/6H2O/6Agua-BF3/basicity/water CONF32

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF32_orca
B	-0.188129	-0.399978	-0.770106
F	0.464062	-1.441582	-0.108784
F	-0.802267	0.447882	0.144043
F	0.794142	0.350547	-1.488812
O	-1.196290	-0.887540	-1.707071
H	-2.481330	-1.204489	-1.310147
H	2.119768	0.948612	-0.629017
H	3.868941	-1.233951	1.318914
H	2.837383	4.061139	0.643914
H	-4.495771	0.662381	0.820285
O	2.894269	1.193032	-0.069086
H	2.682840	2.081438	0.426281
O	-3.492887	-1.409515	-1.032984
H	-3.715439	-0.888749	-0.161158
H	3.007180	0.430787	0.627298
H	-3.571106	-2.354094	-0.837443
O	2.413433	3.346370	1.133359
H	2.874234	3.324668	1.980854
O	3.131552	-0.676169	1.594739
H	2.346710	-1.220761	1.461665
O	-3.997009	-0.127649	1.060756
H	-3.147690	0.202814	1.377942
H	-0.868470	-1.573432	-2.301927

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	1.395578
B1	O5	1.460140
B1	F3	1.389856
B1	F4	1.429924
O5	H23	0.965281
H6	O13	1.068692
H7	O11	0.986466
H8	O19	0.964854
H9	O17	0.964461
H10	O21	0.964747
O11	H12	1.038921
O11	H15	1.038613
O13	H16	0.967773
O13	H14	1.039619
O17	H18	0.964913
O19	H20	0.964503
O21	H22	0.964964

Solvation input


CPCM Dielectric	-0.14464400Eh
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	-782.16292476	Eh
Nuclear Repulsion	650.49653675	Eh
Electronic Energy	-1432.65946151	Eh
One Electron Energy	-2367.29705488	Eh
Two Electron Energy	934.63759337	Eh
Potential Energy	-1559.40440798	Eh
Kinetic Energy	777.24148321	Eh
Virial Ratio	2.00633193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.87820	-0.28348	0.59473
y	3.47435	-3.19000	0.28435
z	5.98154	-4.66266	1.31888
μ [Debye]			3.74775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16292476	Eh
Dispersion correction	-0.00735184	Eh
Final Single Point Energy	-782.10112126	Eh
CPCM Dielectric	-0.144644	Eh
Nuclear Repulsion	650.49653675	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF32_orca
B	-0.185822	-0.402045	-0.767693
F	0.469579	-1.446093	-0.110783
F	-0.799321	0.438737	0.152588
F	0.792387	0.352280	-1.486495
O	-1.195109	-0.887152	-1.704979
H	-2.481954	-1.203863	-1.310150
H	2.122241	0.948064	-0.632601
H	3.865596	-1.236026	1.320726
H	2.834141	4.060781	0.644834
H	-4.496858	0.662120	0.824193
O	2.895771	1.193242	-0.071980
H	2.682610	2.080456	0.424444
O	-3.494243	-1.409806	-1.034141
H	-3.719201	-0.883923	-0.165402
H	3.010873	0.430715	0.623987
H	-3.569982	-2.354761	-0.834035
O	2.409986	3.344010	1.132009
H	2.867254	3.322377	1.981544
O	3.130494	-0.673910	1.594497
H	2.343310	-1.216840	1.462367
O	-3.993558	-0.126471	1.061586
H	-3.143717	0.208396	1.372955
H	-0.866386	-1.568534	-2.303963

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	1.396824
B1	F3	1.389321
B1	O5	1.460306
B1	F4	1.429187
O5	H23	0.964947
H6	O13	1.069263
H7	O11	0.986284
H8	O19	0.965039
H9	O17	0.964887
H10	O21	0.965164
O11	H12	1.038760
O11	H15	1.038781
O13	H14	1.040128
O13	H16	0.968875
O17	H18	0.965024
O19	H20	0.965344
O21	H22	0.965047

Solvation input


CPCM Dielectric	-0.14448476Eh
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	-782.16301744	Eh
Nuclear Repulsion	650.56542522	Eh
Electronic Energy	-1432.72844266	Eh
One Electron Energy	-2367.43831744	Eh
Two Electron Energy	934.70987478	Eh
Potential Energy	-1559.39588474	Eh
Kinetic Energy	777.23286730	Eh
Virial Ratio	2.00634321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.85422	-0.27204	0.58218
y	3.50938	-3.20541	0.30397
z	5.95639	-4.64697	1.30942
μ [Debye]			3.72346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16301744	Eh
Dispersion correction	-0.00735385	Eh
Final Single Point Energy	-782.10117505	Eh
CPCM Dielectric	-0.14448476	Eh
Nuclear Repulsion	650.56542522	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF32_orca
B	-0.183351	-0.406018	-0.763180
F	0.476328	-1.453295	-0.111525
F	-0.796841	0.424623	0.165183
F	0.789704	0.353451	-1.481183
O	-1.193392	-0.887860	-1.701605
H	-2.483173	-1.203580	-1.311775
H	2.126004	0.947152	-0.637824
H	3.861456	-1.237799	1.319668
H	2.826786	4.060100	0.647633
H	-4.495024	0.666087	0.822710
O	2.898271	1.193127	-0.076185
H	2.683356	2.080806	0.418389
O	-3.495912	-1.407175	-1.033715
H	-3.713051	-0.885540	-0.160091
H	3.011898	0.432841	0.622733
H	-3.571985	-2.354063	-0.838237
O	2.403415	3.339611	1.130701
H	2.856563	3.316967	1.982517
O	3.129500	-0.671232	1.593430
H	2.339604	-1.211487	1.461015
O	-3.989802	-0.120867	1.062768
H	-3.139565	0.218522	1.368579
H	-0.862762	-1.562638	-2.306514

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	1.398792
B1	F3	1.388594
B1	O5	1.460478
B1	F4	1.427991
O5	H23	0.964654
H6	O13	1.069770
H7	O11	0.986072
H8	O19	0.965248
H9	O17	0.965247
H10	O21	0.965491
O11	H12	1.038637
O11	H15	1.038957
O13	H14	1.040419
O13	H16	0.969843
O17	H18	0.965115
O19	H20	0.966098
O21	H22	0.965199

Solvation input


CPCM Dielectric	-0.14432995Eh
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	-782.16307546	Eh
Nuclear Repulsion	650.73363976	Eh
Electronic Energy	-1432.89671522	Eh
One Electron Energy	-2367.77024433	Eh
Two Electron Energy	934.87352910	Eh
Potential Energy	-1559.38929751	Eh
Kinetic Energy	777.22622205	Eh
Virial Ratio	2.00635189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83284	-0.25966	0.57318
y	3.56404	-3.23532	0.32872
z	5.90193	-4.62132	1.28060
μ [Debye]			3.66278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16307546	Eh
Dispersion correction	-0.00735832	Eh
Final Single Point Energy	-782.10117661	Eh
CPCM Dielectric	-0.14432995	Eh
Nuclear Repulsion	650.73363976	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF32_orca
B	-0.183351	-0.406018	-0.763180
F	0.476328	-1.453295	-0.111525
F	-0.796841	0.424623	0.165183
F	0.789704	0.353451	-1.481183
O	-1.193392	-0.887860	-1.701605
H	-2.483173	-1.203580	-1.311775
H	2.126004	0.947152	-0.637824
H	3.861456	-1.237799	1.319668
H	2.826786	4.060100	0.647633
H	-4.495024	0.666087	0.822710
O	2.898271	1.193127	-0.076185
H	2.683356	2.080806	0.418389
O	-3.495912	-1.407175	-1.033715
H	-3.713051	-0.885540	-0.160091
H	3.011898	0.432841	0.622733
H	-3.571985	-2.354063	-0.838237
O	2.403415	3.339611	1.130701
H	2.856563	3.316967	1.982517
O	3.129500	-0.671232	1.593430
H	2.339604	-1.211487	1.461015
O	-3.989802	-0.120867	1.062768
H	-3.139565	0.218522	1.368579
H	-0.862762	-1.562638	-2.306514

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	1.398792
B1	F3	1.388594
B1	O5	1.460478
B1	F4	1.427991
O5	H23	0.964654
H6	O13	1.069770
H7	O11	0.986072
H8	O19	0.965248
H9	O17	0.965247
H10	O21	0.965491
O11	H12	1.038637
O11	H15	1.038957
O13	H14	1.040419
O13	H16	0.969843
O17	H18	0.965115
O19	H20	0.966098
O21	H22	0.965199

Solvation input


CPCM Dielectric	-0.14432985Eh
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	-782.16309459	Eh
Nuclear Repulsion	650.73363976	Eh
Electronic Energy	-1432.89673435	Eh
One Electron Energy	-2367.77150268	Eh
Two Electron Energy	934.87476833	Eh
Potential Energy	-1559.39067924	Eh
Kinetic Energy	777.22758466	Eh
Virial Ratio	2.00635015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83284	-0.25971	0.57313
y	3.56404	-3.23530	0.32874
z	5.90193	-4.62141	1.28052
μ [Debye]			3.66254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16309459	Eh
Dispersion correction	-0.00735832	Eh
Final Single Point Energy	-782.10119574	Eh
CPCM Dielectric	-0.14432985	Eh
Nuclear Repulsion	650.73363976	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498250
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