/6H2O/6Agua-BF3/basicity/water CONF63

Title:	/6H2O/6Agua-BF3/basicity/water CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498314
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF63_orca
B	0.105234	-0.509343	-0.807751
F	0.911081	-1.538341	-1.293501
F	0.123137	-0.584928	0.633550
F	0.621392	0.732634	-1.180626
O	-1.256627	-0.606990	-1.304223
H	-2.190429	0.438761	-0.771631
H	3.600157	-1.504334	-0.804946
H	1.519126	-0.832797	1.381135
H	-1.364000	3.659549	-1.371975
H	-2.211087	0.177150	2.349363
O	3.987299	-0.958494	-0.105134
H	4.013880	-0.063694	-0.472575
O	-2.761926	1.195610	-0.368624
H	-2.187890	2.040130	-0.430036
H	3.142736	-0.972990	0.929611
H	-2.886183	0.974095	0.624016
O	-1.223162	3.232659	-0.518764
H	-0.355245	2.816864	-0.599641
O	2.428234	-0.975534	1.763160
H	2.429028	-1.853551	2.179138
O	-3.042594	0.594124	2.092816
H	-3.696606	-0.113061	2.149725
H	-1.652605	-1.472338	-1.146542

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	1.395694
B1	F3	1.443393
B1	F2	1.394338
B1	O5	1.452820
O5	H23	0.964619
H6	O13	1.030458
H7	O11	0.968275
H8	O19	0.996391
H9	O17	0.964386
H10	O21	0.964929
O11	H12	0.967671
O11	H15	1.335737
O13	H14	1.022987
O13	H16	1.024618
H15	O19	1.097872
O17	H18	0.965767
O19	H20	0.971572
O21	H22	0.964925

Solvation input


CPCM Dielectric	-0.15360183Eh
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	-782.16266873	Eh
Nuclear Repulsion	670.25069628	Eh
Electronic Energy	-1452.41336501	Eh
One Electron Energy	-2405.39213581	Eh
Two Electron Energy	952.97877081	Eh
Potential Energy	-1559.36306780	Eh
Kinetic Energy	777.20039907	Eh
Virial Ratio	2.00638480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40806	4.28549	0.87743
y	4.25166	-5.34933	-1.09767
z	6.83375	-4.89924	1.93451
μ [Debye]			6.07755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16266873	Eh
Dispersion correction	-0.00788158	Eh
Final Single Point Energy	-782.099884	Eh
CPCM Dielectric	-0.15360183	Eh
Nuclear Repulsion	670.25069628	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF63_orca
B	0.101062	-0.511583	-0.809773
F	0.905758	-1.538347	-1.297829
F	0.122270	-0.588450	0.630988
F	0.615380	0.730633	-1.180948
O	-1.260056	-0.607645	-1.301912
H	-2.190322	0.443099	-0.772867
H	3.610150	-1.503514	-0.801934
H	1.518390	-0.831967	1.378942
H	-1.367545	3.659659	-1.374277
H	-2.205241	0.177357	2.344993
O	3.992216	-0.958905	-0.099530
H	4.024456	-0.064293	-0.466308
O	-2.762474	1.199480	-0.369303
H	-2.184884	2.042804	-0.414715
H	3.141426	-0.974592	0.929911
H	-2.900213	0.967710	0.619162
O	-1.222106	3.235586	-0.520195
H	-0.356366	2.817030	-0.604927
O	2.426036	-0.975267	1.761942
H	2.427306	-1.852759	2.176758
O	-3.037234	0.594760	2.091243
H	-3.691332	-0.111466	2.154067
H	-1.653738	-1.474136	-1.146923

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	1.394774
B1	F3	1.442966
B1	F2	1.392831
B1	O5	1.450542
O5	H23	0.964269
H6	O13	1.030696
H7	O11	0.967442
H8	O19	0.995513
H9	O17	0.964597
H10	O21	0.964794
O11	H12	0.967417
O11	H15	1.335604
O13	H14	1.023166
O13	H16	1.024574
H15	O19	1.097296
O17	H18	0.965336
O19	H20	0.970601
O21	H22	0.964648

Solvation input


CPCM Dielectric	-0.15358695Eh
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	-782.16275287	Eh
Nuclear Repulsion	670.32363237	Eh
Electronic Energy	-1452.48638524	Eh
One Electron Energy	-2405.54956405	Eh
Two Electron Energy	953.06317881	Eh
Potential Energy	-1559.38403942	Eh
Kinetic Energy	777.22128655	Eh
Virial Ratio	2.00635786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37396	4.25757	0.88361
y	4.26073	-5.36716	-1.10642
z	6.85302	-4.91446	1.93856
μ [Debye]			6.10188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16275287	Eh
Dispersion correction	-0.0078776	Eh
Final Single Point Energy	-782.09993509	Eh
CPCM Dielectric	-0.15358695	Eh
Nuclear Repulsion	670.32363237	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF63_orca
B	0.095030	-0.514265	-0.812649
F	0.898330	-1.539238	-1.302710
F	0.120016	-0.592221	0.627787
F	0.608001	0.728040	-1.182645
O	-1.265643	-0.609216	-1.300189
H	-2.194388	0.442927	-0.771262
H	3.622074	-1.503496	-0.797132
H	1.516660	-0.832681	1.374959
H	-1.370092	3.664447	-1.372671
H	-2.201276	0.176581	2.345270
O	3.999077	-0.959674	-0.092178
H	4.038339	-0.065618	-0.459110
O	-2.763977	1.201039	-0.367027
H	-2.188086	2.044762	-0.422536
H	3.141238	-0.972576	0.931598
H	-2.890827	0.973919	0.623464
O	-1.224652	3.237411	-0.519932
H	-0.359718	2.818114	-0.606333
O	2.422770	-0.974919	1.760294
H	2.426055	-1.852601	2.173044
O	-3.033200	0.594357	2.092329
H	-3.686263	-0.112741	2.152319
H	-1.656540	-1.477152	-1.148113

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	1.394044
B1	F3	1.442760
B1	F2	1.391409
B1	O5	1.448496
O5	H23	0.963971
H6	O13	1.030811
H7	O11	0.966868
H8	O19	0.994862
H9	O17	0.964716
H10	O21	0.964683
O11	H12	0.967221
O11	H15	1.335729
O13	H14	1.023035
O13	H16	1.024083
H15	O19	1.096786
O17	H18	0.965083
O19	H20	0.969896
O21	H22	0.964405

Solvation input


CPCM Dielectric	-0.15364258Eh
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	-782.16278409	Eh
Nuclear Repulsion	670.29881255	Eh
Electronic Energy	-1452.46159664	Eh
One Electron Energy	-2405.50742918	Eh
Two Electron Energy	953.04583254	Eh
Potential Energy	-1559.39965018	Eh
Kinetic Energy	777.23686609	Eh
Virial Ratio	2.00633773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31049	4.22637	0.91588
y	4.28492	-5.38221	-1.09729
z	6.86784	-4.94166	1.92618
μ [Debye]			6.09663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16278409	Eh
Dispersion correction	-0.00787138	Eh
Final Single Point Energy	-782.09996295	Eh
CPCM Dielectric	-0.15364258	Eh
Nuclear Repulsion	670.29881255	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF63_orca
B	0.085787	-0.518328	-0.817384
F	0.885857	-1.543904	-1.308991
F	0.114742	-0.597326	0.623524
F	0.600376	0.723403	-1.187089
O	-1.275446	-0.610590	-1.300339
H	-2.199901	0.445076	-0.770637
H	3.643608	-1.503053	-0.790455
H	1.512930	-0.834290	1.367223
H	-1.377247	3.668310	-1.372160
H	-2.190897	0.176745	2.341129
O	4.012903	-0.960966	-0.079794
H	4.062318	-0.066845	-0.445270
O	-2.766555	1.204985	-0.365994
H	-2.189901	2.048202	-0.422235
H	3.142441	-0.970337	0.934498
H	-2.890605	0.976812	0.624801
O	-1.227718	3.241679	-0.519960
H	-0.363085	2.822297	-0.610143
O	2.417633	-0.974379	1.757021
H	2.422645	-1.852476	2.169359
O	-3.024836	0.593829	2.093260
H	-3.676791	-0.114031	2.158049
H	-1.665349	-1.479592	-1.151808

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	1.394051
B1	F3	1.443362
B1	F2	1.390538
B1	O5	1.447312
O5	H23	0.963976
H6	O13	1.030677
H7	O11	0.967097
H8	O19	0.995015
H9	O17	0.964685
H10	O21	0.964807
O11	H12	0.967195
O11	H15	1.336630
O13	H14	1.023087
O13	H16	1.024269
H15	O19	1.096315
O17	H18	0.965197
O19	H20	0.970104
O21	H22	0.964525

Solvation input


CPCM Dielectric	-0.15378731Eh
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	-782.16272356	Eh
Nuclear Repulsion	669.93527033	Eh
Electronic Energy	-1452.09799389	Eh
One Electron Energy	-2404.80530986	Eh
Two Electron Energy	952.70731597	Eh
Potential Energy	-1559.39869550	Eh
Kinetic Energy	777.23597194	Eh
Virial Ratio	2.00633881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22315	4.17463	0.95147
y	4.32422	-5.41033	-1.08611
z	6.90132	-4.97855	1.92277
μ [Debye]			6.11194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16272356	Eh
Dispersion correction	-0.00785809	Eh
Final Single Point Energy	-782.09998037	Eh
CPCM Dielectric	-0.15378731	Eh
Nuclear Repulsion	669.93527033	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF63_orca
B	0.085787	-0.518328	-0.817384
F	0.885857	-1.543904	-1.308991
F	0.114742	-0.597326	0.623524
F	0.600376	0.723403	-1.187089
O	-1.275446	-0.610590	-1.300339
H	-2.199901	0.445076	-0.770637
H	3.643608	-1.503053	-0.790455
H	1.512930	-0.834290	1.367223
H	-1.377247	3.668310	-1.372160
H	-2.190897	0.176745	2.341129
O	4.012903	-0.960966	-0.079794
H	4.062318	-0.066845	-0.445270
O	-2.766555	1.204985	-0.365994
H	-2.189901	2.048202	-0.422235
H	3.142441	-0.970337	0.934498
H	-2.890605	0.976812	0.624801
O	-1.227718	3.241679	-0.519960
H	-0.363085	2.822297	-0.610143
O	2.417633	-0.974379	1.757021
H	2.422645	-1.852476	2.169359
O	-3.024836	0.593829	2.093260
H	-3.676791	-0.114031	2.158049
H	-1.665349	-1.479592	-1.151808

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	1.394051
B1	F3	1.443362
B1	F2	1.390538
B1	O5	1.447312
O5	H23	0.963976
H6	O13	1.030677
H7	O11	0.967097
H8	O19	0.995015
H9	O17	0.964685
H10	O21	0.964807
O11	H12	0.967195
O11	H15	1.336630
O13	H14	1.023087
O13	H16	1.024269
H15	O19	1.096315
O17	H18	0.965197
O19	H20	0.970104
O21	H22	0.964525

Solvation input


CPCM Dielectric	-0.15378720Eh
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	-782.16274119	Eh
Nuclear Repulsion	669.93527033	Eh
Electronic Energy	-1452.09801152	Eh
One Electron Energy	-2404.80609670	Eh
Two Electron Energy	952.70808518	Eh
Potential Energy	-1559.39970486	Eh
Kinetic Energy	777.23696367	Eh
Virial Ratio	2.00633755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22315	4.17443	0.95128
y	4.32422	-5.41022	-1.08600
z	6.90132	-4.97862	1.92270
μ [Debye]			6.11148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16274119	Eh
Dispersion correction	-0.00785809	Eh
Final Single Point Energy	-782.09999801	Eh
CPCM Dielectric	-0.1537872	Eh
Nuclear Repulsion	669.93527033	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