/6H2O/6Agua-BF3/acidity/water CONF34

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF34_orca
B	-1.762523	-0.028399	-0.048445
F	-3.113916	-0.190726	0.298151
F	-1.208152	-1.296304	-0.330090
F	-1.696098	0.749178	-1.217903
O	-0.997296	0.562914	1.037745
H	-1.501538	1.216054	1.533577
H	0.432789	-2.003136	2.162679
H	2.076848	1.153629	0.621025
H	2.139983	-0.784705	1.428238
O	1.575808	1.601613	-2.241757
H	2.502276	1.740980	-2.459657
O	1.570236	-1.111288	-1.669864
H	0.690150	-1.273559	-1.311658
H	1.520128	1.811729	-1.280970
H	1.543782	-0.173510	-1.955755
O	1.490995	1.922798	0.460640
H	0.606970	1.564289	0.649646
O	0.689741	-1.134164	2.486121
H	0.064632	-0.525641	2.047169
O	2.816486	-0.503907	0.780953
H	2.451577	-0.791748	-0.078799

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	1.454315
B1	F4	1.405941
B1	F3	1.412174
B1	F2	1.404543
O5	H6	0.962653
H7	O18	0.962160
H8	O16	0.980086
H9	O20	0.977487
O10	H14	0.985069
O10	H11	0.961897
O12	H13	0.963948
O12	H15	0.980745
O16	H17	0.972498
O18	H19	0.976596
O20	H21	0.977335

Solvation input


CPCM Dielectric	-0.12017014Eh
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	-781.27684494	Eh
Nuclear Repulsion	660.38011549	Eh
Electronic Energy	-1441.65696043	Eh
One Electron Energy	-2414.41196629	Eh
Two Electron Energy	972.75500587	Eh
Potential Energy	-1557.81665270	Eh
Kinetic Energy	776.53980776	Eh
Virial Ratio	2.00610019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.01995	-18.74891	0.27104
y	2.18476	-2.07786	0.10690
z	2.84215	-2.04804	0.79411
μ [Debye]			2.15004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27684494	Eh
Dispersion correction	-0.0082358	Eh
Final Single Point Energy	-781.21040493	Eh
CPCM Dielectric	-0.12017014	Eh
Nuclear Repulsion	660.38011549	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF34_orca
B	-1.761290	-0.026790	-0.049072
F	-3.112592	-0.193616	0.295966
F	-1.203007	-1.292830	-0.332374
F	-1.695885	0.752529	-1.217417
O	-0.998586	0.564341	1.038426
H	-1.504004	1.216493	1.533067
H	0.430437	-2.003227	2.162424
H	2.075051	1.153014	0.621798
H	2.138796	-0.785593	1.427038
O	1.573758	1.598669	-2.239030
H	2.496217	1.748134	-2.470397
O	1.570023	-1.113458	-1.670153
H	0.691320	-1.277103	-1.309714
H	1.529160	1.810588	-1.278504
H	1.540796	-0.175794	-1.954353
O	1.490456	1.923446	0.463722
H	0.605700	1.564921	0.649516
O	0.689565	-1.135695	2.487728
H	0.066111	-0.524580	2.050052
O	2.816749	-0.504553	0.781429
H	2.454100	-0.792792	-0.079114

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	1.453893
B1	F4	1.405932
B1	F3	1.412373
B1	F2	1.404599
O5	H6	0.961987
H7	O18	0.962072
H8	O16	0.979951
H9	O20	0.977453
O10	H14	0.984636
O10	H11	0.962705
O12	H13	0.963750
O12	H15	0.980223
O16	H17	0.972550
O18	H19	0.976584
O20	H21	0.977308

Solvation input


CPCM Dielectric	-0.12028925Eh
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	-781.27687816	Eh
Nuclear Repulsion	660.41616116	Eh
Electronic Energy	-1441.69303932	Eh
One Electron Energy	-2414.49488235	Eh
Two Electron Energy	972.80184304	Eh
Potential Energy	-1557.81932899	Eh
Kinetic Energy	776.54245084	Eh
Virial Ratio	2.00609680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.00626	-18.73450	0.27175
y	2.17919	-2.06362	0.11557
z	2.84116	-2.06008	0.78108
μ [Debye]			2.12250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27687816	Eh
Dispersion correction	-0.00823378	Eh
Final Single Point Energy	-781.2104449	Eh
CPCM Dielectric	-0.12028925	Eh
Nuclear Repulsion	660.41616116	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF34_orca
B	-1.760725	-0.025598	-0.049563
F	-3.112088	-0.193240	0.294871
F	-1.202155	-1.291486	-0.333643
F	-1.695365	0.754422	-1.217432
O	-0.998823	0.564955	1.038503
H	-1.504302	1.217737	1.532261
H	0.430941	-2.003972	2.163582
H	2.075565	1.153178	0.624523
H	2.140074	-0.786016	1.427832
O	1.572459	1.598434	-2.241627
H	2.495420	1.750035	-2.468690
O	1.570970	-1.114568	-1.670509
H	0.691931	-1.277468	-1.310557
H	1.522132	1.808429	-1.281060
H	1.542521	-0.176925	-1.954987
O	1.491252	1.922923	0.462574
H	0.606585	1.566105	0.652324
O	0.689977	-1.136188	2.488303
H	0.065482	-0.525872	2.051398
O	2.817267	-0.505079	0.781430
H	2.453762	-0.793697	-0.078509

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	1.453663
B1	F4	1.405924
B1	F3	1.412506
B1	F2	1.404607
O5	H6	0.961993
H7	O18	0.962077
H8	O16	0.979876
H9	O20	0.977421
O10	H14	0.984540
O10	H11	0.962495
O12	H13	0.963749
O12	H15	0.980261
O16	H17	0.972605
O18	H19	0.976404
O20	H21	0.977206

Solvation input


CPCM Dielectric	-0.12024134Eh
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	-781.27685596	Eh
Nuclear Repulsion	660.35216362	Eh
Electronic Energy	-1441.62901957	Eh
One Electron Energy	-2414.36797695	Eh
Two Electron Energy	972.73895737	Eh
Potential Energy	-1557.81926158	Eh
Kinetic Energy	776.54240562	Eh
Virial Ratio	2.00609683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.99854	-18.73089	0.26765
y	2.17086	-2.05431	0.11656
z	2.85350	-2.06044	0.79306
μ [Debye]			2.14803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27685596	Eh
Dispersion correction	-0.00823091	Eh
Final Single Point Energy	-781.21046151	Eh
CPCM Dielectric	-0.12024134	Eh
Nuclear Repulsion	660.35216362	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF34_orca
B	-1.760725	-0.025598	-0.049563
F	-3.112088	-0.193240	0.294871
F	-1.202155	-1.291486	-0.333643
F	-1.695365	0.754422	-1.217432
O	-0.998823	0.564955	1.038503
H	-1.504302	1.217737	1.532261
H	0.430941	-2.003972	2.163582
H	2.075565	1.153178	0.624523
H	2.140074	-0.786016	1.427832
O	1.572459	1.598434	-2.241627
H	2.495420	1.750035	-2.468690
O	1.570970	-1.114568	-1.670509
H	0.691931	-1.277468	-1.310557
H	1.522132	1.808429	-1.281060
H	1.542521	-0.176925	-1.954987
O	1.491252	1.922923	0.462574
H	0.606585	1.566105	0.652324
O	0.689977	-1.136188	2.488303
H	0.065482	-0.525872	2.051398
O	2.817267	-0.505079	0.781430
H	2.453762	-0.793697	-0.078509

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	1.453663
B1	F4	1.405924
B1	F3	1.412506
B1	F2	1.404607
O5	H6	0.961993
H7	O18	0.962077
H8	O16	0.979876
H9	O20	0.977421
O10	H14	0.984540
O10	H11	0.962495
O12	H13	0.963749
O12	H15	0.980261
O16	H17	0.972605
O18	H19	0.976404
O20	H21	0.977206

Solvation input


CPCM Dielectric	-0.12025717Eh
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	-781.27683941	Eh
Nuclear Repulsion	660.35216362	Eh
Electronic Energy	-1441.62900302	Eh
One Electron Energy	-2414.36782660	Eh
Two Electron Energy	972.73882358	Eh
Potential Energy	-1557.81893964	Eh
Kinetic Energy	776.54210023	Eh
Virial Ratio	2.00609721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.99854	-18.73050	0.26804
y	2.17086	-2.05435	0.11652
z	2.85350	-2.06053	0.79297
μ [Debye]			2.14811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27683941	Eh
Dispersion correction	-0.00823091	Eh
Final Single Point Energy	-781.21044496	Eh
CPCM Dielectric	-0.12025717	Eh
Nuclear Repulsion	660.35216362	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498529
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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