17	0.967769
O18	H19	0.964188
O20	H21	0.962480

Solvation input


CPCM Dielectric	-0.11689339Eh
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	-781.27630793	Eh
Nuclear Repulsion	664.41211440	Eh
Electronic Energy	-1445.68842233	Eh
One Electron Energy	-2422.31487755	Eh
Two Electron Energy	976.62645522	Eh
Potential Energy	-1557.79195510	Eh
Kinetic Energy	776.51564716	Eh
Virial Ratio	2.00613080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.63369	-15.64053	-0.00684
y	0.30603	-0.23427	0.07177
z	5.85951	-5.36106	0.49845
μ [Debye]			1.28013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27630793	Eh
Dispersion correction	-0.00828733	Eh
Final Single Point Energy	-781.21044438	Eh
CPCM Dielectric	-0.11689339	Eh
Nuclear Repulsion	664.4121144	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.590555	0.046507	-0.371572
F	-0.646265	-0.439715	-1.343261
F	-2.259177	1.134150	-0.971332
F	-2.507490	-0.992161	-0.139442
O	-0.966795	0.404652	0.870958
H	-0.399450	1.196030	0.790329
H	0.855040	-2.282280	0.773867
H	1.005806	2.324661	-0.355343
H	-0.320100	-0.916086	1.813931
O	2.924929	-0.237139	0.245394
H	2.410133	-1.061365	0.100682
O	1.735024	1.340601	-1.647645
H	2.246888	0.775971	-1.026849
H	2.488959	0.173807	0.996153
H	0.955071	0.804825	-1.834917
O	0.558132	2.733270	0.417552
H	-0.176359	3.224963	0.033940
O	1.298643	-2.415949	-0.092286
H	0.698375	-1.985952	-0.712557
O	0.025160	-1.730607	2.242424
H	-0.744698	-2.304771	2.307347

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	1.410580
B1	O5	1.435697
B1	F2	1.439540
B1	F4	1.404808
O5	H6	0.977067
H7	O18	0.982279
H8	O16	0.982212
H9	O20	0.982983
O10	H14	0.960513
O10	H11	0.982499
O12	H13	0.982954
O12	H15	0.964600
O16	H17	0.963534
O18	H19	0.964342
O20	H21	0.962580

Solvation input


CPCM Dielectric	-0.11689977Eh
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	-781.27651308	Eh
Nuclear Repulsion	664.73477777	Eh
Electronic Energy	-1446.01129085	Eh
One Electron Energy	-2422.94975905	Eh
Two Electron Energy	976.93846820	Eh
Potential Energy	-1557.79884559	Eh
Kinetic Energy	776.52233251	Eh
Virial Ratio	2.00612240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.61662	-15.61843	-0.00181
y	0.33990	-0.25472	0.08518
z	5.88823	-5.37782	0.51041
μ [Debye]			1.31532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27651308	Eh
Dispersion correction	-0.00829446	Eh
Final Single Point Energy	-781.21047653	Eh
CPCM Dielectric	-0.11689977	Eh
Nuclear Repulsion	664.73477777	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.591839	0.040953	-0.377962
F	-0.639447	-0.442002	-1.343924
F	-2.263496	1.117033	-0.992695
F	-2.496010	-1.005336	-0.143572
O	-0.983023	0.411572	0.866124
H	-0.413219	1.201947	0.783636
H	0.851440	-2.274421	0.769274
H	1.002035	2.314372	-0.339769
H	-0.317081	-0.896577	1.809023
O	2.930940	-0.250305	0.238828
H	2.412675	-1.072248	0.091553
O	1.732762	1.344830	-1.638661
H	2.248999	0.776432	-1.025306
H	2.494042	0.160841	0.992942
H	0.952374	0.809081	-1.824493
O	0.548841	2.713603	0.434721
H	-0.164096	3.233408	0.049481
O	1.287437	-2.419692	-0.099381
H	0.691253	-1.981410	-0.718141
O	0.036412	-1.705941	2.241278
H	-0.729793	-2.282733	2.324466

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	1.409599
B1	O5	1.433794
B1	F2	1.439923
B1	F4	1.402564
O5	H6	0.977841
H7	O18	0.982730
H8	O16	0.982143
H9	O20	0.983296
O10	H14	0.963644
O10	H11	0.982791
O12	H13	0.982742
O12	H15	0.964658
O16	H17	0.962749
O18	H19	0.964567
O20	H21	0.962642

Solvation input


CPCM Dielectric	-0.11717560Eh
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	-781.27684750	Eh
Nuclear Repulsion	665.38919342	Eh
Electronic Energy	-1446.66604091	Eh
One Electron Energy	-2424.29275395	Eh
Two Electron Energy	977.62671304	Eh
Potential Energy	-1557.80760414	Eh
Kinetic Energy	776.53075664	Eh
Virial Ratio	2.00611192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.61614	-15.58820	0.02794
y	0.43638	-0.28800	0.14838
z	5.95898	-5.43257	0.52641
μ [Debye]			1.39198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2768475	Eh
Dispersion correction	-0.00830393	Eh
Final Single Point Energy	-781.21049177	Eh
CPCM Dielectric	-0.1171756	Eh
Nuclear Repulsion	665.38919342	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF8_orca
B	-1.591839	0.040953	-0.377962
F	-0.639447	-0.442002	-1.343924
F	-2.263496	1.117033	-0.992695
F	-2.496010	-1.005336	-0.143572
O	-0.983023	0.411572	0.866124
H	-0.413219	1.201947	0.783636
H	0.851440	-2.274421	0.769274
H	1.002035	2.314372	-0.339769
H	-0.317081	-0.896577	1.809023
O	2.930940	-0.250305	0.238828
H	2.412675	-1.072248	0.091553
O	1.732762	1.344830	-1.638661
H	2.248999	0.776432	-1.025306
H	2.494042	0.160841	0.992942
H	0.952374	0.809081	-1.824493
O	0.548841	2.713603	0.434721
H	-0.164096	3.233408	0.049481
O	1.287437	-2.419692	-0.099381
H	0.691253	-1.981410	-0.718141
O	0.036412	-1.705941	2.241278
H	-0.729793	-2.282733	2.324466

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	1.409599
B1	O5	1.433794
B1	F2	1.439923
B1	F4	1.402564
O5	H6	0.977841
H7	O18	0.982730
H8	O16	0.982143
H9	O20	0.983296
O10	H14	0.963644
O10	H11	0.982791
O12	H13	0.982742
O12	H15	0.964658
O16	H17	0.962749
O18	H19	0.964567
O20	H21	0.962642

Solvation input


CPCM Dielectric	-0.11717482Eh
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	-781.27683012	Eh
Nuclear Repulsion	665.38919342	Eh
Electronic Energy	-1446.66602354	Eh
One Electron Energy	-2424.29191958	Eh
Two Electron Energy	977.62589605	Eh
Potential Energy	-1557.80669358	Eh
Kinetic Energy	776.52986346	Eh
Virial Ratio	2.00611305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.61614	-15.58810	0.02804
y	0.43638	-0.28812	0.14826
z	5.95898	-5.43280	0.52618
μ [Debye]			1.39135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27683012	Eh
Dispersion correction	-0.00830393	Eh
Final Single Point Energy	-781.21047439	Eh
CPCM Dielectric	-0.11717482	Eh
Nuclear Repulsion	665.38919342	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