/6H2O/6Agua-BF3/basicity/water CONF42

Title:	/6H2O/6Agua-BF3/basicity/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498270
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 CONF42_orca
B	0.209863	0.068027	-0.707420
F	-0.874701	-0.617313	-1.329839
F	0.012333	1.439890	-0.893088
F	0.216774	-0.243653	0.651202
O	1.478520	-0.376513	-1.281193
H	-2.418692	-0.271421	-0.540856
H	2.622534	-0.342358	-0.511236
H	4.906761	-2.881065	0.791976
H	-3.370948	2.847489	-1.100231
H	-1.622655	-0.552209	2.383067
O	3.516453	-0.364277	0.079287
H	3.348923	0.149105	0.885203
O	-3.148733	0.099525	0.001338
H	-3.097390	1.134039	-0.118857
H	3.699908	-1.345162	0.371856
H	-2.930105	-0.119789	0.992353
O	-2.949583	2.583595	-0.270578
H	-2.006112	2.731188	-0.417989
O	3.953167	-2.736050	0.769873
H	3.630197	-3.312300	0.067064
O	-2.580284	-0.435529	2.390796
H	-2.716990	0.369972	2.903690
H	1.658008	-0.000919	-2.151926

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	1.398392
B1	F4	1.393932
B1	O5	1.461616
B1	F2	1.425965
O5	H23	0.965123
H6	O13	0.982107
H7	O11	1.071582
H8	O19	0.964811
H9	O17	0.967219
H10	O21	0.964742
O11	H12	0.970118
O11	H15	1.039898
O13	H14	1.042738
O13	H16	1.038271
O17	H18	0.966256
O19	H20	0.964528
O21	H22	0.964666

Solvation input


CPCM Dielectric	-0.14474519Eh
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	-782.16278313	Eh
Nuclear Repulsion	655.27136716	Eh
Electronic Energy	-1437.43415029	Eh
One Electron Energy	-2376.25331047	Eh
Two Electron Energy	938.81916018	Eh
Potential Energy	-1559.38391001	Eh
Kinetic Energy	777.22112688	Eh
Virial Ratio	2.00635811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.23783	0.05745	2.29528
y	-1.62912	1.74040	0.11128
z	5.69138	-4.93783	0.75355
μ [Debye]			6.14702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16278313	Eh
Dispersion correction	-0.00755317	Eh
Final Single Point Energy	-782.10026292	Eh
CPCM Dielectric	-0.14474519	Eh
Nuclear Repulsion	655.27136716	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF42_orca
B	0.210305	0.067365	-0.703899
F	-0.874711	-0.618343	-1.324084
F	0.013338	1.438599	-0.889938
F	0.222027	-0.242951	0.654111
O	1.476562	-0.380589	-1.279472
H	-2.422281	-0.264710	-0.545527
H	2.619813	-0.345635	-0.509071
H	4.910450	-2.880052	0.789492
H	-3.369914	2.849953	-1.098586
H	-1.623783	-0.558824	2.385640
O	3.516025	-0.363385	0.077759
H	3.351675	0.152130	0.882287
O	-3.154604	0.103376	-0.003253
H	-3.098830	1.139319	-0.111465
H	3.706863	-1.342968	0.369833
H	-2.938467	-0.126157	0.987300
O	-2.946697	2.587175	-0.271577
H	-2.003562	2.730456	-0.423500
O	3.956982	-2.733370	0.769992
H	3.632293	-3.311611	0.068894
O	-2.581452	-0.434320	2.386263
H	-2.718942	0.367756	2.905521
H	1.654173	-0.008938	-2.152225

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	1.397744
B1	F4	1.393063
B1	O5	1.461285
B1	F2	1.425512
O5	H23	0.965074
H6	O13	0.982774
H7	O11	1.071392
H8	O19	0.964882
H9	O17	0.965458
H10	O21	0.965729
O11	H12	0.969552
O11	H15	1.039860
O13	H14	1.043072
O13	H16	1.039517
O17	H18	0.965978
O19	H20	0.965051
O21	H22	0.965328

Solvation input


CPCM Dielectric	-0.14449651Eh
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	-782.16287101	Eh
Nuclear Repulsion	655.29070147	Eh
Electronic Energy	-1437.45357248	Eh
One Electron Energy	-2376.31146668	Eh
Two Electron Energy	938.85789420	Eh
Potential Energy	-1559.38649008	Eh
Kinetic Energy	777.22361908	Eh
Virial Ratio	2.00635499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.22420	0.06427	2.28847
y	-1.63676	1.73042	0.09366
z	5.66751	-4.90860	0.75890
μ [Debye]			6.13296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16287101	Eh
Dispersion correction	-0.00755086	Eh
Final Single Point Energy	-782.10035186	Eh
CPCM Dielectric	-0.14449651	Eh
Nuclear Repulsion	655.29070147	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF42_orca
B	0.210939	0.064375	-0.696180
F	-0.876134	-0.620551	-1.312410
F	0.014898	1.434675	-0.882874
F	0.229803	-0.243410	0.661068
O	1.473510	-0.388115	-1.275982
H	-2.428231	-0.265699	-0.543882
H	2.620981	-0.348857	-0.513053
H	4.921567	-2.874703	0.783120
H	-3.367817	2.860613	-1.094372
H	-1.628809	-0.569700	2.383337
O	3.515961	-0.364777	0.075561
H	3.354982	0.159870	0.874132
O	-3.162952	0.109286	-0.008151
H	-3.100681	1.144136	-0.125990
H	3.705532	-1.342606	0.373549
H	-2.944831	-0.108188	0.986029
O	-2.944304	2.591858	-0.271498
H	-2.001240	2.732507	-0.424774
O	3.967397	-2.730804	0.770361
H	3.641777	-3.310970	0.070556
O	-2.586089	-0.436919	2.378191
H	-2.724812	0.356862	2.910894
H	1.645841	-0.024590	-2.153127

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	1.396785
B1	F4	1.391837
B1	O5	1.461165
B1	F2	1.424988
O5	H23	0.965003
H6	O13	0.983583
H7	O11	1.071312
H8	O19	0.965044
H9	O17	0.963698
H10	O21	0.966459
O11	H12	0.968960
O11	H15	1.039656
O13	H14	1.043397
O13	H16	1.040800
O17	H18	0.965736
O19	H20	0.965582
O21	H22	0.965974

Solvation input


CPCM Dielectric	-0.14435815Eh
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	-782.16287793	Eh
Nuclear Repulsion	655.29953187	Eh
Electronic Energy	-1437.46240980	Eh
One Electron Energy	-2376.34759499	Eh
Two Electron Energy	938.88518519	Eh
Potential Energy	-1559.39223279	Eh
Kinetic Energy	777.22935486	Eh
Virial Ratio	2.00634758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20653	0.07227	2.27880
y	-1.61481	1.71841	0.10360
z	5.59862	-4.85206	0.74655
μ [Debye]			6.10084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16287793	Eh
Dispersion correction	-0.00754776	Eh
Final Single Point Energy	-782.10038771	Eh
CPCM Dielectric	-0.14435815	Eh
Nuclear Repulsion	655.29953187	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF42_orca
B	0.210645	0.060948	-0.691468
F	-0.878522	-0.622247	-1.305832
F	0.016404	1.431245	-0.878827
F	0.231288	-0.245508	0.665868
O	1.471612	-0.393897	-1.273542
H	-2.431737	-0.260609	-0.545076
H	2.620260	-0.351398	-0.513342
H	4.928711	-2.871390	0.779790
H	-3.366275	2.866500	-1.093291
H	-1.635358	-0.573568	2.378353
O	3.517013	-0.364307	0.072778
H	3.358551	0.163594	0.869740
O	-3.166975	0.113392	-0.009594
H	-3.102443	1.148861	-0.123398
H	3.710018	-1.341017	0.372480
H	-2.948877	-0.108444	0.983938
O	-2.941139	2.595656	-0.271269
H	-1.997937	2.733998	-0.426298
O	3.974348	-2.728142	0.770377
H	3.647259	-3.309329	0.072224
O	-2.591749	-0.438192	2.374314
H	-2.728915	0.353425	2.909872
H	1.641126	-0.035279	-2.153283

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	1.396620
B1	F4	1.391655
B1	O5	1.461414
B1	F2	1.424950
O5	H23	0.965032
H6	O13	0.983460
H7	O11	1.071387
H8	O19	0.965100
H9	O17	0.964270
H10	O21	0.965933
O11	H12	0.968988
O11	H15	1.039728
O13	H14	1.043701
O13	H16	1.041097
O17	H18	0.965817
O19	H20	0.965496
O21	H22	0.965554

Solvation input


CPCM Dielectric	-0.14428006Eh
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	-782.16286869	Eh
Nuclear Repulsion	655.26085833	Eh
Electronic Energy	-1437.42372701	Eh
One Electron Energy	-2376.27348299	Eh
Two Electron Energy	938.84975598	Eh
Potential Energy	-1559.39320105	Eh
Kinetic Energy	777.23033236	Eh
Virial Ratio	2.00634630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20621	0.07171	2.27792
y	-1.59407	1.69972	0.10565
z	5.55488	-4.82032	0.73456
μ [Debye]			6.08954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16286869	Eh
Dispersion correction	-0.00754716	Eh
Final Single Point Energy	-782.10038955	Eh
CPCM Dielectric	-0.14428006	Eh
Nuclear Repulsion	655.26085833	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF42_orca
B	0.210645	0.060948	-0.691468
F	-0.878522	-0.622247	-1.305832
F	0.016404	1.431245	-0.878827
F	0.231288	-0.245508	0.665868
O	1.471612	-0.393897	-1.273542
H	-2.431737	-0.260609	-0.545076
H	2.620260	-0.351398	-0.513342
H	4.928711	-2.871390	0.779790
H	-3.366275	2.866500	-1.093291
H	-1.635358	-0.573568	2.378353
O	3.517013	-0.364307	0.072778
H	3.358551	0.163594	0.869740
O	-3.166975	0.113392	-0.009594
H	-3.102443	1.148861	-0.123398
H	3.710018	-1.341017	0.372480
H	-2.948877	-0.108444	0.983938
O	-2.941139	2.595656	-0.271269
H	-1.997937	2.733998	-0.426298
O	3.974348	-2.728142	0.770377
H	3.647259	-3.309329	0.072224
O	-2.591749	-0.438192	2.374314
H	-2.728915	0.353425	2.909872
H	1.641126	-0.035279	-2.153283

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	1.396620
B1	F4	1.391655
B1	O5	1.461414
B1	F2	1.424950
O5	H23	0.965032
H6	O13	0.983460
H7	O11	1.071387
H8	O19	0.965100
H9	O17	0.964270
H10	O21	0.965933
O11	H12	0.968988
O11	H15	1.039728
O13	H14	1.043701
O13	H16	1.041097
O17	H18	0.965817
O19	H20	0.965496
O21	H22	0.965554

Solvation input


CPCM Dielectric	-0.14429476Eh
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	-782.16288709	Eh
Nuclear Repulsion	655.26085833	Eh
Electronic Energy	-1437.42374542	Eh
One Electron Energy	-2376.27324240	Eh
Two Electron Energy	938.84949698	Eh
Potential Energy	-1559.39283006	Eh
Kinetic Energy	777.22994297	Eh
Virial Ratio	2.00634683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20621	0.07173	2.27794
y	-1.59407	1.69987	0.10580
z	5.55488	-4.81979	0.73510
μ [Debye]			6.09002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16288709	Eh
Dispersion correction	-0.00754716	Eh
Final Single Point Energy	-782.10040796	Eh
CPCM Dielectric	-0.14429476	Eh
Nuclear Repulsion	655.26085833	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