/6H2O/6Agua-BF3/basicity/water CONF44

Title:	/6H2O/6Agua-BF3/basicity/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498274
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 CONF44_orca
B	0.013910	-0.450705	-0.363382
F	-0.736385	-1.279260	0.475610
F	-0.840892	0.022510	-1.394923
F	0.502640	0.635770	0.353954
O	1.146935	-1.174675	-0.928071
H	-2.262585	0.932272	-0.823465
H	2.416220	-0.678595	-0.986751
H	4.343327	-2.208915	1.059208
H	-0.692199	2.547687	1.100020
H	-4.381501	-1.094092	0.642935
O	3.427620	-0.312777	-1.016729
H	3.401266	0.645339	-0.871375
O	-2.939344	1.342783	-0.242647
H	-2.416504	1.997023	0.376923
H	3.967098	-0.728870	-0.235760
H	-3.318142	0.569300	0.343448
O	-1.591035	2.883485	1.211575
H	-1.802826	2.714586	2.137427
O	4.726584	-1.342472	0.874685
H	5.621509	-1.531667	0.567071
O	-3.779048	-0.554330	1.168396
H	-2.996175	-1.106370	1.292445
H	0.930584	-1.712277	-1.699106

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	1.390631
B1	O5	1.458339
B1	F2	1.397624
B1	F3	1.420808
O5	H23	0.964530
H6	O13	0.981770
H7	O11	1.075942
H8	O19	0.965224
H9	O17	0.965977
H10	O21	0.964573
O11	H15	1.036380
O11	H12	0.969437
O13	H16	1.041764
O13	H14	1.041757
O17	H18	0.964668
O19	H20	0.965045
O21	H22	0.965933

Solvation input


CPCM Dielectric	-0.14273444Eh
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	-782.16290150	Eh
Nuclear Repulsion	655.26479114	Eh
Electronic Energy	-1437.42769264	Eh
One Electron Energy	-2376.16426360	Eh
Two Electron Energy	938.73657096	Eh
Potential Energy	-1559.40731459	Eh
Kinetic Energy	777.24441309	Eh
Virial Ratio	2.00632811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.71367	-1.54922	2.16445
y	1.39356	-2.41961	-1.02605
z	3.27416	-2.86119	0.41297
μ [Debye]			6.17827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1629015	Eh
Dispersion correction	-0.00757162	Eh
Final Single Point Energy	-782.09973794	Eh
CPCM Dielectric	-0.14273444	Eh
Nuclear Repulsion	655.26479114	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF44_orca
B	0.012643	-0.454753	-0.360666
F	-0.737989	-1.288256	0.475149
F	-0.841234	0.022222	-1.391834
F	0.500466	0.630282	0.362662
O	1.148203	-1.175807	-0.928865
H	-2.263098	0.932598	-0.823081
H	2.415965	-0.675881	-0.985421
H	4.346093	-2.204818	1.062491
H	-0.693773	2.550571	1.104352
H	-4.381340	-1.092282	0.639817
O	3.428540	-0.314157	-1.018758
H	3.405610	0.644577	-0.877951
O	-2.940570	1.345761	-0.244500
H	-2.417298	1.999856	0.375048
H	3.969119	-0.730369	-0.238159
H	-3.319635	0.572833	0.342750
O	-1.593820	2.884104	1.212913
H	-1.806767	2.713473	2.138633
O	4.730762	-1.340342	0.872079
H	5.624846	-1.533175	0.564570
O	-3.779965	-0.551116	1.165816
H	-2.998447	-1.103964	1.292822
H	0.932752	-1.715632	-1.698411

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	1.392292
B1	O5	1.460228
B1	F2	1.398843
B1	F3	1.421238
O5	H23	0.964381
H6	O13	0.982053
H7	O11	1.075762
H8	O19	0.965166
H9	O17	0.965978
H10	O21	0.964981
O11	H15	1.036722
O11	H12	0.969290
O13	H16	1.042099
O13	H14	1.041870
O17	H18	0.965100
O19	H20	0.964952
O21	H22	0.965682

Solvation input


CPCM Dielectric	-0.14274644Eh
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	-782.16279678	Eh
Nuclear Repulsion	654.91743099	Eh
Electronic Energy	-1437.08022777	Eh
One Electron Energy	-2375.48027790	Eh
Two Electron Energy	938.40005013	Eh
Potential Energy	-1559.39392475	Eh
Kinetic Energy	777.23112797	Eh
Virial Ratio	2.00634518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.72538	-1.55810	2.16728
y	1.43235	-2.44909	-1.01674
z	3.25118	-2.83640	0.41478
μ [Debye]			6.17553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16279678	Eh
Dispersion correction	-0.00756579	Eh
Final Single Point Energy	-782.09976372	Eh
CPCM Dielectric	-0.14274644	Eh
Nuclear Repulsion	654.91743099	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF44_orca
B	0.012248	-0.462655	-0.353524
F	-0.737903	-1.301088	0.480804
F	-0.841409	0.018914	-1.383349
F	0.500687	0.620581	0.376637
O	1.151474	-1.179860	-0.927762
H	-2.261575	0.938259	-0.822956
H	2.419491	-0.679327	-0.995456
H	4.355767	-2.198851	1.064632
H	-0.700737	2.556602	1.116251
H	-4.383506	-1.085445	0.632261
O	3.431917	-0.316885	-1.022954
H	3.408419	0.642616	-0.889380
O	-2.942140	1.353465	-0.248745
H	-2.419598	2.002597	0.377293
H	3.971642	-0.731723	-0.240205
H	-3.324255	0.577598	0.334353
O	-1.602917	2.886418	1.218720
H	-1.818363	2.712455	2.143758
O	4.740267	-1.336141	0.866577
H	5.633259	-1.531713	0.557803
O	-3.782813	-0.542679	1.158195
H	-3.003464	-1.097646	1.287774
H	0.934556	-1.729839	-1.689585

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	1.394671
B1	O5	1.463546
B1	F2	1.400643
B1	F3	1.421682
O5	H23	0.964316
H6	O13	0.982488
H7	O11	1.075698
H8	O19	0.965057
H9	O17	0.966027
H10	O21	0.965419
O11	H15	1.037347
O11	H12	0.969039
O13	H16	1.043065
O13	H14	1.042279
O17	H18	0.965596
O19	H20	0.964896
O21	H22	0.965486

Solvation input


CPCM Dielectric	-0.14287162Eh
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	-782.16254330	Eh
Nuclear Repulsion	654.22919223	Eh
Electronic Energy	-1436.39173553	Eh
One Electron Energy	-2374.12772308	Eh
Two Electron Energy	937.73598755	Eh
Potential Energy	-1559.37398261	Eh
Kinetic Energy	777.21143931	Eh
Virial Ratio	2.00637034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.72148	-1.56283	2.15864
y	1.49425	-2.50571	-1.01147
z	3.18230	-2.77666	0.40564
μ [Debye]			6.14639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1625433	Eh
Dispersion correction	-0.00755322	Eh
Final Single Point Energy	-782.09979024	Eh
CPCM Dielectric	-0.14287162	Eh
Nuclear Repulsion	654.22919223	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF44_orca
B	0.012029	-0.465086	-0.351471
F	-0.739103	-1.303491	0.481570
F	-0.840253	0.017716	-1.381463
F	0.500696	0.616884	0.379910
O	1.151677	-1.182213	-0.924504
H	-2.261242	0.938714	-0.822031
H	2.419249	-0.679548	-0.990571
H	4.358531	-2.196277	1.063959
H	-0.704045	2.557670	1.121007
H	-4.384179	-1.082595	0.626881
O	3.431947	-0.319185	-1.026103
H	3.411282	0.640674	-0.894451
O	-2.942436	1.355245	-0.249665
H	-2.420998	2.008106	0.373772
H	3.977245	-0.733555	-0.246817
H	-3.323217	0.581143	0.337171
O	-1.606558	2.887034	1.222113
H	-1.824061	2.710685	2.146144
O	4.742672	-1.333887	0.863735
H	5.636203	-1.529819	0.556662
O	-3.784483	-0.541148	1.155130
H	-3.005076	-1.096299	1.284418
H	0.935151	-1.735147	-1.684441

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	1.394408
B1	O5	1.463364
B1	F2	1.400385
B1	F3	1.421396
O5	H23	0.964429
H6	O13	0.982408
H7	O11	1.075491
H8	O19	0.965075
H9	O17	0.966040
H10	O21	0.965322
O11	H15	1.037468
O11	H12	0.969066
O13	H16	1.043362
O13	H14	1.042496
O17	H18	0.965526
O19	H20	0.964925
O21	H22	0.965600

Solvation input


CPCM Dielectric	-0.14292556Eh
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	-782.16253229	Eh
Nuclear Repulsion	654.13520471	Eh
Electronic Energy	-1436.29773699	Eh
One Electron Energy	-2373.95132670	Eh
Two Electron Energy	937.65358971	Eh
Potential Energy	-1559.37840943	Eh
Kinetic Energy	777.21587714	Eh
Virial Ratio	2.00636458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.72698	-1.56083	2.16615
y	1.51707	-2.52042	-1.00335
z	3.16687	-2.76188	0.40499
μ [Debye]			6.15458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16253229	Eh
Dispersion correction	-0.00755072	Eh
Final Single Point Energy	-782.09980937	Eh
CPCM Dielectric	-0.14292556	Eh
Nuclear Repulsion	654.13520471	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF44_orca
B	0.012029	-0.465086	-0.351471
F	-0.739103	-1.303491	0.481570
F	-0.840253	0.017716	-1.381463
F	0.500696	0.616884	0.379910
O	1.151677	-1.182213	-0.924504
H	-2.261242	0.938714	-0.822031
H	2.419249	-0.679548	-0.990571
H	4.358531	-2.196277	1.063959
H	-0.704045	2.557670	1.121007
H	-4.384179	-1.082595	0.626881
O	3.431947	-0.319185	-1.026103
H	3.411282	0.640674	-0.894451
O	-2.942436	1.355245	-0.249665
H	-2.420998	2.008106	0.373772
H	3.977245	-0.733555	-0.246817
H	-3.323217	0.581143	0.337171
O	-1.606558	2.887034	1.222113
H	-1.824061	2.710685	2.146144
O	4.742672	-1.333887	0.863735
H	5.636203	-1.529819	0.556662
O	-3.784483	-0.541148	1.155130
H	-3.005076	-1.096299	1.284418
H	0.935151	-1.735147	-1.684441

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	1.394408
B1	O5	1.463364
B1	F2	1.400385
B1	F3	1.421396
O5	H23	0.964429
H6	O13	0.982408
H7	O11	1.075491
H8	O19	0.965075
H9	O17	0.966040
H10	O21	0.965322
O11	H15	1.037468
O11	H12	0.969066
O13	H16	1.043362
O13	H14	1.042496
O17	H18	0.965526
O19	H20	0.964925
O21	H22	0.965600

Solvation input


CPCM Dielectric	-0.14292553Eh
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	-782.16252792	Eh
Nuclear Repulsion	654.13520471	Eh
Electronic Energy	-1436.29773263	Eh
One Electron Energy	-2373.95082183	Eh
Two Electron Energy	937.65308920	Eh
Potential Energy	-1559.37802912	Eh
Kinetic Energy	777.21550120	Eh
Virial Ratio	2.00636506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.72698	-1.56084	2.16614
y	1.51707	-2.52031	-1.00324
z	3.16687	-2.76178	0.40509
μ [Debye]			6.15450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16252792	Eh
Dispersion correction	-0.00755072	Eh
Final Single Point Energy	-782.09980501	Eh
CPCM Dielectric	-0.14292553	Eh
Nuclear Repulsion	654.13520471	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