/6H2O/6Agua-BF3/basicity/water CONF23

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF23_orca
B	0.275338	-0.794512	0.715291
F	0.270531	0.166079	-0.334187
F	0.301775	-0.119953	1.949456
F	-0.890740	-1.557058	0.644399
O	1.462382	-1.617467	0.520803
H	-1.240472	1.023321	-0.663696
H	2.615134	-1.280523	-0.182608
H	3.295454	1.464268	-2.304142
H	-1.203158	1.475805	2.199806
H	-3.365125	-1.172746	-0.464812
O	3.495164	-1.039490	-0.731538
H	3.803434	-1.846111	-1.172024
O	-2.106932	1.461662	-0.508230
H	-2.067255	1.761571	0.493598
H	3.246643	-0.352328	-1.472480
H	-2.832757	0.717688	-0.589744
O	-1.901205	2.081396	1.906864
H	-1.513379	2.964295	1.982565
O	2.857171	0.625060	-2.492332
H	1.917970	0.804520	-2.356935
O	-3.827509	-0.355992	-0.696237
H	-4.474483	-0.232644	0.010650
H	1.660283	-2.197060	1.265734

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	1.422731
B1	F3	1.406731
B1	O5	1.457448
B1	F4	1.395077
O5	H23	0.964373
H6	O13	0.983395
H7	O11	1.064835
H8	O19	0.965286
H9	O17	0.969446
H10	O21	0.966666
O11	H12	0.969379
O11	H15	1.040649
O13	H14	1.046508
O13	H16	1.042576
O17	H18	0.967290
O19	H20	0.965731
O21	H22	0.966167

Solvation input


CPCM Dielectric	-0.14615016Eh
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	-782.16349817	Eh
Nuclear Repulsion	666.49624878	Eh
Electronic Energy	-1448.65974695	Eh
One Electron Energy	-2398.10830533	Eh
Two Electron Energy	949.44855838	Eh
Potential Energy	-1559.35339619	Eh
Kinetic Energy	777.18989802	Eh
Virial Ratio	2.00639947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.11504	1.04511	1.16016
y	5.72857	-4.68350	1.04507
z	-6.47723	5.47776	-0.99947
μ [Debye]			4.71232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16349817	Eh
Dispersion correction	-0.00775824	Eh
Final Single Point Energy	-782.10018576	Eh
CPCM Dielectric	-0.14615016	Eh
Nuclear Repulsion	666.49624878	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF23_orca
B	0.279916	-0.797627	0.719855
F	0.276362	0.163716	-0.326833
F	0.309830	-0.127339	1.954459
F	-0.889051	-1.555592	0.649855
O	1.465118	-1.622512	0.522599
H	-1.238745	1.024004	-0.658766
H	2.617129	-1.283064	-0.182698
H	3.292997	1.463737	-2.308278
H	-1.218245	1.481490	2.208946
H	-3.366049	-1.172075	-0.470056
O	3.494932	-1.039685	-0.734148
H	3.802264	-1.844729	-1.178232
O	-2.105439	1.460903	-0.507816
H	-2.068795	1.765206	0.492119
H	3.244784	-0.349015	-1.471830
H	-2.830695	0.716709	-0.589010
O	-1.906617	2.090112	1.905349
H	-1.510344	2.967480	1.977921
O	2.852828	0.624875	-2.493612
H	1.914396	0.806420	-2.358283
O	-3.826329	-0.355003	-0.700747
H	-4.475062	-0.233986	0.003790
H	1.663078	-2.204242	1.265629

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	1.421179
B1	F3	1.405143
B1	O5	1.457412
B1	F4	1.394953
O5	H23	0.964205
H6	O13	0.982255
H7	O11	1.064833
H8	O19	0.965291
H9	O17	0.967702
H10	O21	0.965755
O11	H12	0.969412
O11	H15	1.041045
O13	H14	1.045855
O13	H16	1.042312
O17	H18	0.965440
O19	H20	0.965364
O21	H22	0.965335

Solvation input


CPCM Dielectric	-0.14632604Eh
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	-782.16335796	Eh
Nuclear Repulsion	666.26594903	Eh
Electronic Energy	-1448.42930699	Eh
One Electron Energy	-2397.66312757	Eh
Two Electron Energy	949.23382058	Eh
Potential Energy	-1559.37491631	Eh
Kinetic Energy	777.21155835	Eh
Virial Ratio	2.00637124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06978	1.06982	1.13960
y	5.75231	-4.69526	1.05705
z	-6.52340	5.50961	-1.01378
μ [Debye]			4.71693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16335796	Eh
Dispersion correction	-0.0077479	Eh
Final Single Point Energy	-782.10024851	Eh
CPCM Dielectric	-0.14632604	Eh
Nuclear Repulsion	666.26594903	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF23_orca
B	0.287442	-0.803062	0.729873
F	0.285561	0.159451	-0.313027
F	0.319047	-0.139175	1.965658
F	-0.883939	-1.557543	0.658329
O	1.470770	-1.630306	0.527536
H	-1.235070	1.026043	-0.652007
H	2.619818	-1.286303	-0.183497
H	3.288103	1.464475	-2.310045
H	-1.229459	1.495064	2.217953
H	-3.366672	-1.170760	-0.480006
O	3.492783	-1.038651	-0.740415
H	3.802869	-1.843221	-1.183497
O	-2.102474	1.460641	-0.506143
H	-2.072121	1.766651	0.492386
H	3.235277	-0.351711	-1.479687
H	-2.827172	0.716667	-0.592857
O	-1.914508	2.100727	1.905903
H	-1.516609	2.976478	1.973788
O	2.846369	0.626801	-2.496862
H	1.908275	0.809791	-2.362987
O	-3.824162	-0.352457	-0.709622
H	-4.475321	-0.233856	-0.007638
H	1.669450	-2.215959	1.267089

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	1.419181
B1	F3	1.403178
B1	O5	1.457923
B1	F4	1.395168
O5	H23	0.964055
H6	O13	0.981092
H7	O11	1.064686
H8	O19	0.965260
H9	O17	0.966175
H10	O21	0.965215
O11	H12	0.969437
O11	H15	1.041498
O13	H14	1.044808
O13	H16	1.042211
O17	H18	0.964299
O19	H20	0.965105
O21	H22	0.964809

Solvation input


CPCM Dielectric	-0.14669171Eh
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	-782.16306974	Eh
Nuclear Repulsion	665.75221215	Eh
Electronic Energy	-1447.91528189	Eh
One Electron Energy	-2396.66200376	Eh
Two Electron Energy	948.74672187	Eh
Potential Energy	-1559.38738255	Eh
Kinetic Energy	777.22431281	Eh
Virial Ratio	2.00635435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00191	1.10812	1.10621
y	5.80045	-4.72236	1.07810
z	-6.61874	5.57153	-1.04721
μ [Debye]			4.74346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16306974	Eh
Dispersion correction	-0.00772907	Eh
Final Single Point Energy	-782.10025526	Eh
CPCM Dielectric	-0.14669171	Eh
Nuclear Repulsion	665.75221215	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF23_orca
B	0.287442	-0.803062	0.729873
F	0.285561	0.159451	-0.313027
F	0.319047	-0.139175	1.965658
F	-0.883939	-1.557543	0.658329
O	1.470770	-1.630306	0.527536
H	-1.235070	1.026043	-0.652007
H	2.619818	-1.286303	-0.183497
H	3.288103	1.464475	-2.310045
H	-1.229459	1.495064	2.217953
H	-3.366672	-1.170760	-0.480006
O	3.492783	-1.038651	-0.740415
H	3.802869	-1.843221	-1.183497
O	-2.102474	1.460641	-0.506143
H	-2.072121	1.766651	0.492386
H	3.235277	-0.351711	-1.479687
H	-2.827172	0.716667	-0.592857
O	-1.914508	2.100727	1.905903
H	-1.516609	2.976478	1.973788
O	2.846369	0.626801	-2.496862
H	1.908275	0.809791	-2.362987
O	-3.824162	-0.352457	-0.709622
H	-4.475321	-0.233856	-0.007638
H	1.669450	-2.215959	1.267089

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	1.419181
B1	F3	1.403178
B1	O5	1.457923
B1	F4	1.395168
O5	H23	0.964055
H6	O13	0.981092
H7	O11	1.064686
H8	O19	0.965260
H9	O17	0.966175
H10	O21	0.965215
O11	H12	0.969437
O11	H15	1.041498
O13	H14	1.044808
O13	H16	1.042211
O17	H18	0.964299
O19	H20	0.965105
O21	H22	0.964809

Solvation input


CPCM Dielectric	-0.14669272Eh
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	-782.16305643	Eh
Nuclear Repulsion	665.75221215	Eh
Electronic Energy	-1447.91526858	Eh
One Electron Energy	-2396.66100688	Eh
Two Electron Energy	948.74573829	Eh
Potential Energy	-1559.38618575	Eh
Kinetic Energy	777.22312932	Eh
Virial Ratio	2.00635587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00191	1.10776	1.10585
y	5.80045	-4.72194	1.07851
z	-6.61874	5.57149	-1.04725
μ [Debye]			4.74358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16305643	Eh
Dispersion correction	-0.00772907	Eh
Final Single Point Energy	-782.10024195	Eh
CPCM Dielectric	-0.14669272	Eh
Nuclear Repulsion	665.75221215	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498232
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 )
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

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