/6H2O/6Agua-BF3/basicity/water CONF110

Title:	/6H2O/6Agua-BF3/basicity/water CONF110_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498183
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 CONF110_orca
B	0.015086	-0.835450	-0.786156
F	-0.412119	-2.027959	-0.205087
F	0.360636	0.095768	0.195939
F	1.203278	-1.139451	-1.546503
O	-0.984029	-0.230638	-1.639457
H	-2.003494	0.660820	-0.973913
H	3.315855	-2.576634	0.090660
H	2.078839	0.026146	1.849935
H	-1.167346	3.898487	-0.341668
H	-4.277774	-0.554411	1.195047
O	3.315352	-1.628146	-0.114796
H	2.526130	-1.455996	-0.697125
O	-2.659159	1.300018	-0.508698
H	-2.118809	2.097365	-0.160021
H	3.168891	-1.069901	0.821447
H	-3.065250	0.817364	0.297292
O	-1.307797	3.269478	0.375549
H	-0.427365	2.931262	0.578044
O	2.955304	-0.374916	1.938280
H	3.573399	0.368038	1.969523
O	-3.660198	0.114018	1.514080
H	-4.212974	0.747852	1.986380
H	-1.411316	-0.857310	-2.233801

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	1.396811
B1	F2	1.393637
B1	F4	1.443033
B1	O5	1.446427
O5	H23	0.963606
H6	O13	1.027081
H7	O11	0.970485
H8	O19	0.967908
H9	O17	0.964251
H10	O21	0.964354
O11	H15	1.099836
O11	H12	0.995798
O13	H14	1.024361
O13	H16	1.023467
H15	O19	1.332644
O17	H18	0.964653
O19	H20	0.966953
O21	H22	0.964559

Solvation input


CPCM Dielectric	-0.15109252Eh
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	-782.16121546	Eh
Nuclear Repulsion	659.66975117	Eh
Electronic Energy	-1441.83096663	Eh
One Electron Energy	-2385.45495657	Eh
Two Electron Energy	943.62398994	Eh
Potential Energy	-1559.38992771	Eh
Kinetic Energy	777.22871225	Eh
Virial Ratio	2.00634627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92360	4.21520	0.29160
y	9.37913	-7.66852	1.71061
z	6.59498	-4.97769	1.61729
μ [Debye]			6.02940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16121546	Eh
Dispersion correction	-0.00749432	Eh
Final Single Point Energy	-782.0989031	Eh
CPCM Dielectric	-0.15109252	Eh
Nuclear Repulsion	659.66975117	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF110_orca
B	0.014628	-0.834996	-0.786530
F	-0.412675	-2.027678	-0.205880
F	0.359760	0.095996	0.195930
F	1.202977	-1.138824	-1.546572
O	-0.984156	-0.230143	-1.640186
H	-2.002603	0.660755	-0.972728
H	3.323943	-2.574220	0.087579
H	2.076512	0.023509	1.850682
H	-1.167181	3.897599	-0.344528
H	-4.278183	-0.554566	1.198689
O	3.315421	-1.625303	-0.116041
H	2.523362	-1.458477	-0.695946
O	-2.659366	1.299928	-0.509071
H	-2.120453	2.098377	-0.160366
H	3.168101	-1.069158	0.821152
H	-3.065201	0.817565	0.296972
O	-1.307127	3.269947	0.374009
H	-0.426772	2.930720	0.575204
O	2.952997	-0.377181	1.939134
H	3.570496	0.366203	1.975507
O	-3.658908	0.114162	1.513862
H	-4.209114	0.748479	1.988645
H	-1.411336	-0.856895	-2.234561

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	1.396814
B1	F2	1.393640
B1	F4	1.442965
B1	O5	1.446425
O5	H23	0.963630
H6	O13	1.027063
H7	O11	0.970555
H8	O19	0.967782
H9	O17	0.964276
H10	O21	0.964382
O11	H15	1.099696
O11	H12	0.995730
O13	H14	1.024472
O13	H16	1.023270
H15	O19	1.332286
O17	H18	0.964665
O19	H20	0.967082
O21	H22	0.964626

Solvation input


CPCM Dielectric	-0.15104383Eh
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	-782.16119629	Eh
Nuclear Repulsion	659.72163549	Eh
Electronic Energy	-1441.88283178	Eh
One Electron Energy	-2385.56192145	Eh
Two Electron Energy	943.67908968	Eh
Potential Energy	-1559.39030366	Eh
Kinetic Energy	777.22910737	Eh
Virial Ratio	2.00634573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91682	4.21300	0.29618
y	9.37236	-7.66757	1.70478
z	6.60361	-4.97669	1.62692
μ [Debye]			6.03691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16119629	Eh
Dispersion correction	-0.00749478	Eh
Final Single Point Energy	-782.09887265	Eh
CPCM Dielectric	-0.15104383	Eh
Nuclear Repulsion	659.72163549	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF110_orca
B	0.014339	-0.835146	-0.786595
F	-0.413093	-2.027506	-0.205403
F	0.359457	0.096266	0.195473
F	1.202796	-1.139531	-1.546286
O	-0.984460	-0.230533	-1.640470
H	-2.003423	0.661100	-0.974566
H	3.320850	-2.573674	0.085762
H	2.074982	0.021033	1.852377
H	-1.167277	3.897748	-0.345790
H	-4.275824	-0.554991	1.200015
O	3.315776	-1.624418	-0.115933
H	2.525856	-1.453604	-0.697725
O	-2.659337	1.299595	-0.508663
H	-2.119782	2.098015	-0.161012
H	3.167994	-1.069244	0.821821
H	-3.062651	0.816449	0.298177
O	-1.307047	3.270147	0.372838
H	-0.426586	2.931224	0.574096
O	2.951989	-0.378615	1.940314
H	3.568528	0.365490	1.977146
O	-3.657504	0.114476	1.515498
H	-4.208908	0.749006	1.988557
H	-1.411564	-0.857487	-2.234672

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	1.396815
B1	F2	1.393630
B1	F4	1.442987
B1	O5	1.446464
O5	H23	0.963621
H6	O13	1.027115
H7	O11	0.970460
H8	O19	0.967777
H9	O17	0.964285
H10	O21	0.964383
O11	H15	1.099746
O11	H12	0.995808
O13	H14	1.024429
O13	H16	1.023271
H15	O19	1.332161
O17	H18	0.964668
O19	H20	0.967041
O21	H22	0.964603

Solvation input


CPCM Dielectric	-0.15101702Eh
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	-782.16123725	Eh
Nuclear Repulsion	659.73284894	Eh
Electronic Energy	-1441.89408619	Eh
One Electron Energy	-2385.58183008	Eh
Two Electron Energy	943.68774389	Eh
Potential Energy	-1559.39085713	Eh
Kinetic Energy	777.22961988	Eh
Virial Ratio	2.00634512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91464	4.21065	0.29601
y	9.37467	-7.66696	1.70771
z	6.59979	-4.97855	1.62124
μ [Debye]			6.03233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16123725	Eh
Dispersion correction	-0.0074952	Eh
Final Single Point Energy	-782.09892157	Eh
CPCM Dielectric	-0.15101702	Eh
Nuclear Repulsion	659.73284894	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF110_orca
B	0.014011	-0.835399	-0.786841
F	-0.413279	-2.028015	-0.206084
F	0.358810	0.095769	0.195563
F	1.202619	-1.139222	-1.546520
O	-0.984816	-0.230675	-1.640588
H	-2.003882	0.659693	-0.973644
H	3.322624	-2.571893	0.084036
H	2.072856	0.019082	1.854329
H	-1.167047	3.898133	-0.347477
H	-4.273504	-0.554767	1.201113
O	3.315952	-1.622417	-0.116386
H	2.525932	-1.451972	-0.698263
O	-2.659341	1.299810	-0.509357
H	-2.118755	2.097645	-0.162219
H	3.167162	-1.068680	0.822232
H	-3.064767	0.818443	0.297630
O	-1.306869	3.270450	0.371061
H	-0.426401	2.931585	0.572383
O	2.949956	-0.380543	1.941952
H	3.566340	0.363520	1.979568
O	-3.654920	0.114504	1.516395
H	-4.205790	0.748216	1.991125
H	-1.411790	-0.857470	-2.235044

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	1.396810
B1	F2	1.393624
B1	F4	1.442986
B1	O5	1.446454
O5	H23	0.963616
H6	O13	1.027102
H7	O11	0.970422
H8	O19	0.967824
H9	O17	0.964278
H10	O21	0.964351
O11	H15	1.099894
O11	H12	0.995873
O13	H14	1.024343
O13	H16	1.023383
H15	O19	1.332098
O17	H18	0.964668
O19	H20	0.966941
O21	H22	0.964581

Solvation input


CPCM Dielectric	-0.15104585Eh
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	-782.16118729	Eh
Nuclear Repulsion	659.76402199	Eh
Electronic Energy	-1441.92520928	Eh
One Electron Energy	-2385.64445741	Eh
Two Electron Energy	943.71924813	Eh
Potential Energy	-1559.39017904	Eh
Kinetic Energy	777.22899175	Eh
Virial Ratio	2.00634587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91206	4.20797	0.29591
y	9.37635	-7.66839	1.70796
z	6.60345	-4.97918	1.62427
μ [Debye]			6.03800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16118729	Eh
Dispersion correction	-0.00749549	Eh
Final Single Point Energy	-782.09886986	Eh
CPCM Dielectric	-0.15104585	Eh
Nuclear Repulsion	659.76402199	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF110_orca
B	0.012598	-0.835325	-0.787691
F	-0.414604	-2.028276	-0.207586
F	0.356709	0.095601	0.195158
F	1.201527	-1.138248	-1.547202
O	-0.985997	-0.230551	-1.641665
H	-2.005229	0.660605	-0.976637
H	3.331383	-2.565596	0.077725
H	2.065497	0.011642	1.860451
H	-1.166561	3.898234	-0.354149
H	-4.267208	-0.554686	1.207176
O	3.316402	-1.615304	-0.118441
H	2.524407	-1.448765	-0.698946
O	-2.659956	1.299451	-0.509406
H	-2.119043	2.097708	-0.164033
H	3.164306	-1.067012	0.823305
H	-3.061693	0.816975	0.298921
O	-1.305794	3.271487	0.365309
H	-0.425293	2.932010	0.565455
O	2.943072	-0.387312	1.947134
H	3.558411	0.357189	1.989614
O	-3.647757	0.114428	1.520907
H	-4.197450	0.748842	1.995959
H	-1.412670	-0.857302	-2.236377

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	1.396792
B1	F2	1.393612
B1	F4	1.442973
B1	O5	1.446449
O5	H23	0.963612
H6	O13	1.027179
H7	O11	0.970443
H8	O19	0.967893
H9	O17	0.964270
H10	O21	0.964293
O11	H15	1.100292
O11	H12	0.995981
O13	H14	1.024248
O13	H16	1.023508
H15	O19	1.331889
O17	H18	0.964668
O19	H20	0.966814
O21	H22	0.964530

Solvation input


CPCM Dielectric	-0.15105091Eh
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	-782.16119810	Eh
Nuclear Repulsion	659.86631657	Eh
Electronic Energy	-1442.02751467	Eh
One Electron Energy	-2385.84946028	Eh
Two Electron Energy	943.82194560	Eh
Potential Energy	-1559.39027222	Eh
Kinetic Energy	777.22907412	Eh
Virial Ratio	2.00634578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89659	4.19929	0.30270
y	9.37290	-7.66738	1.70552
z	6.61118	-4.98431	1.62687
μ [Debye]			6.04026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1611981	Eh
Dispersion correction	-0.00749712	Eh
Final Single Point Energy	-782.09887945	Eh
CPCM Dielectric	-0.15105091	Eh
Nuclear Repulsion	659.86631657	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF110_orca
B	0.012598	-0.835325	-0.787691
F	-0.414604	-2.028276	-0.207586
F	0.356709	0.095601	0.195158
F	1.201527	-1.138248	-1.547202
O	-0.985997	-0.230551	-1.641665
H	-2.005229	0.660605	-0.976637
H	3.331383	-2.565596	0.077725
H	2.065497	0.011642	1.860451
H	-1.166561	3.898234	-0.354149
H	-4.267208	-0.554686	1.207176
O	3.316402	-1.615304	-0.118441
H	2.524407	-1.448765	-0.698946
O	-2.659956	1.299451	-0.509406
H	-2.119043	2.097708	-0.164033
H	3.164306	-1.067012	0.823305
H	-3.061693	0.816975	0.298921
O	-1.305794	3.271487	0.365309
H	-0.425293	2.932010	0.565455
O	2.943072	-0.387312	1.947134
H	3.558411	0.357189	1.989614
O	-3.647757	0.114428	1.520907
H	-4.197450	0.748842	1.995959
H	-1.412670	-0.857302	-2.236377

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	1.396792
B1	F2	1.393612
B1	F4	1.442973
B1	O5	1.446449
O5	H23	0.963612
H6	O13	1.027179
H7	O11	0.970443
H8	O19	0.967893
H9	O17	0.964270
H10	O21	0.964293
O11	H15	1.100292
O11	H12	0.995981
O13	H14	1.024248
O13	H16	1.023508
H15	O19	1.331889
O17	H18	0.964668
O19	H20	0.966814
O21	H22	0.964530

Solvation input


CPCM Dielectric	-0.15104787Eh
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	-782.16121728	Eh
Nuclear Repulsion	659.86631657	Eh
Electronic Energy	-1442.02753386	Eh
One Electron Energy	-2385.84919002	Eh
Two Electron Energy	943.82165616	Eh
Potential Energy	-1559.39037495	Eh
Kinetic Energy	777.22915767	Eh
Virial Ratio	2.00634570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89659	4.19905	0.30246
y	9.37290	-7.66728	1.70562
z	6.61118	-4.98412	1.62706
μ [Debye]			6.04067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16121728	Eh
Dispersion correction	-0.00749712	Eh
Final Single Point Energy	-782.09889863	Eh
CPCM Dielectric	-0.15104787	Eh
Nuclear Repulsion	659.86631657	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