/6H2O/6Agua-BF3/basicity/water CONF50

Title:	/6H2O/6Agua-BF3/basicity/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498288
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 CONF50_orca
B	0.099336	-0.911297	-0.476353
F	-0.598774	-1.507153	0.577434
F	0.648632	0.344528	0.009290
F	1.172783	-1.726770	-0.845710
O	-0.803394	-0.657668	-1.571594
H	-1.974171	0.284775	-1.260950
H	1.882457	0.445745	0.944914
H	4.597430	-1.494117	0.441319
H	-0.731834	2.943863	-0.299444
H	-4.174123	-0.711770	1.128754
O	2.704986	0.432115	1.517857
H	2.423136	0.435933	2.448524
O	-2.739827	0.899372	-0.967738
H	-2.321985	1.823129	-0.797246
H	3.220538	-0.501911	1.309306
H	-3.075548	0.532240	-0.068095
O	-1.649010	3.151907	-0.523782
H	-1.587156	3.651713	-1.347953
O	3.807926	-1.675303	0.973298
H	3.186541	-2.104410	0.366474
O	-3.484383	-0.051728	1.274688
H	-2.715350	-0.569067	1.548868
H	-0.349471	-0.337923	-2.361723

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	F2	1.397451
B1	F4	1.397752
B1	F3	1.454191
B1	O5	1.441805
O5	H23	0.965705
H6	O13	1.024662
H7	O11	1.002499
H8	O19	0.969096
H9	O17	0.966862
H10	O21	0.965761
O11	H15	1.087057
O11	H12	0.972417
O13	H16	1.028033
O13	H14	1.028098
O17	H18	0.965862
O19	H20	0.968756
O21	H22	0.966554

Solvation input


CPCM Dielectric	-0.15204774Eh
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	-782.16318513	Eh
Nuclear Repulsion	665.72032492	Eh
Electronic Energy	-1447.88351005	Eh
One Electron Energy	-2396.51332203	Eh
Two Electron Energy	948.62981198	Eh
Potential Energy	-1559.33323369	Eh
Kinetic Energy	777.17004856	Eh
Virial Ratio	2.00642477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16839	4.13071	1.96233
y	8.84559	-6.92280	1.92279
z	2.37593	-1.87426	0.50168
μ [Debye]			7.09865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16318513	Eh
Dispersion correction	-0.00776584	Eh
Final Single Point Energy	-782.09997913	Eh
CPCM Dielectric	-0.15204774	Eh
Nuclear Repulsion	665.72032492	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF50_orca
B	0.099598	-0.910229	-0.475198
F	-0.591415	-1.508655	0.577324
F	0.640699	0.344975	0.011986
F	1.177159	-1.714362	-0.853002
O	-0.808927	-0.663137	-1.568538
H	-1.976777	0.279343	-1.257064
H	1.871697	0.435994	0.953761
H	4.597390	-1.494803	0.445318
H	-0.727631	2.947573	-0.298603
H	-4.176941	-0.711497	1.117320
O	2.703070	0.435370	1.510741
H	2.433352	0.438831	2.443146
O	-2.736589	0.900123	-0.966193
H	-2.315009	1.821748	-0.797793
H	3.224481	-0.495276	1.298923
H	-3.075009	0.537178	-0.067503
O	-1.644446	3.151400	-0.520711
H	-1.587813	3.649662	-1.344931
O	3.809348	-1.673229	0.976270
H	3.193882	-2.114198	0.373164
O	-3.488931	-0.052584	1.270242
H	-2.722192	-0.568016	1.550437
H	-0.360259	-0.339989	-2.358917

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	F2	1.394064
B1	F4	1.396604
B1	F3	1.451095
B1	O5	1.442867
O5	H23	0.964586
H6	O13	1.023371
H7	O11	1.000704
H8	O19	0.966828
H9	O17	0.965105
H10	O21	0.964836
O11	H15	1.087584
O11	H12	0.970638
O13	H16	1.026597
O13	H14	1.027366
O17	H18	0.964785
O19	H20	0.967982
O21	H22	0.965437

Solvation input


CPCM Dielectric	-0.15207979Eh
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	-782.16326544	Eh
Nuclear Repulsion	666.14271320	Eh
Electronic Energy	-1448.30597865	Eh
One Electron Energy	-2397.34211332	Eh
Two Electron Energy	949.03613467	Eh
Potential Energy	-1559.37056918	Eh
Kinetic Energy	777.20730374	Eh
Virial Ratio	2.00637663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17481	4.14501	1.97020
y	8.81326	-6.91170	1.90156
z	2.38795	-1.86766	0.52029
μ [Debye]			7.08442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16326544	Eh
Dispersion correction	-0.00776946	Eh
Final Single Point Energy	-782.10008264	Eh
CPCM Dielectric	-0.15207979	Eh
Nuclear Repulsion	666.1427132	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF50_orca
B	0.099042	-0.911229	-0.470548
F	-0.583419	-1.518758	0.577254
F	0.625623	0.344342	0.021010
F	1.184533	-1.697978	-0.859325
O	-0.816728	-0.673058	-1.562997
H	-1.974016	0.278210	-1.251742
H	1.867481	0.434499	0.953225
H	4.600698	-1.487722	0.446594
H	-0.718902	2.954011	-0.296845
H	-4.184865	-0.711675	1.100766
O	2.704897	0.437253	1.498378
H	2.443320	0.452878	2.431927
O	-2.730865	0.902898	-0.964392
H	-2.308338	1.821788	-0.788850
H	3.215211	-0.502354	1.296301
H	-3.077912	0.537444	-0.071490
O	-1.636221	3.152980	-0.516357
H	-1.586641	3.647784	-1.342271
O	3.815868	-1.671869	0.977905
H	3.208569	-2.128557	0.379033
O	-3.499380	-0.053361	1.263415
H	-2.735215	-0.566010	1.553108
H	-0.374013	-0.345272	-2.353896

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	F2	1.390228
B1	F4	1.395855
B1	F3	1.447541
B1	O5	1.445270
O5	H23	0.963826
H6	O13	1.022558
H7	O11	0.999232
H8	O19	0.965484
H9	O17	0.963975
H10	O21	0.964221
O11	H15	1.088171
O11	H12	0.969629
O13	H16	1.025316
O13	H14	1.026500
O17	H18	0.964066
O19	H20	0.967483
O21	H22	0.964717

Solvation input


CPCM Dielectric	-0.15227317Eh
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	-782.16326054	Eh
Nuclear Repulsion	666.36383997	Eh
Electronic Energy	-1448.52710051	Eh
One Electron Energy	-2397.78226948	Eh
Two Electron Energy	949.25516896	Eh
Potential Energy	-1559.40321248	Eh
Kinetic Energy	777.23995194	Eh
Virial Ratio	2.00633435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18116	4.15345	1.97229
y	8.80506	-6.90950	1.89556
z	2.38034	-1.83802	0.54232
μ [Debye]			7.08847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16326054	Eh
Dispersion correction	-0.00776917	Eh
Final Single Point Energy	-782.10015146	Eh
CPCM Dielectric	-0.15227317	Eh
Nuclear Repulsion	666.36383997	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF50_orca
B	0.097837	-0.914576	-0.466352
F	-0.580449	-1.532364	0.576600
F	0.612376	0.342796	0.028976
F	1.190934	-1.688808	-0.859772
O	-0.821654	-0.681188	-1.559368
H	-1.973140	0.274958	-1.247737
H	1.864630	0.436136	0.951058
H	4.604764	-1.490586	0.450602
H	-0.711715	2.959299	-0.294114
H	-4.193697	-0.714077	1.086143
O	2.706039	0.441969	1.489395
H	2.451053	0.454878	2.425075
O	-2.726894	0.905296	-0.962360
H	-2.301182	1.822540	-0.788291
H	3.222968	-0.493733	1.282490
H	-3.077952	0.543065	-0.070018
O	-1.630284	3.155029	-0.512245
H	-1.584780	3.650071	-1.338346
O	3.817330	-1.669254	0.980627
H	3.213419	-2.133010	0.383938
O	-3.511034	-0.055210	1.259093
H	-2.748362	-0.566470	1.555465
H	-0.381492	-0.350484	-2.350600

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	F2	1.389058
B1	F4	1.396093
B1	F3	1.446058
B1	O5	1.447279
O5	H23	0.963927
H6	O13	1.023187
H7	O11	0.998904
H8	O19	0.965868
H9	O17	0.964189
H10	O21	0.964389
O11	H15	1.088836
O11	H12	0.969887
O13	H16	1.025050
O13	H14	1.026093
O17	H18	0.964147
O19	H20	0.967376
O21	H22	0.964827

Solvation input


CPCM Dielectric	-0.15241336Eh
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	-782.16322867	Eh
Nuclear Repulsion	666.23539167	Eh
Electronic Energy	-1448.39862034	Eh
One Electron Energy	-2397.54552789	Eh
Two Electron Energy	949.14690755	Eh
Potential Energy	-1559.40499182	Eh
Kinetic Energy	777.24176315	Eh
Virial Ratio	2.00633196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16109	4.15902	1.99793
y	8.82587	-6.92890	1.89697
z	2.35368	-1.81594	0.53775
μ [Debye]			7.13488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16322867	Eh
Dispersion correction	-0.00776492	Eh
Final Single Point Energy	-782.10017945	Eh
CPCM Dielectric	-0.15241336	Eh
Nuclear Repulsion	666.23539167	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF50_orca
B	0.095784	-0.919709	-0.461233
F	-0.580690	-1.549250	0.576243
F	0.598190	0.340268	0.038422
F	1.197594	-1.682359	-0.855036
O	-0.825334	-0.689396	-1.555832
H	-1.970175	0.272347	-1.243663
H	1.861821	0.437669	0.949169
H	4.609709	-1.489782	0.450354
H	-0.703104	2.965538	-0.291398
H	-4.206142	-0.716628	1.069429
O	2.709366	0.446240	1.477804
H	2.464565	0.466128	2.416929
O	-2.721699	0.908169	-0.960095
H	-2.292872	1.823483	-0.784899
H	3.225655	-0.491310	1.273200
H	-3.079565	0.547093	-0.069869
O	-1.623336	3.158178	-0.507324
H	-1.581719	3.654397	-1.333248
O	3.820868	-1.666282	0.980420
H	3.218872	-2.135673	0.386268
O	-3.526750	-0.057029	1.253787
H	-2.766641	-0.567994	1.558187
H	-0.385692	-0.357789	-2.347320

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	F2	1.389351
B1	F4	1.396675
B1	F3	1.445548
B1	O5	1.449017
O5	H23	0.964210
H6	O13	1.024436
H7	O11	0.998930
H8	O19	0.966640
H9	O17	0.964656
H10	O21	0.964693
O11	H15	1.089687
O11	H12	0.970710
O13	H16	1.025157
O13	H14	1.025859
O17	H18	0.964425
O19	H20	0.967338
O21	H22	0.965148

Solvation input


CPCM Dielectric	-0.15252785Eh
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	-782.16316230	Eh
Nuclear Repulsion	665.92095072	Eh
Electronic Energy	-1448.08411302	Eh
One Electron Energy	-2396.94472410	Eh
Two Electron Energy	948.86061108	Eh
Potential Energy	-1559.39362874	Eh
Kinetic Energy	777.23046644	Eh
Virial Ratio	2.00634650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13459	4.15580	2.02121
y	8.86740	-6.96005	1.90735
z	2.31511	-1.78437	0.53074
μ [Debye]			7.19151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1631623	Eh
Dispersion correction	-0.00775726	Eh
Final Single Point Energy	-782.10018501	Eh
CPCM Dielectric	-0.15252785	Eh
Nuclear Repulsion	665.92095072	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF50_orca
B	0.095784	-0.919709	-0.461233
F	-0.580690	-1.549250	0.576243
F	0.598190	0.340268	0.038422
F	1.197594	-1.682359	-0.855036
O	-0.825334	-0.689396	-1.555832
H	-1.970175	0.272347	-1.243663
H	1.861821	0.437669	0.949169
H	4.609709	-1.489782	0.450354
H	-0.703104	2.965538	-0.291398
H	-4.206142	-0.716628	1.069429
O	2.709366	0.446240	1.477804
H	2.464565	0.466128	2.416929
O	-2.721699	0.908169	-0.960095
H	-2.292872	1.823483	-0.784899
H	3.225655	-0.491310	1.273200
H	-3.079565	0.547093	-0.069869
O	-1.623336	3.158178	-0.507324
H	-1.581719	3.654397	-1.333248
O	3.820868	-1.666282	0.980420
H	3.218872	-2.135673	0.386268
O	-3.526750	-0.057029	1.253787
H	-2.766641	-0.567994	1.558187
H	-0.385692	-0.357789	-2.347320

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	F2	1.389351
B1	F4	1.396675
B1	F3	1.445548
B1	O5	1.449017
O5	H23	0.964210
H6	O13	1.024436
H7	O11	0.998930
H8	O19	0.966640
H9	O17	0.964656
H10	O21	0.964693
O11	H15	1.089687
O11	H12	0.970710
O13	H16	1.025157
O13	H14	1.025859
O17	H18	0.964425
O19	H20	0.967338
O21	H22	0.965148

Solvation input


CPCM Dielectric	-0.15252637Eh
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	-782.16311057	Eh
Nuclear Repulsion	665.92095072	Eh
Electronic Energy	-1448.08406129	Eh
One Electron Energy	-2396.94154904	Eh
Two Electron Energy	948.85748775	Eh
Potential Energy	-1559.39024302	Eh
Kinetic Energy	777.22713245	Eh
Virial Ratio	2.00635075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13459	4.15577	2.02118
y	8.86740	-6.96010	1.90730
z	2.31511	-1.78433	0.53078
μ [Debye]			7.19140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16311057	Eh
Dispersion correction	-0.00775726	Eh
Final Single Point Energy	-782.10013328	Eh
CPCM Dielectric	-0.15252637	Eh
Nuclear Repulsion	665.92095072	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