/6H2O/6Agua-BF3/basicity/water CONF100

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF100_orca
B	-0.080995	-0.329490	-0.413191
F	0.582504	0.356391	-1.476720
F	0.847773	-1.195194	0.172673
F	-0.537908	0.601208	0.511194
O	-1.239524	-1.048604	-0.937540
H	-2.237570	-1.469261	-0.067932
H	2.028594	1.133263	-1.028444
H	4.505920	-0.621988	0.438550
H	2.101170	4.303106	0.303082
H	-5.078529	-0.271332	-0.905563
O	2.813922	1.579412	-0.635440
H	2.452217	2.373246	-0.064352
O	-3.026299	-1.794062	0.573954
H	-3.907427	-1.293934	0.334223
H	3.262679	0.891679	0.001220
H	-2.790090	-1.555434	1.483535
O	1.896081	3.463094	0.732109
H	2.354677	3.499974	1.579888
O	3.846679	-0.105242	0.917846
H	3.134767	-0.730011	1.103046
O	-5.150288	-0.595733	0.000587
H	-5.868738	-1.239727	-0.026836
H	-1.000003	-1.783698	-1.516073

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	1.428901
B1	F4	1.389049
B1	O5	1.460909
B1	F3	1.398317
O5	H23	0.965626
H6	O13	1.067524
H7	O11	0.985008
H8	O19	0.965065
H9	O17	0.965270
H10	O21	0.965139
O11	H12	1.042662
O11	H15	1.039084
O13	H14	1.041146
O13	H16	0.969575
O17	H18	0.964572
O19	H20	0.965119
O21	H22	0.965221

Solvation input


CPCM Dielectric	-0.14744398Eh
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	-782.16104855	Eh
Nuclear Repulsion	644.18486015	Eh
Electronic Energy	-1426.34590870	Eh
One Electron Energy	-2355.28251003	Eh
Two Electron Energy	928.93660133	Eh
Potential Energy	-1559.40021911	Eh
Kinetic Energy	777.23917056	Eh
Virial Ratio	2.00633251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81934	1.04329	-0.77605
y	2.57927	-2.66157	-0.08230
z	2.95879	-2.44951	0.50928
μ [Debye]			2.36864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16104855	Eh
Dispersion correction	-0.00724439	Eh
Final Single Point Energy	-782.09979912	Eh
CPCM Dielectric	-0.14744398	Eh
Nuclear Repulsion	644.18486015	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF100_orca
B	-0.079599	-0.330086	-0.413369
F	0.584689	0.355408	-1.477080
F	0.849133	-1.195957	0.172456
F	-0.536414	0.600663	0.510505
O	-1.238016	-1.049421	-0.938307
H	-2.237434	-1.467701	-0.068913
H	2.026674	1.134598	-1.027968
H	4.503546	-0.622480	0.440015
H	2.105104	4.304583	0.302530
H	-5.081739	-0.270868	-0.904259
O	2.812762	1.579915	-0.635202
H	2.452287	2.371470	-0.060841
O	-3.026075	-1.794044	0.572999
H	-3.907022	-1.293353	0.334618
H	3.262240	0.889633	-0.001885
H	-2.789461	-1.556078	1.482240
O	1.896968	3.465581	0.731662
H	2.355540	3.501390	1.579824
O	3.844467	-0.104811	0.918500
H	3.131290	-0.728579	1.103273
O	-5.151474	-0.596866	0.001466
H	-5.869215	-1.241567	-0.025288
H	-0.998629	-1.783760	-1.517142

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	1.429217
B1	F4	1.388710
B1	O5	1.461141
B1	F3	1.398380
O5	H23	0.965199
H6	O13	1.067944
H7	O11	0.985143
H8	O19	0.965046
H9	O17	0.965090
H10	O21	0.965130
O11	H12	1.042301
O11	H15	1.039043
O13	H14	1.040954
O13	H16	0.969192
O17	H18	0.964857
O19	H20	0.965323
O21	H22	0.965146

Solvation input


CPCM Dielectric	-0.14737713Eh
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	-782.16108779	Eh
Nuclear Repulsion	644.19141442	Eh
Electronic Energy	-1426.35250221	Eh
One Electron Energy	-2355.28751562	Eh
Two Electron Energy	928.93501342	Eh
Potential Energy	-1559.40082568	Eh
Kinetic Energy	777.23973788	Eh
Virial Ratio	2.00633183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83302	1.05279	-0.78024
y	2.58440	-2.66780	-0.08340
z	2.96334	-2.45130	0.51204
μ [Debye]			2.38158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16108779	Eh
Dispersion correction	-0.00724531	Eh
Final Single Point Energy	-782.09981542	Eh
CPCM Dielectric	-0.14737713	Eh
Nuclear Repulsion	644.19141442	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF100_orca
B	-0.079599	-0.330086	-0.413369
F	0.584689	0.355408	-1.477080
F	0.849133	-1.195957	0.172456
F	-0.536414	0.600663	0.510505
O	-1.238016	-1.049421	-0.938307
H	-2.237434	-1.467701	-0.068913
H	2.026674	1.134598	-1.027968
H	4.503546	-0.622480	0.440015
H	2.105104	4.304583	0.302530
H	-5.081739	-0.270868	-0.904259
O	2.812762	1.579915	-0.635202
H	2.452287	2.371470	-0.060841
O	-3.026075	-1.794044	0.572999
H	-3.907022	-1.293353	0.334618
H	3.262240	0.889633	-0.001885
H	-2.789461	-1.556078	1.482240
O	1.896968	3.465581	0.731662
H	2.355540	3.501390	1.579824
O	3.844467	-0.104811	0.918500
H	3.131290	-0.728579	1.103273
O	-5.151474	-0.596866	0.001466
H	-5.869215	-1.241567	-0.025288
H	-0.998629	-1.783760	-1.517142

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	1.429217
B1	F4	1.388710
B1	O5	1.461141
B1	F3	1.398380
O5	H23	0.965199
H6	O13	1.067944
H7	O11	0.985143
H8	O19	0.965046
H9	O17	0.965090
H10	O21	0.965130
O11	H12	1.042301
O11	H15	1.039043
O13	H14	1.040954
O13	H16	0.969192
O17	H18	0.964857
O19	H20	0.965323
O21	H22	0.965146

Solvation input


CPCM Dielectric	-0.14736451Eh
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	-782.16105986	Eh
Nuclear Repulsion	644.19141442	Eh
Electronic Energy	-1426.35247428	Eh
One Electron Energy	-2355.28727466	Eh
Two Electron Energy	928.93480038	Eh
Potential Energy	-1559.40052133	Eh
Kinetic Energy	777.23946146	Eh
Virial Ratio	2.00633215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83302	1.05261	-0.78042
y	2.58440	-2.66825	-0.08385
z	2.96334	-2.45137	0.51197
μ [Debye]			2.38198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16105986	Eh
Dispersion correction	-0.00724531	Eh
Final Single Point Energy	-782.09978749	Eh
CPCM Dielectric	-0.14736451	Eh
Nuclear Repulsion	644.19141442	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498165
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