/6H2O/6Agua-BF3/basicity/water CONF115

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF115_orca
B	0.594903	0.010223	-1.106981
F	0.383508	-1.416507	-1.136969
F	0.736848	0.396113	0.228226
F	1.762800	0.277582	-1.814431
O	-0.546348	0.700313	-1.667243
H	-1.771393	1.040571	-0.903287
H	1.334611	-2.370599	-0.297996
H	2.305595	-0.505685	1.763761
H	-3.407152	4.182329	-0.543269
H	-1.358957	-0.125602	1.894498
O	1.945344	-2.900790	0.284392
H	2.670054	-3.221323	-0.275816
O	-2.604920	1.299348	-0.354376
H	-2.611390	2.315897	-0.248657
H	2.356248	-2.211489	1.030612
H	-2.496673	0.874288	0.569043
O	-2.618679	3.839606	-0.106240
H	-1.883653	4.185261	-0.626309
O	2.780412	-1.329579	1.945949
H	3.711164	-1.125689	1.781249
O	-2.271369	0.187586	1.919143
H	-2.271428	0.872644	2.598838
H	-0.745949	0.442221	-2.574142

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	O5	1.446572
B1	F3	1.397082
B1	F4	1.391384
B1	F2	1.442618
O5	H23	0.963804
H6	O13	1.031036
H7	O11	0.996631
H8	O19	0.968217
H9	O17	0.964439
H10	O21	0.964982
O11	H12	0.970453
O11	H15	1.095820
O13	H14	1.022052
O13	H16	1.022299
H15	O19	1.339971
O17	H18	0.964475
O19	H20	0.966952
O21	H22	0.965034

Solvation input


CPCM Dielectric	-0.15519917Eh
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	-782.16150705	Eh
Nuclear Repulsion	658.25809050	Eh
Electronic Energy	-1440.41959755	Eh
One Electron Energy	-2382.06491444	Eh
Two Electron Energy	941.64531689	Eh
Potential Energy	-1559.39673948	Eh
Kinetic Energy	777.23523243	Eh
Virial Ratio	2.00633820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27702	7.85651	0.57949
y	3.84474	-3.20631	0.63843
z	8.64377	-7.21419	1.42958
μ [Debye]			4.24343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16150705	Eh
Dispersion correction	-0.00756407	Eh
Final Single Point Energy	-782.09935768	Eh
CPCM Dielectric	-0.15519917	Eh
Nuclear Repulsion	658.2580905	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF115_orca
B	0.593687	0.010837	-1.106586
F	0.381927	-1.415653	-1.136994
F	0.736502	0.396423	0.228750
F	1.761281	0.278462	-1.814656
O	-0.547489	0.701156	-1.666572
H	-1.774230	1.041834	-0.904018
H	1.338999	-2.367870	-0.301239
H	2.308970	-0.505016	1.762484
H	-3.406000	4.182175	-0.552596
H	-1.358037	-0.126494	1.893055
O	1.944894	-2.900510	0.283838
H	2.671215	-3.222572	-0.273347
O	-2.606701	1.299201	-0.353084
H	-2.615379	2.316226	-0.249348
H	2.354120	-2.213734	1.032987
H	-2.493897	0.876846	0.571013
O	-2.622310	3.839203	-0.107575
H	-1.881806	4.183742	-0.620743
O	2.780365	-1.330278	1.946384
H	3.712027	-1.130059	1.782786
O	-2.269974	0.187239	1.919581
H	-2.268264	0.871576	2.599576
H	-0.746322	0.443989	-2.573707

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	O5	1.446516
B1	F3	1.397210
B1	F4	1.391496
B1	F2	1.442443
O5	H23	0.963620
H6	O13	1.030909
H7	O11	0.996559
H8	O19	0.968034
H9	O17	0.964284
H10	O21	0.964760
O11	H12	0.970423
O11	H15	1.095606
O13	H14	1.022339
O13	H16	1.022284
O17	H18	0.964570
O19	H20	0.966874
O21	H22	0.964735

Solvation input


CPCM Dielectric	-0.15529865Eh
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	-782.16148400	Eh
Nuclear Repulsion	658.24344426	Eh
Electronic Energy	-1440.40492826	Eh
One Electron Energy	-2382.03524626	Eh
Two Electron Energy	941.63031800	Eh
Potential Energy	-1559.39843007	Eh
Kinetic Energy	777.23694607	Eh
Virial Ratio	2.00633595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25546	7.85461	0.59915
y	3.83856	-3.20233	0.63623
z	8.64057	-7.21307	1.42750
μ [Debye]			4.25440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.161484	Eh
Dispersion correction	-0.00756393	Eh
Final Single Point Energy	-782.09933916	Eh
CPCM Dielectric	-0.15529865	Eh
Nuclear Repulsion	658.24344426	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF115_orca
B	0.593622	0.010995	-1.106471
F	0.382085	-1.415461	-1.137263
F	0.736213	0.396274	0.229039
F	1.761362	0.279019	-1.814261
O	-0.547513	0.701472	-1.666341
H	-1.774726	1.040978	-0.903228
H	1.336052	-2.369809	-0.299159
H	2.308947	-0.506606	1.766090
H	-3.406769	4.181559	-0.550308
H	-1.357026	-0.125605	1.892305
O	1.945545	-2.900456	0.283984
H	2.670351	-3.221463	-0.275752
O	-2.607430	1.299704	-0.353568
H	-2.613345	2.316725	-0.248305
H	2.356126	-2.211759	1.030247
H	-2.497410	0.875170	0.569941
O	-2.621137	3.839325	-0.108209
H	-1.882963	4.183700	-0.624673
O	2.781341	-1.331812	1.947408
H	3.712626	-1.130014	1.783949
O	-2.269057	0.187700	1.919263
H	-2.267308	0.872242	2.598962
H	-0.746011	0.444847	-2.573654

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	O5	1.446514
B1	F3	1.397268
B1	F4	1.391553
B1	F2	1.442384
O5	H23	0.963574
H6	O13	1.030758
H7	O11	0.996556
H8	O19	0.967986
H9	O17	0.964258
H10	O21	0.964721
O11	H12	0.970409
O11	H15	1.095349
O13	H14	1.022471
O13	H16	1.022351
O17	H18	0.964484
O19	H20	0.966816
O21	H22	0.964672

Solvation input


CPCM Dielectric	-0.15526740Eh
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	-782.16147832	Eh
Nuclear Repulsion	658.21892875	Eh
Electronic Energy	-1440.38040707	Eh
One Electron Energy	-2381.98700980	Eh
Two Electron Energy	941.60660273	Eh
Potential Energy	-1559.39896830	Eh
Kinetic Energy	777.23748998	Eh
Virial Ratio	2.00633524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26012	7.85098	0.59087
y	3.83669	-3.20150	0.63518
z	8.63925	-7.21196	1.42729
μ [Debye]			4.24544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16147832	Eh
Dispersion correction	-0.00756344	Eh
Final Single Point Energy	-782.09935048	Eh
CPCM Dielectric	-0.1552674	Eh
Nuclear Repulsion	658.21892875	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF115_orca
B	0.593622	0.010995	-1.106471
F	0.382085	-1.415461	-1.137263
F	0.736213	0.396274	0.229039
F	1.761362	0.279019	-1.814261
O	-0.547513	0.701472	-1.666341
H	-1.774726	1.040978	-0.903228
H	1.336052	-2.369809	-0.299159
H	2.308947	-0.506606	1.766090
H	-3.406769	4.181559	-0.550308
H	-1.357026	-0.125605	1.892305
O	1.945545	-2.900456	0.283984
H	2.670351	-3.221463	-0.275752
O	-2.607430	1.299704	-0.353568
H	-2.613345	2.316725	-0.248305
H	2.356126	-2.211759	1.030247
H	-2.497410	0.875170	0.569941
O	-2.621137	3.839325	-0.108209
H	-1.882963	4.183700	-0.624673
O	2.781341	-1.331812	1.947408
H	3.712626	-1.130014	1.783949
O	-2.269057	0.187700	1.919263
H	-2.267308	0.872242	2.598962
H	-0.746011	0.444847	-2.573654

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	O5	1.446514
B1	F3	1.397268
B1	F4	1.391553
B1	F2	1.442384
O5	H23	0.963574
H6	O13	1.030758
H7	O11	0.996556
H8	O19	0.967986
H9	O17	0.964258
H10	O21	0.964721
O11	H12	0.970409
O11	H15	1.095349
O13	H14	1.022471
O13	H16	1.022351
O17	H18	0.964484
O19	H20	0.966816
O21	H22	0.964672

Solvation input


CPCM Dielectric	-0.15527875Eh
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	-782.16147273	Eh
Nuclear Repulsion	658.21892875	Eh
Electronic Energy	-1440.38040148	Eh
One Electron Energy	-2381.98734899	Eh
Two Electron Energy	941.60694751	Eh
Potential Energy	-1559.39888279	Eh
Kinetic Energy	777.23741006	Eh
Virial Ratio	2.00633534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26012	7.85111	0.59099
y	3.83669	-3.20147	0.63522
z	8.63925	-7.21187	1.42737
μ [Debye]			4.24576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16147273	Eh
Dispersion correction	-0.00756344	Eh
Final Single Point Energy	-782.09934489	Eh
CPCM Dielectric	-0.15527875	Eh
Nuclear Repulsion	658.21892875	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF115_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498191
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