/6H2O/6Agua-BF3/water CONF94

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF94_orca
B	1.662909	0.188527	0.099896
F	2.906978	0.362291	-0.480144
F	1.781059	-0.331852	1.383618
F	0.977616	1.402447	0.126071
O	0.908500	-0.820353	-0.731841
H	0.107237	-1.265641	-0.261908
H	0.551431	-0.471318	-1.646187
H	-1.664184	-2.243312	-0.298045
H	-2.672992	0.111620	-1.322292
H	-1.214461	-0.863104	3.583941
O	-0.062090	-0.023980	-2.899087
H	-1.030987	0.036819	-2.704244
O	-2.115800	0.601228	1.078105
H	-1.431475	1.111938	0.628974
H	0.222110	0.883223	-3.051614
H	-1.771671	0.495522	1.992995
O	-2.674727	0.108932	-2.288555
H	-2.973187	0.993993	-2.529108
O	-1.125537	-1.829158	0.386292
H	-1.599683	-0.996895	0.626141
O	-0.946598	0.058868	3.496598
H	-0.042350	0.004563	3.168789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.394243
B1	F2	1.383600
B1	O5	1.509556
B1	F3	1.390214
O5	H6	1.030117
O5	H7	1.041802
H8	O19	0.964355
H9	O17	0.966268
H10	O21	0.964060
O11	H15	0.962835
O11	H12	0.990162
O13	H14	0.964803
O13	H16	0.983169
O17	H18	0.964509
O19	H20	0.987423
O21	H22	0.963365

Solvation input


CPCM Dielectric	-0.08313691Eh
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	-781.72351456	Eh
Nuclear Repulsion	668.56240067	Eh
Electronic Energy	-1450.28591524	Eh
One Electron Energy	-2415.32134463	Eh
Two Electron Energy	965.03542939	Eh
Potential Energy	-1558.63429124	Eh
Kinetic Energy	776.91077668	Eh
Virial Ratio	2.00619471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97842	16.46591	-3.51251
y	-3.41241	3.42544	0.01303
z	-2.89853	1.79099	-1.10753
μ [Debye]			9.36145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72351456	Eh
Dispersion correction	-0.00837738	Eh
Final Single Point Energy	-781.66235226	Eh
CPCM Dielectric	-0.08313691	Eh
Nuclear Repulsion	668.56240067	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF94_orca
B	1.660004	0.188961	0.099934
F	2.905941	0.359731	-0.478981
F	1.774459	-0.328710	1.385247
F	0.976458	1.404463	0.123061
O	0.906333	-0.821315	-0.729451
H	0.103269	-1.264958	-0.259805
H	0.551704	-0.474134	-1.644839
H	-1.667197	-2.238384	-0.305153
H	-2.675303	0.102100	-1.325961
H	-1.208119	-0.862259	3.587370
O	-0.057791	-0.023697	-2.899644
H	-1.027523	0.040269	-2.709057
O	-2.118405	0.596878	1.082817
H	-1.447664	1.115926	0.625251
H	0.229087	0.883772	-3.052029
H	-1.762504	0.499590	1.993428
O	-2.671146	0.109251	-2.289974
H	-2.971341	0.994801	-2.521661
O	-1.129701	-1.831949	0.384233
H	-1.601701	-0.998970	0.625853
O	-0.940530	0.058901	3.497750
H	-0.036231	0.004085	3.170005

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.394710
B1	F2	1.384436
B1	O5	1.508826
B1	F3	1.390364
O5	H6	1.030679
O5	H7	1.041264
H8	O19	0.964025
H9	O17	0.964048
H10	O21	0.963417
O11	H15	0.963857
O11	H12	0.990351
O13	H14	0.963676
O13	H16	0.982519
O17	H18	0.963325
O19	H20	0.987430
O21	H22	0.963420

Solvation input


CPCM Dielectric	-0.08326884Eh
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	-781.72344355	Eh
Nuclear Repulsion	668.56845281	Eh
Electronic Energy	-1450.29189636	Eh
One Electron Energy	-2415.33138328	Eh
Two Electron Energy	965.03948692	Eh
Potential Energy	-1558.63938487	Eh
Kinetic Energy	776.91594132	Eh
Virial Ratio	2.00618793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95677	16.44130	-3.51547
y	-3.40840	3.43333	0.02493
z	-2.90473	1.78711	-1.11762
μ [Debye]			9.37653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72344355	Eh
Dispersion correction	-0.00837564	Eh
Final Single Point Energy	-781.66236596	Eh
CPCM Dielectric	-0.08326884	Eh
Nuclear Repulsion	668.56845281	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF94_orca
B	1.660004	0.188961	0.099934
F	2.905941	0.359731	-0.478981
F	1.774459	-0.328710	1.385247
F	0.976458	1.404463	0.123061
O	0.906333	-0.821315	-0.729451
H	0.103269	-1.264958	-0.259805
H	0.551704	-0.474134	-1.644839
H	-1.667197	-2.238384	-0.305153
H	-2.675303	0.102100	-1.325961
H	-1.208119	-0.862259	3.587370
O	-0.057791	-0.023697	-2.899644
H	-1.027523	0.040269	-2.709057
O	-2.118405	0.596878	1.082817
H	-1.447664	1.115926	0.625251
H	0.229087	0.883772	-3.052029
H	-1.762504	0.499590	1.993428
O	-2.671146	0.109251	-2.289974
H	-2.971341	0.994801	-2.521661
O	-1.129701	-1.831949	0.384233
H	-1.601701	-0.998970	0.625853
O	-0.940530	0.058901	3.497750
H	-0.036231	0.004085	3.170005

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.394710
B1	F2	1.384436
B1	O5	1.508826
B1	F3	1.390364
O5	H6	1.030679
O5	H7	1.041264
H8	O19	0.964025
H9	O17	0.964048
H10	O21	0.963417
O11	H15	0.963857
O11	H12	0.990351
O13	H14	0.963676
O13	H16	0.982519
O17	H18	0.963325
O19	H20	0.987430
O21	H22	0.963420

Solvation input


CPCM Dielectric	-0.08327051Eh
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	-781.72346828	Eh
Nuclear Repulsion	668.56845281	Eh
Electronic Energy	-1450.29192108	Eh
One Electron Energy	-2415.33280075	Eh
Two Electron Energy	965.04087967	Eh
Potential Energy	-1558.64088874	Eh
Kinetic Energy	776.91742047	Eh
Virial Ratio	2.00618605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95677	16.44139	-3.51538
y	-3.40840	3.43337	0.02497
z	-2.90473	1.78717	-1.11756
μ [Debye]			9.37626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72346828	Eh
Dispersion correction	-0.00837564	Eh
Final Single Point Energy	-781.66239069	Eh
CPCM Dielectric	-0.08327051	Eh
Nuclear Repulsion	668.56845281	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF94_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498207
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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