/6H2O/6Agua-BF3/basicity/water CONF27

Title:	/6H2O/6Agua-BF3/basicity/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498238
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.150370	-0.453639	-0.699869
F	-0.820220	0.298478	-1.429199
F	0.774595	0.393465	0.206049
F	-0.515790	-1.479728	-0.022757
O	1.149968	-0.968511	-1.630636
H	-2.168509	0.870587	-0.594215
H	2.456521	-1.257860	-1.273430
H	3.222196	0.367055	1.248407
H	-3.224338	3.594135	1.562240
H	-3.738640	-1.259757	1.552926
O	3.469481	-1.469690	-1.009835
H	4.040492	-1.149782	-1.724801
O	-2.938123	1.126787	-0.032931
H	-2.739893	2.054281	0.391354
H	3.708624	-0.933168	-0.151214
H	-3.008162	0.415302	0.720523
O	-2.468781	3.364099	1.007455
H	-2.464526	4.033118	0.311619
O	4.001063	-0.174685	1.069486
H	4.043633	-0.793648	1.808978
O	-3.063038	-0.610217	1.783118
H	-2.228741	-1.090953	1.713068
H	0.809007	-1.651927	-2.219896

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	1.398252
B1	F3	1.388499
B1	O5	1.459663
B1	F2	1.428162
O5	H23	0.964645
H6	O13	0.986399
H7	O11	1.067915
H8	O19	0.965468
H9	O17	0.965178
H10	O21	0.965054
O11	H15	1.040325
O11	H12	0.969315
O13	H14	1.039018
O13	H16	1.038657
O17	H18	0.965294
O19	H20	0.965285
O21	H22	0.965435

Solvation input


CPCM Dielectric	-0.14273011Eh
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	-782.16270329	Eh
Nuclear Repulsion	650.38656804	Eh
Electronic Energy	-1432.54927133	Eh
One Electron Energy	-2367.13340102	Eh
Two Electron Energy	934.58412969	Eh
Potential Energy	-1559.39787049	Eh
Kinetic Energy	777.23516720	Eh
Virial Ratio	2.00633983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41131	0.19116	-0.22015
y	3.91148	-3.27145	0.64002
z	5.27882	-4.51079	0.76803
μ [Debye]			2.60205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16270329	Eh
Dispersion correction	-0.00734065	Eh
Final Single Point Energy	-782.10086955	Eh
CPCM Dielectric	-0.14273011	Eh
Nuclear Repulsion	650.38656804	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.149942	-0.453482	-0.700510
F	-0.820665	0.297517	-1.431145
F	0.774185	0.395275	0.203823
F	-0.516365	-1.478149	-0.021485
O	1.149675	-0.969992	-1.630307
H	-2.169652	0.869460	-0.595934
H	2.456551	-1.259019	-1.273241
H	3.221631	0.367869	1.246172
H	-3.221332	3.595451	1.564852
H	-3.740680	-1.257135	1.553154
O	3.470223	-1.469059	-1.010834
H	4.039954	-1.143392	-1.724167
O	-2.938011	1.126976	-0.033401
H	-2.735913	2.052119	0.393859
H	3.708257	-0.937649	-0.148691
H	-3.010233	0.413183	0.717785
O	-2.468056	3.363316	1.007829
H	-2.462781	4.033280	0.312824
O	4.000854	-0.173762	1.068880
H	4.043744	-0.790530	1.810165
O	-3.062810	-0.610005	1.782920
H	-2.230264	-1.093572	1.711674
H	0.808936	-1.654966	-2.217781

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	1.398207
B1	F3	1.388483
B1	O5	1.459716
B1	F2	1.428252
O5	H23	0.964582
H6	O13	0.986475
H7	O11	1.067944
H8	O19	0.965394
H9	O17	0.965187
H10	O21	0.964924
O11	H15	1.040359
O11	H12	0.969276
O13	H14	1.038886
O13	H16	1.038748
O17	H18	0.965356
O19	H20	0.965270
O21	H22	0.965425

Solvation input


CPCM Dielectric	-0.14265523Eh
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	-782.16270180	Eh
Nuclear Repulsion	650.38926620	Eh
Electronic Energy	-1432.55196801	Eh
One Electron Energy	-2367.13908789	Eh
Two Electron Energy	934.58711988	Eh
Potential Energy	-1559.39780954	Eh
Kinetic Energy	777.23510773	Eh
Virial Ratio	2.00633990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40861	0.18790	-0.22071
y	3.90495	-3.26873	0.63623
z	5.29082	-4.51347	0.77735
μ [Debye]			2.61419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1627018	Eh
Dispersion correction	-0.00734059	Eh
Final Single Point Energy	-782.10086701	Eh
CPCM Dielectric	-0.14265523	Eh
Nuclear Repulsion	650.3892662	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.149673	-0.453814	-0.700789
F	-0.820633	0.297272	-1.431785
F	0.773795	0.395003	0.203573
F	-0.517047	-1.478227	-0.021866
O	1.149562	-0.970765	-1.630212
H	-2.168733	0.869272	-0.594776
H	2.456491	-1.260104	-1.273182
H	3.222162	0.368965	1.247386
H	-3.218711	3.595507	1.566037
H	-3.740959	-1.257401	1.551044
O	3.470255	-1.468126	-1.009550
H	4.039586	-1.145812	-1.724715
O	-2.938447	1.125929	-0.033721
H	-2.740233	2.053137	0.390852
H	3.707977	-0.931634	-0.150610
H	-3.009079	0.414520	0.719867
O	-2.466935	3.361771	1.007664
H	-2.460064	4.033154	0.314029
O	4.001248	-0.172717	1.069799
H	4.042712	-0.791362	1.809582
O	-3.063510	-0.610672	1.782995
H	-2.230819	-1.094027	1.712064
H	0.808904	-1.656149	-2.217243

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	1.398168
B1	F3	1.388484
B1	O5	1.459741
B1	F2	1.428278
O5	H23	0.964575
H6	O13	0.986466
H7	O11	1.067938
H8	O19	0.965366
H9	O17	0.965184
H10	O21	0.964882
O11	H15	1.040247
O11	H12	0.969270
O13	H14	1.038877
O13	H16	1.038743
O17	H18	0.965366
O19	H20	0.965256
O21	H22	0.965421

Solvation input


CPCM Dielectric	-0.14270842Eh
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	-782.16268047	Eh
Nuclear Repulsion	650.39163264	Eh
Electronic Energy	-1432.55431311	Eh
One Electron Energy	-2367.14448076	Eh
Two Electron Energy	934.59016766	Eh
Potential Energy	-1559.39772352	Eh
Kinetic Energy	777.23504305	Eh
Virial Ratio	2.00633996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40565	0.18599	-0.21966
y	3.91072	-3.26798	0.64275
z	5.29179	-4.51703	0.77476
μ [Debye]			2.61895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16268047	Eh
Dispersion correction	-0.00734021	Eh
Final Single Point Energy	-782.1008504	Eh
CPCM Dielectric	-0.14270842	Eh
Nuclear Repulsion	650.39163264	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.149157	-0.454053	-0.700966
F	-0.821095	0.297152	-1.431879
F	0.772946	0.394497	0.203901
F	-0.517416	-1.479002	-0.022758
O	1.149227	-0.970573	-1.630386
H	-2.170142	0.868965	-0.595941
H	2.456263	-1.257942	-1.272138
H	3.221948	0.369278	1.247100
H	-3.218833	3.594001	1.564740
H	-3.741625	-1.258576	1.551810
O	3.469749	-1.468126	-1.009644
H	4.039123	-1.145529	-1.724693
O	-2.938065	1.126927	-0.033110
H	-2.736358	2.052894	0.392728
H	3.708572	-0.932663	-0.150370
H	-3.009193	0.414604	0.719526
O	-2.464767	3.362419	1.008677
H	-2.459828	4.031804	0.313205
O	4.001065	-0.172471	1.069494
H	4.043675	-0.789856	1.810283
O	-3.064718	-0.610665	1.782412
H	-2.231449	-1.093089	1.711835
H	0.808962	-1.656278	-2.217377

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	1.398144
B1	F3	1.388501
B1	O5	1.459710
B1	F2	1.428262
O5	H23	0.964640
H6	O13	0.986422
H7	O11	1.067818
H8	O19	0.965432
H9	O17	0.965118
H10	O21	0.964971
O11	H15	1.040245
O11	H12	0.969304
O13	H14	1.038960
O13	H16	1.038713
O17	H18	0.965289
O19	H20	0.965271
O21	H22	0.965428

Solvation input


CPCM Dielectric	-0.14273114Eh
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	-782.16270341	Eh
Nuclear Repulsion	650.39226478	Eh
Electronic Energy	-1432.55496820	Eh
One Electron Energy	-2367.14388056	Eh
Two Electron Energy	934.58891236	Eh
Potential Energy	-1559.39806136	Eh
Kinetic Energy	777.23535794	Eh
Virial Ratio	2.00633958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40043	0.18266	-0.21777
y	3.91162	-3.27186	0.63976
z	5.29321	-4.51833	0.77488
μ [Debye]			2.61344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16270341	Eh
Dispersion correction	-0.00734052	Eh
Final Single Point Energy	-782.10087388	Eh
CPCM Dielectric	-0.14273114	Eh
Nuclear Repulsion	650.39226478	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.148710	-0.454352	-0.701409
F	-0.821539	0.295871	-1.433374
F	0.772497	0.395568	0.202191
F	-0.517892	-1.478274	-0.021739
O	1.148777	-0.972181	-1.630125
H	-2.169641	0.868839	-0.596011
H	2.456273	-1.258269	-1.271889
H	3.221609	0.370872	1.246105
H	-3.214256	3.594046	1.567214
H	-3.744181	-1.257090	1.551992
O	3.470183	-1.467078	-1.010046
H	4.038667	-1.141425	-1.724433
O	-2.938243	1.126269	-0.033948
H	-2.737736	2.052541	0.391809
H	3.708323	-0.933464	-0.149413
H	-3.009479	0.414109	0.718859
O	-2.462415	3.360516	1.008929
H	-2.456247	4.031279	0.314791
O	4.000725	-0.171157	1.069303
H	4.043235	-0.787540	1.810931
O	-3.065428	-0.610862	1.782018
H	-2.233403	-1.095262	1.710297
H	0.808664	-1.659253	-2.215599

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	1.398115
B1	F3	1.388513
B1	O5	1.459724
B1	F2	1.428282
O5	H23	0.964637
H6	O13	0.986374
H7	O11	1.067790
H8	O19	0.965441
H9	O17	0.965134
H10	O21	0.965002
O11	H15	1.040261
O11	H12	0.969316
O13	H14	1.038967
O13	H16	1.038732
O17	H18	0.965292
O19	H20	0.965271
O21	H22	0.965429

Solvation input


CPCM Dielectric	-0.14271444Eh
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	-782.16269033	Eh
Nuclear Repulsion	650.41184545	Eh
Electronic Energy	-1432.57453578	Eh
One Electron Energy	-2367.18532063	Eh
Two Electron Energy	934.61078485	Eh
Potential Energy	-1559.39765141	Eh
Kinetic Energy	777.23496108	Eh
Virial Ratio	2.00634008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39752	0.17942	-0.21811
y	3.91417	-3.27010	0.64407
z	5.30239	-4.52010	0.78229
μ [Debye]			2.63462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16269033	Eh
Dispersion correction	-0.00734049	Eh
Final Single Point Energy	-782.10085759	Eh
CPCM Dielectric	-0.14271444	Eh
Nuclear Repulsion	650.41184545	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.148068	-0.454876	-0.701652
F	-0.821495	0.295409	-1.434525
F	0.771785	0.395421	0.201628
F	-0.519504	-1.477877	-0.021560
O	1.148352	-0.973962	-1.629481
H	-2.170862	0.867419	-0.597467
H	2.456294	-1.260627	-1.272481
H	3.221397	0.373305	1.246629
H	-3.209908	3.594228	1.569051
H	-3.746214	-1.256409	1.550530
O	3.470703	-1.465239	-1.009110
H	4.038368	-1.140720	-1.724648
O	-2.938166	1.126307	-0.034275
H	-2.733731	2.050705	0.393661
H	3.707383	-0.927712	-0.150586
H	-3.011460	0.412517	0.716865
O	-2.459377	3.359206	1.009567
H	-2.452212	4.030542	0.315921
O	4.000581	-0.168537	1.069876
H	4.041725	-0.786550	1.810192
O	-3.067211	-0.610920	1.781587
H	-2.235558	-1.096089	1.710642
H	0.808252	-1.661862	-2.213907

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	1.398109
B1	F3	1.388504
B1	O5	1.459755
B1	F2	1.428315
O5	H23	0.964587
H6	O13	0.986389
H7	O11	1.067828
H8	O19	0.965382
H9	O17	0.965171
H10	O21	0.964929
O11	H15	1.040200
O11	H12	0.969304
O13	H14	1.038958
O13	H16	1.038788
O17	H18	0.965344
O19	H20	0.965246
O21	H22	0.965437

Solvation input


CPCM Dielectric	-0.14270876Eh
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	-782.16268870	Eh
Nuclear Repulsion	650.42190527	Eh
Electronic Energy	-1432.58459397	Eh
One Electron Energy	-2367.20525752	Eh
Two Electron Energy	934.62066354	Eh
Potential Energy	-1559.39769423	Eh
Kinetic Energy	777.23500553	Eh
Virial Ratio	2.00634002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39198	0.17463	-0.21734
y	3.91363	-3.27291	0.64071
z	5.30377	-4.52371	0.78006
μ [Debye]			2.62464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1626887	Eh
Dispersion correction	-0.0073403	Eh
Final Single Point Energy	-782.10086475	Eh
CPCM Dielectric	-0.14270876	Eh
Nuclear Repulsion	650.42190527	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF27_orca
B	0.148068	-0.454876	-0.701652
F	-0.821495	0.295409	-1.434525
F	0.771785	0.395421	0.201628
F	-0.519504	-1.477877	-0.021560
O	1.148352	-0.973962	-1.629481
H	-2.170862	0.867419	-0.597467
H	2.456294	-1.260627	-1.272481
H	3.221397	0.373305	1.246629
H	-3.209908	3.594228	1.569051
H	-3.746214	-1.256409	1.550530
O	3.470703	-1.465239	-1.009110
H	4.038368	-1.140720	-1.724648
O	-2.938166	1.126307	-0.034275
H	-2.733731	2.050705	0.393661
H	3.707383	-0.927712	-0.150586
H	-3.011460	0.412517	0.716865
O	-2.459377	3.359206	1.009567
H	-2.452212	4.030542	0.315921
O	4.000581	-0.168537	1.069876
H	4.041725	-0.786550	1.810192
O	-3.067211	-0.610920	1.781587
H	-2.235558	-1.096089	1.710642
H	0.808252	-1.661862	-2.213907

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	1.398109
B1	F3	1.388504
B1	O5	1.459755
B1	F2	1.428315
O5	H23	0.964587
H6	O13	0.986389
H7	O11	1.067828
H8	O19	0.965382
H9	O17	0.965171
H10	O21	0.964929
O11	H15	1.040200
O11	H12	0.969304
O13	H14	1.038958
O13	H16	1.038788
O17	H18	0.965344
O19	H20	0.965246
O21	H22	0.965437

Solvation input


CPCM Dielectric	-0.14271097Eh
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	-782.16268413	Eh
Nuclear Repulsion	650.42190527	Eh
Electronic Energy	-1432.58458941	Eh
One Electron Energy	-2367.20517916	Eh
Two Electron Energy	934.62058975	Eh
Potential Energy	-1559.39754678	Eh
Kinetic Energy	777.23486265	Eh
Virial Ratio	2.00634020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39198	0.17459	-0.21739
y	3.91363	-3.27282	0.64081
z	5.30377	-4.52354	0.78023
μ [Debye]			2.62513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16268413	Eh
Dispersion correction	-0.0073403	Eh
Final Single Point Energy	-782.10086018	Eh
CPCM Dielectric	-0.14271097	Eh
Nuclear Repulsion	650.42190527	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