/6H2O/6Agua-BF3/basicity/water CONF10

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF10_orca
B	-0.004440	-0.556472	-0.820008
F	-0.630523	0.510358	-0.157501
F	1.074503	-0.094743	-1.565329
F	0.482279	-1.475109	0.142547
O	-1.010284	-1.175019	-1.682585
H	-2.277029	-1.417992	-1.226213
H	3.026463	1.583353	-0.458842
H	3.517501	-1.123036	1.216299
H	0.217892	2.272246	0.792955
H	-2.994117	-1.195950	2.077814
O	3.033843	1.696542	0.505312
H	2.157624	2.219122	0.755857
O	-3.273332	-1.568669	-0.845419
H	-3.892846	-1.083172	-1.411372
H	2.953096	0.724948	0.927907
H	-3.311016	-1.146440	0.098447
O	0.913984	2.861549	1.116681
H	0.816702	3.672418	0.602128
O	2.787427	-0.558816	1.496802
H	1.994519	-0.943230	1.086236
O	-3.268824	-0.519646	1.446460
H	-2.526257	0.095599	1.410078
H	-0.678817	-1.940965	-2.166298

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	1.403218
B1	O5	1.462314
B1	F3	1.390257
B1	F4	1.416793
O5	H23	0.964636
H6	O13	1.077185
H7	O11	0.970803
H8	O19	0.964383
H9	O17	0.967792
H10	O21	0.965121
O11	H15	1.062592
O11	H12	1.050534
O13	H16	1.034689
O13	H14	0.969437
O17	H18	0.965265
O19	H20	0.972133
O21	H22	0.965016

Solvation input


CPCM Dielectric	-0.14625456Eh
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	-782.16490182	Eh
Nuclear Repulsion	673.72573208	Eh
Electronic Energy	-1455.89063390	Eh
One Electron Energy	-2412.25599392	Eh
Two Electron Energy	956.36536002	Eh
Potential Energy	-1559.38278175	Eh
Kinetic Energy	777.21787993	Eh
Virial Ratio	2.00636504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97329	1.39698	-0.57631
y	3.64908	-3.15565	0.49343
z	5.71668	-5.83015	-0.11347
μ [Debye]			1.94988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16490182	Eh
Dispersion correction	-0.00793498	Eh
Final Single Point Energy	-782.10174859	Eh
CPCM Dielectric	-0.14625456	Eh
Nuclear Repulsion	673.72573208	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF10_orca
B	-0.004321	-0.553489	-0.815650
F	-0.632928	0.513590	-0.154518
F	1.077358	-0.092631	-1.559131
F	0.480037	-1.471597	0.149074
O	-1.009321	-1.173177	-1.680555
H	-2.280459	-1.409113	-1.232438
H	3.039548	1.590032	-0.453975
H	3.522703	-1.122131	1.209414
H	0.217980	2.269400	0.784981
H	-2.993263	-1.198391	2.077401
O	3.031091	1.694812	0.510857
H	2.151298	2.214109	0.750863
O	-3.273412	-1.568194	-0.846650
H	-3.896922	-1.083933	-1.408786
H	2.949488	0.720220	0.923730
H	-3.309764	-1.147548	0.098249
O	0.910408	2.860033	1.111980
H	0.814750	3.669371	0.594874
O	2.792286	-0.561107	1.497988
H	1.997886	-0.947204	1.091273
O	-3.269160	-0.523175	1.445646
H	-2.528866	0.095723	1.412844
H	-0.678081	-1.938732	-2.165513

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	1.403887
B1	O5	1.463591
B1	F3	1.391109
B1	F4	1.417116
O5	H23	0.964872
H6	O13	1.077077
H7	O11	0.970542
H8	O19	0.965159
H9	O17	0.967074
H10	O21	0.964961
O11	H15	1.061580
O11	H12	1.049432
O13	H16	1.034939
O13	H14	0.969160
O17	H18	0.965182
O19	H20	0.972399
O21	H22	0.965477

Solvation input


CPCM Dielectric	-0.14633083Eh
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	-782.16487856	Eh
Nuclear Repulsion	673.81073728	Eh
Electronic Energy	-1455.97561584	Eh
One Electron Energy	-2412.42904073	Eh
Two Electron Energy	956.45342488	Eh
Potential Energy	-1559.37990973	Eh
Kinetic Energy	777.21503117	Eh
Virial Ratio	2.00636870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96708	1.39715	-0.56994
y	3.62942	-3.13442	0.49500
z	5.66056	-5.80251	-0.14194
μ [Debye]			1.95239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16487856	Eh
Dispersion correction	-0.00793803	Eh
Final Single Point Energy	-782.10175838	Eh
CPCM Dielectric	-0.14633083	Eh
Nuclear Repulsion	673.81073728	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF10_orca
B	-0.004321	-0.553489	-0.815650
F	-0.632928	0.513590	-0.154518
F	1.077358	-0.092631	-1.559131
F	0.480037	-1.471597	0.149074
O	-1.009321	-1.173177	-1.680555
H	-2.280459	-1.409113	-1.232438
H	3.039548	1.590032	-0.453975
H	3.522703	-1.122131	1.209414
H	0.217980	2.269400	0.784981
H	-2.993263	-1.198391	2.077401
O	3.031091	1.694812	0.510857
H	2.151298	2.214109	0.750863
O	-3.273412	-1.568194	-0.846650
H	-3.896922	-1.083933	-1.408786
H	2.949488	0.720220	0.923730
H	-3.309764	-1.147548	0.098249
O	0.910408	2.860033	1.111980
H	0.814750	3.669371	0.594874
O	2.792286	-0.561107	1.497988
H	1.997886	-0.947204	1.091273
O	-3.269160	-0.523175	1.445646
H	-2.528866	0.095723	1.412844
H	-0.678081	-1.938732	-2.165513

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	1.403887
B1	O5	1.463591
B1	F3	1.391109
B1	F4	1.417116
O5	H23	0.964872
H6	O13	1.077077
H7	O11	0.970542
H8	O19	0.965159
H9	O17	0.967074
H10	O21	0.964961
O11	H15	1.061580
O11	H12	1.049432
O13	H16	1.034939
O13	H14	0.969160
O17	H18	0.965182
O19	H20	0.972399
O21	H22	0.965477

Solvation input


CPCM Dielectric	-0.14633221Eh
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	-782.16489223	Eh
Nuclear Repulsion	673.81073728	Eh
Electronic Energy	-1455.97562951	Eh
One Electron Energy	-2412.43025613	Eh
Two Electron Energy	956.45462662	Eh
Potential Energy	-1559.38100822	Eh
Kinetic Energy	777.21611599	Eh
Virial Ratio	2.00636731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96708	1.39685	-0.57023
y	3.62942	-3.13447	0.49495
z	5.66056	-5.80252	-0.14195
μ [Debye]			1.95288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16489223	Eh
Dispersion correction	-0.00793803	Eh
Final Single Point Energy	-782.10177205	Eh
CPCM Dielectric	-0.14633221	Eh
Nuclear Repulsion	673.81073728	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498163
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