/6H2O/6Agua-BF3/acidity/water CONF23

Title:	/6H2O/6Agua-BF3/acidity/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498487
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.095077	0.473616	0.291477
F	-1.178200	-0.923538	0.333089
F	-0.514640	0.858001	-0.942675
F	-2.411760	1.004347	0.314863
O	-0.327687	0.921106	1.427383
H	-0.205450	1.870845	1.418678
H	0.504468	-2.636254	1.666674
H	-1.881684	2.599687	-2.374401
H	2.560793	0.076497	0.025495
O	1.436846	-2.343211	-1.267247
H	1.892158	-1.473482	-1.223982
O	2.228713	-0.138638	1.737250
H	1.343726	0.270078	1.694091
H	0.506100	-2.111621	-1.355460
H	2.035421	-1.094871	1.728868
O	-2.768167	2.821580	-2.094923
H	-2.864926	2.366791	-1.265298
O	1.423507	-2.814982	1.448622
H	1.448186	-2.728032	0.470687
O	2.609148	0.127018	-0.956000
H	1.841229	0.652855	-1.199644

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	1.419816
B1	F2	1.400243
B1	F3	1.416965
B1	O5	1.442018
O5	H6	0.957613
H7	O18	0.961313
H8	O16	0.955613
H9	O20	0.983983
O10	H14	0.963174
O10	H11	0.982654
O12	H13	0.975763
O12	H15	0.975609
O16	H17	0.951038
O18	H19	0.982103
O20	H21	0.962064

Solvation input


CPCM Dielectric	-0.11382358Eh
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	-781.26701484	Eh
Nuclear Repulsion	644.60392579	Eh
Electronic Energy	-1425.87094063	Eh
One Electron Energy	-2382.01356255	Eh
Two Electron Energy	956.14262192	Eh
Potential Energy	-1557.86761974	Eh
Kinetic Energy	776.60060489	Eh
Virial Ratio	2.00600876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.78670	-11.94999	-0.16329
y	-3.23740	3.77742	0.54002
z	-0.40451	0.42150	0.01699
μ [Debye]			1.43465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26701484	Eh
Dispersion correction	-0.0076044	Eh
Final Single Point Energy	-781.20572408	Eh
CPCM Dielectric	-0.11382358	Eh
Nuclear Repulsion	644.60392579	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.094710	0.477245	0.287829
F	-1.176511	-0.921292	0.326133
F	-0.514881	0.863518	-0.945498
F	-2.410075	1.009853	0.313026
O	-0.327326	0.919503	1.425000
H	-0.204880	1.873379	1.422702
H	0.503013	-2.642438	1.666674
H	-1.886904	2.598792	-2.382378
H	2.559879	0.075406	0.026328
O	1.437911	-2.346146	-1.267446
H	1.892847	-1.476433	-1.223720
O	2.230721	-0.137147	1.739398
H	1.345701	0.274280	1.695984
H	0.507416	-2.115200	-1.353875
H	2.033897	-1.094031	1.729670
O	-2.767601	2.838936	-2.084806
H	-2.868935	2.347405	-1.264849
O	1.424601	-2.814316	1.449302
H	1.450640	-2.729040	0.471536
O	2.607953	0.123860	-0.955792
H	1.839947	0.651671	-1.197676

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	1.419328
B1	F2	1.401451
B1	F3	1.416511
B1	O5	1.441398
O5	H6	0.961706
H7	O18	0.962350
H8	O16	0.960128
H9	O20	0.984489
O10	H14	0.962615
O10	H11	0.982486
O12	H13	0.976943
O12	H15	0.976965
O16	H17	0.961354
O18	H19	0.981823
O20	H21	0.962770

Solvation input


CPCM Dielectric	-0.11380992Eh
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	-781.26733262	Eh
Nuclear Repulsion	644.38570512	Eh
Electronic Energy	-1425.65303774	Eh
One Electron Energy	-2381.59631224	Eh
Two Electron Energy	955.94327450	Eh
Potential Energy	-1557.82353378	Eh
Kinetic Energy	776.55620116	Eh
Virial Ratio	2.00606670

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.77198	-11.94982	-0.17784
y	-3.29693	3.79140	0.49447
z	-0.38304	0.39062	0.00758
μ [Debye]			1.33579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26733262	Eh
Dispersion correction	-0.007601	Eh
Final Single Point Energy	-781.20589993	Eh
CPCM Dielectric	-0.11380992	Eh
Nuclear Repulsion	644.38570512	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.093251	0.481438	0.283868
F	-1.174100	-0.918184	0.318329
F	-0.514832	0.870313	-0.948918
F	-2.408653	1.013420	0.310770
O	-0.326218	0.919700	1.422366
H	-0.205687	1.874779	1.426470
H	0.503029	-2.649694	1.667556
H	-1.895711	2.601105	-2.388468
H	2.559617	0.072950	0.027230
O	1.439604	-2.349178	-1.267515
H	1.893288	-1.478823	-1.223718
O	2.231552	-0.135993	1.740955
H	1.347020	0.277277	1.697366
H	0.508722	-2.119713	-1.352372
H	2.031739	-1.092789	1.731149
O	-2.770455	2.848792	-2.075331
H	-2.866540	2.335353	-1.265043
O	1.426431	-2.813255	1.450332
H	1.452206	-2.730088	0.472519
O	2.606783	0.121026	-0.955183
H	1.838152	0.649368	-1.194831

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	1.419159
B1	F2	1.402379
B1	F3	1.416176
B1	O5	1.441038
O5	H6	0.962663
H7	O18	0.962606
H8	O16	0.961551
H9	O20	0.984719
O10	H14	0.962495
O10	H11	0.982479
O12	H13	0.977287
O12	H15	0.977487
O16	H17	0.964064
O18	H19	0.981682
O20	H21	0.963001

Solvation input


CPCM Dielectric	-0.11381682Eh
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	-781.26743415	Eh
Nuclear Repulsion	644.30352676	Eh
Electronic Energy	-1425.57096091	Eh
One Electron Energy	-2381.44406513	Eh
Two Electron Energy	955.87310422	Eh
Potential Energy	-1557.81733778	Eh
Kinetic Energy	776.54990363	Eh
Virial Ratio	2.00607499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.75678	-11.94180	-0.18502
y	-3.34997	3.81251	0.46254
z	-0.35522	0.35819	0.00296
μ [Debye]			1.26627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26743415	Eh
Dispersion correction	-0.0075988	Eh
Final Single Point Energy	-781.20591949	Eh
CPCM Dielectric	-0.11381682	Eh
Nuclear Repulsion	644.30352676	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.091047	0.486546	0.278804
F	-1.170896	-0.914111	0.308355
F	-0.513456	0.879342	-0.952728
F	-2.406734	1.017529	0.307483
O	-0.324896	0.920514	1.419080
H	-0.207406	1.876271	1.430692
H	0.504011	-2.658397	1.668962
H	-1.905618	2.608575	-2.393108
H	2.558826	0.070542	0.028796
O	1.441403	-2.352954	-1.267503
H	1.893910	-1.481938	-1.223411
O	2.231886	-0.135463	1.743032
H	1.347921	0.279249	1.698547
H	0.510106	-2.124856	-1.350994
H	2.029622	-1.092079	1.732662
O	-2.779436	2.847308	-2.070883
H	-2.859829	2.331823	-1.260402
O	1.429094	-2.812892	1.451765
H	1.454585	-2.731078	0.473928
O	2.604947	0.117682	-0.953868
H	1.835691	0.646180	-1.191689

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	1.419083
B1	F2	1.403242
B1	F3	1.415829
B1	O5	1.440675
O5	H6	0.963021
H7	O18	0.962716
H8	O16	0.961447
H9	O20	0.984875
O10	H14	0.962452
O10	H11	0.982535
O12	H13	0.977425
O12	H15	0.977820
O16	H17	0.963881
O18	H19	0.981585
O20	H21	0.963132

Solvation input


CPCM Dielectric	-0.11387415Eh
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	-781.26752136	Eh
Nuclear Repulsion	644.27409665	Eh
Electronic Energy	-1425.54161801	Eh
One Electron Energy	-2381.38878227	Eh
Two Electron Energy	955.84716426	Eh
Potential Energy	-1557.81379086	Eh
Kinetic Energy	776.54626950	Eh
Virial Ratio	2.00607981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.74258	-11.92307	-0.18048
y	-3.39443	3.85163	0.45720
z	-0.30988	0.32286	0.01298
μ [Debye]			1.24981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26752136	Eh
Dispersion correction	-0.00759696	Eh
Final Single Point Energy	-781.20593106	Eh
CPCM Dielectric	-0.11387415	Eh
Nuclear Repulsion	644.27409665	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.088886	0.490193	0.275479
F	-1.168893	-0.910704	0.302593
F	-0.510699	0.885031	-0.954941
F	-2.404801	1.020896	0.304479
O	-0.323855	0.922516	1.416828
H	-0.208257	1.877928	1.431898
H	0.507345	-2.661947	1.671149
H	-1.912265	2.610670	-2.393867
H	2.557380	0.068982	0.030226
O	1.442709	-2.355469	-1.267188
H	1.894869	-1.484188	-1.222792
O	2.231220	-0.136255	1.744432
H	1.347215	0.278006	1.699640
H	0.511307	-2.127711	-1.350948
H	2.029327	-1.092910	1.733816
O	-2.783832	2.850409	-2.067749
H	-2.862607	2.330685	-1.260668
O	1.432006	-2.815200	1.452660
H	1.456626	-2.732563	0.474886
O	2.603319	0.115872	-0.952446
H	1.833451	0.643547	-1.189973

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	1.419197
B1	F2	1.403442
B1	F3	1.415673
B1	O5	1.440435
O5	H6	0.962498
H7	O18	0.962404
H8	O16	0.960967
H9	O20	0.984862
O10	H14	0.962496
O10	H11	0.982624
O12	H13	0.977284
O12	H15	0.977784
O16	H17	0.963171
O18	H19	0.981569
O20	H21	0.963097

Solvation input


CPCM Dielectric	-0.11384729Eh
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	-781.26755324	Eh
Nuclear Repulsion	644.23406600	Eh
Electronic Energy	-1425.50161924	Eh
One Electron Energy	-2381.30770323	Eh
Two Electron Energy	955.80608399	Eh
Potential Energy	-1557.82007881	Eh
Kinetic Energy	776.55252557	Eh
Virial Ratio	2.00607174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.72304	-11.90752	-0.18448
y	-3.43056	3.87791	0.44735
z	-0.28216	0.29789	0.01572
μ [Debye]			1.23062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26755324	Eh
Dispersion correction	-0.00759562	Eh
Final Single Point Energy	-781.20594476	Eh
CPCM Dielectric	-0.11384729	Eh
Nuclear Repulsion	644.234066	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF23_orca
B	-1.088886	0.490193	0.275479
F	-1.168893	-0.910704	0.302593
F	-0.510699	0.885031	-0.954941
F	-2.404801	1.020896	0.304479
O	-0.323855	0.922516	1.416828
H	-0.208257	1.877928	1.431898
H	0.507345	-2.661947	1.671149
H	-1.912265	2.610670	-2.393867
H	2.557380	0.068982	0.030226
O	1.442709	-2.355469	-1.267188
H	1.894869	-1.484188	-1.222792
O	2.231220	-0.136255	1.744432
H	1.347215	0.278006	1.699640
H	0.511307	-2.127711	-1.350948
H	2.029327	-1.092910	1.733816
O	-2.783832	2.850409	-2.067749
H	-2.862607	2.330685	-1.260668
O	1.432006	-2.815200	1.452660
H	1.456626	-2.732563	0.474886
O	2.603319	0.115872	-0.952446
H	1.833451	0.643547	-1.189973

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	1.419197
B1	F2	1.403442
B1	F3	1.415673
B1	O5	1.440435
O5	H6	0.962498
H7	O18	0.962404
H8	O16	0.960967
H9	O20	0.984862
O10	H14	0.962496
O10	H11	0.982624
O12	H13	0.977284
O12	H15	0.977784
O16	H17	0.963171
O18	H19	0.981569
O20	H21	0.963097

Solvation input


CPCM Dielectric	-0.11384760Eh
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	-781.26753211	Eh
Nuclear Repulsion	644.23406600	Eh
Electronic Energy	-1425.50159811	Eh
One Electron Energy	-2381.30646771	Eh
Two Electron Energy	955.80486960	Eh
Potential Energy	-1557.81869417	Eh
Kinetic Energy	776.55116206	Eh
Virial Ratio	2.00607348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.72304	-11.90745	-0.18441
y	-3.43056	3.87804	0.44748
z	-0.28216	0.29800	0.01583
μ [Debye]			1.23085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26753211	Eh
Dispersion correction	-0.00759562	Eh
Final Single Point Energy	-781.20592363	Eh
CPCM Dielectric	-0.1138476	Eh
Nuclear Repulsion	644.234066	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