/6H2O/6Agua-BF3/basicity/water CONF30

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF30_orca
B	-0.318095	-0.141465	-0.794569
F	-0.016198	-0.905736	0.331500
F	-1.005366	1.016855	-0.431879
F	0.897207	0.250196	-1.430576
O	-1.092089	-0.987811	-1.704634
H	-2.212517	-1.602262	-1.175894
H	2.201478	0.812598	-0.560533
H	1.950558	-1.021369	1.791562
H	3.024493	3.981306	0.326816
H	-4.599685	-0.149757	0.926629
O	2.965517	1.030161	0.022938
H	2.840519	1.985308	0.411027
O	-3.082573	-2.065974	-0.755303
H	-3.396601	-1.484932	0.047394
H	2.951370	0.333723	0.793246
H	-2.820020	-2.931012	-0.404789
O	2.695961	3.337972	0.969751
H	3.289612	3.418076	1.725502
O	2.854557	-0.688046	1.853993
H	3.410110	-1.432817	1.591283
O	-3.792846	-0.620433	1.169522
H	-3.119229	0.067609	1.249511
H	-1.356042	-0.534744	-2.515254

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	F2	1.394017
B1	F3	1.394844
B1	O5	1.464099
B1	F4	1.426486
O5	H23	0.965425
H6	O13	1.071878
H7	O11	0.985661
H8	O19	0.965513
H9	O17	0.967046
H10	O21	0.965154
O11	H12	1.038529
O11	H15	1.038557
O13	H16	0.969580
O13	H14	1.039493
O17	H18	0.964364
O19	H20	0.965577
O21	H22	0.966209

Solvation input


CPCM Dielectric	-0.14372033Eh
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	-782.16264998	Eh
Nuclear Repulsion	653.46237897	Eh
Electronic Energy	-1435.62502895	Eh
One Electron Energy	-2373.02126895	Eh
Two Electron Energy	937.39624000	Eh
Potential Energy	-1559.39054254	Eh
Kinetic Energy	777.22789256	Eh
Virial Ratio	2.00634918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.13905	-1.74520	0.39384
y	0.78446	-0.45439	0.33007
z	6.41078	-5.26521	1.14557
μ [Debye]			3.19135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16264998	Eh
Dispersion correction	-0.00742764	Eh
Final Single Point Energy	-782.10093097	Eh
CPCM Dielectric	-0.14372033	Eh
Nuclear Repulsion	653.46237897	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF30_orca
B	-0.315926	-0.142411	-0.790832
F	-0.012068	-0.907187	0.333381
F	-1.000519	1.015247	-0.423463
F	0.898411	0.250372	-1.427806
O	-1.092247	-0.985472	-1.701933
H	-2.211679	-1.602091	-1.175138
H	2.202417	0.813361	-0.560181
H	1.952484	-1.019595	1.791037
H	3.021300	3.976300	0.323670
H	-4.600850	-0.146803	0.922830
O	2.968593	1.030473	0.021362
H	2.841115	1.985079	0.410109
O	-3.083120	-2.065039	-0.756471
H	-3.397615	-1.484243	0.046399
H	2.953326	0.334607	0.791976
H	-2.823758	-2.931297	-0.407661
O	2.690299	3.337786	0.967435
H	3.285576	3.419063	1.722668
O	2.857360	-0.688228	1.851986
H	3.409885	-1.435633	1.591869
O	-3.796800	-0.620905	1.168346
H	-3.121857	0.064759	1.250071
H	-1.354203	-0.530694	-2.512350

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	F2	1.393222
B1	F3	1.394202
B1	O5	1.464080
B1	F4	1.426404
O5	H23	0.965515
H6	O13	1.071920
H7	O11	0.986081
H8	O19	0.965567
H9	O17	0.965244
H10	O21	0.965167
O11	H12	1.038580
O11	H15	1.038416
O13	H16	0.969196
O13	H14	1.039630
O17	H18	0.965058
O19	H20	0.965173
O21	H22	0.965589

Solvation input


CPCM Dielectric	-0.14377808Eh
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	-782.16267677	Eh
Nuclear Repulsion	653.57854274	Eh
Electronic Energy	-1435.74121951	Eh
One Electron Energy	-2373.24365780	Eh
Two Electron Energy	937.50243829	Eh
Potential Energy	-1559.39906333	Eh
Kinetic Energy	777.23638656	Eh
Virial Ratio	2.00633821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.11368	-1.72726	0.38642
y	0.78990	-0.46244	0.32747
z	6.37592	-5.23970	1.13622
μ [Debye]			3.16201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16267677	Eh
Dispersion correction	-0.0074294	Eh
Final Single Point Energy	-782.1009349	Eh
CPCM Dielectric	-0.14377808	Eh
Nuclear Repulsion	653.57854274	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF30_orca
B	-0.315926	-0.142411	-0.790832
F	-0.012068	-0.907187	0.333381
F	-1.000519	1.015247	-0.423463
F	0.898411	0.250372	-1.427806
O	-1.092247	-0.985472	-1.701933
H	-2.211679	-1.602091	-1.175138
H	2.202417	0.813361	-0.560181
H	1.952484	-1.019595	1.791037
H	3.021300	3.976300	0.323670
H	-4.600850	-0.146803	0.922830
O	2.968593	1.030473	0.021362
H	2.841115	1.985079	0.410109
O	-3.083120	-2.065039	-0.756471
H	-3.397615	-1.484243	0.046399
H	2.953326	0.334607	0.791976
H	-2.823758	-2.931297	-0.407661
O	2.690299	3.337786	0.967435
H	3.285576	3.419063	1.722668
O	2.857360	-0.688228	1.851986
H	3.409885	-1.435633	1.591869
O	-3.796800	-0.620905	1.168346
H	-3.121857	0.064759	1.250071
H	-1.354203	-0.530694	-2.512350

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	F2	1.393222
B1	F3	1.394202
B1	O5	1.464080
B1	F4	1.426404
O5	H23	0.965515
H6	O13	1.071920
H7	O11	0.986081
H8	O19	0.965567
H9	O17	0.965244
H10	O21	0.965167
O11	H12	1.038580
O11	H15	1.038416
O13	H16	0.969196
O13	H14	1.039630
O17	H18	0.965058
O19	H20	0.965173
O21	H22	0.965589

Solvation input


CPCM Dielectric	-0.14377828Eh
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	-782.16266459	Eh
Nuclear Repulsion	653.57854274	Eh
Electronic Energy	-1435.74120733	Eh
One Electron Energy	-2373.24285523	Eh
Two Electron Energy	937.50164790	Eh
Potential Energy	-1559.39824096	Eh
Kinetic Energy	777.23557637	Eh
Virial Ratio	2.00633925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.11368	-1.72722	0.38646
y	0.78990	-0.46232	0.32758
z	6.37592	-5.23973	1.13619
μ [Debye]			3.16204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16266459	Eh
Dispersion correction	-0.0074294	Eh
Final Single Point Energy	-782.10092272	Eh
CPCM Dielectric	-0.14377828	Eh
Nuclear Repulsion	653.57854274	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498246
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 )

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