/8H2O/8h2O-BF3/water CONF144

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF144_orca
B	1.117602	-1.444965	0.844522
F	2.087834	-0.459595	0.966984
F	0.618605	-1.478698	-0.468017
F	1.629885	-2.695741	1.164146
O	0.006612	-1.132967	1.797912
H	-0.121302	-0.135816	2.073216
H	-0.926863	-1.520857	1.546034
H	2.093926	1.268351	-1.525057
H	-0.622397	0.033254	-1.060242
O	-2.260892	-2.005223	1.196944
H	-2.730843	-1.232001	0.785367
O	-0.378564	1.236259	2.482427
H	-0.189624	1.817241	1.696451
H	-2.154800	-2.642785	0.480775
H	0.271772	1.486086	3.148684
O	2.304065	0.966698	-2.415091
H	2.261483	0.006425	-2.345289
O	-1.151971	0.814322	-1.268283
H	-0.886411	1.062146	-2.188437
O	0.091323	2.657496	0.300795
H	1.036187	2.557882	0.142906
H	-0.339064	2.033911	-0.325811
O	-0.120404	1.538540	-3.639005
H	0.784148	1.370547	-3.300790
H	-0.200874	2.498071	-3.643468
O	-3.425394	0.134688	0.106270
H	-3.422421	0.773686	0.827540
H	-2.699727	0.429916	-0.481188

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	F2	1.388273
B1	F3	1.404598
B1	F4	1.388897
B1	O5	1.496861
O5	H6	1.042336
O5	H7	1.041766
H8	O16	0.962971
H9	O18	0.966332
O10	H14	0.964696
O10	H11	0.994043
O12	H13	0.995488
O12	H15	0.963976
O16	H17	0.963748
O18	H19	0.989253
O20	H21	0.963130
O20	H22	0.983222
O23	H24	0.980217
O23	H25	0.962910
O26	H27	0.963617
O26	H28	0.979213

Solvation input


CPCM Dielectric	-0.08977783Eh
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	-934.30752971	Eh
Nuclear Repulsion	927.32361848	Eh
Electronic Energy	-1861.63114818	Eh
One Electron Energy	-3141.31256070	Eh
Two Electron Energy	1279.68141252	Eh
Potential Energy	-1862.83385848	Eh
Kinetic Energy	928.52632877	Eh
Virial Ratio	2.00622621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71279	12.37981	-0.33298
y	16.09338	-13.63800	2.45538
z	-6.85157	6.44331	-0.40826
μ [Debye]			6.38313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30752971	Eh
Dispersion correction	-0.01144168	Eh
Final Single Point Energy	-934.22823286	Eh
CPCM Dielectric	-0.08977783	Eh
Nuclear Repulsion	927.32361848	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF144_orca
B	1.114901	-1.439890	0.846526
F	2.083972	-0.454709	0.973130
F	0.615361	-1.465984	-0.465538
F	1.628455	-2.691495	1.157466
O	0.003988	-1.132898	1.801958
H	-0.124148	-0.135589	2.077512
H	-0.928946	-1.521140	1.549565
H	2.092309	1.268749	-1.531141
H	-0.619574	0.037228	-1.059850
O	-2.262012	-2.007155	1.195262
H	-2.732878	-1.234531	0.783836
O	-0.375925	1.236290	2.488870
H	-0.185751	1.814716	1.701407
H	-2.153214	-2.644512	0.479843
H	0.278306	1.482751	3.152165
O	2.302207	0.963496	-2.419805
H	2.260377	0.004229	-2.345880
O	-1.150232	0.816715	-1.269529
H	-0.886322	1.062450	-2.190491
O	0.092351	2.655216	0.305131
H	1.036745	2.557069	0.146551
H	-0.336662	2.032051	-0.323669
O	-0.121483	1.536830	-3.642229
H	0.783422	1.368663	-3.305629
H	-0.200582	2.496296	-3.648496
O	-3.423559	0.132497	0.102320
H	-3.422430	0.770831	0.823650
H	-2.696765	0.428689	-0.482620

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	F2	1.387699
B1	F3	1.404184
B1	F4	1.388141
B1	O5	1.497071
O5	H6	1.042580
O5	H7	1.041537
H8	O16	0.962788
H9	O18	0.966004
O10	H14	0.964306
O10	H11	0.993949
O12	H13	0.995410
O12	H15	0.963702
O16	H17	0.963020
O18	H19	0.989043
O20	H21	0.962632
O20	H22	0.983756
O23	H24	0.980017
O23	H25	0.962741
O26	H27	0.963218
O26	H28	0.978833

Solvation input


CPCM Dielectric	-0.08959438Eh
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	-934.30762917	Eh
Nuclear Repulsion	927.57595166	Eh
Electronic Energy	-1861.88358083	Eh
One Electron Energy	-3141.81453839	Eh
Two Electron Energy	1279.93095756	Eh
Potential Energy	-1862.84570490	Eh
Kinetic Energy	928.53807573	Eh
Virial Ratio	2.00621359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68340	12.36305	-0.32036
y	16.03520	-13.59268	2.44252
z	-6.86157	6.45422	-0.40736
μ [Debye]			6.34659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30762917	Eh
Dispersion correction	-0.01144352	Eh
Final Single Point Energy	-934.22823491	Eh
CPCM Dielectric	-0.08959438	Eh
Nuclear Repulsion	927.57595166	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF144_orca
B	1.114901	-1.439890	0.846526
F	2.083972	-0.454709	0.973130
F	0.615361	-1.465984	-0.465538
F	1.628455	-2.691495	1.157466
O	0.003988	-1.132898	1.801958
H	-0.124148	-0.135589	2.077512
H	-0.928946	-1.521140	1.549565
H	2.092309	1.268749	-1.531141
H	-0.619574	0.037228	-1.059850
O	-2.262012	-2.007155	1.195262
H	-2.732878	-1.234531	0.783836
O	-0.375925	1.236290	2.488870
H	-0.185751	1.814716	1.701407
H	-2.153214	-2.644512	0.479843
H	0.278306	1.482751	3.152165
O	2.302207	0.963496	-2.419805
H	2.260377	0.004229	-2.345880
O	-1.150232	0.816715	-1.269529
H	-0.886322	1.062450	-2.190491
O	0.092351	2.655216	0.305131
H	1.036745	2.557069	0.146551
H	-0.336662	2.032051	-0.323669
O	-0.121483	1.536830	-3.642229
H	0.783422	1.368663	-3.305629
H	-0.200582	2.496296	-3.648496
O	-3.423559	0.132497	0.102320
H	-3.422430	0.770831	0.823650
H	-2.696765	0.428689	-0.482620

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	F2	1.387699
B1	F3	1.404184
B1	F4	1.388141
B1	O5	1.497071
O5	H6	1.042580
O5	H7	1.041537
H8	O16	0.962788
H9	O18	0.966004
O10	H14	0.964306
O10	H11	0.993949
O12	H13	0.995410
O12	H15	0.963702
O16	H17	0.963020
O18	H19	0.989043
O20	H21	0.962632
O20	H22	0.983756
O23	H24	0.980017
O23	H25	0.962741
O26	H27	0.963218
O26	H28	0.978833

Solvation input


CPCM Dielectric	-0.08959537Eh
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	-934.30759580	Eh
Nuclear Repulsion	927.57595166	Eh
Electronic Energy	-1861.88354746	Eh
One Electron Energy	-3141.81242277	Eh
Two Electron Energy	1279.92887530	Eh
Potential Energy	-1862.84343212	Eh
Kinetic Energy	928.53583632	Eh
Virial Ratio	2.00621598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68340	12.36323	-0.32018
y	16.03520	-13.59273	2.44247
z	-6.86157	6.45426	-0.40731
μ [Debye]			6.34638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3075958	Eh
Dispersion correction	-0.01144352	Eh
Final Single Point Energy	-934.22820154	Eh
CPCM Dielectric	-0.08959537	Eh
Nuclear Repulsion	927.57595166	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF144_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495855
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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