/6H2O/6Agua-BF3/basicity/water CONF112

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF112_orca
B	-0.143757	-1.538412	-0.204449
F	0.872646	-2.474459	-0.418780
F	-1.379480	-2.125909	-0.464229
F	-0.089629	-1.074391	1.105859
O	0.050075	-0.344260	-1.080993
H	-1.083280	0.785468	-0.842697
H	1.299418	0.404572	-0.811748
H	4.255760	-1.189827	-0.347418
H	-0.787635	3.685691	1.118306
H	-3.506467	-0.407104	0.897168
O	2.191329	0.881946	-0.579927
H	2.001926	1.536955	0.110350
O	-1.785662	1.465868	-0.609128
H	-1.300978	2.309750	-0.266472
H	2.830979	0.145096	-0.175813
H	-2.341625	1.059065	0.155044
O	-0.560141	3.523126	0.194804
H	-0.910693	4.287044	-0.279719
O	3.639888	-0.910850	0.342202
H	3.048285	-1.665787	0.462524
O	-3.110017	0.390356	1.269973
H	-2.442482	0.058639	1.883659
H	0.031277	-0.567716	-2.022026

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	1.398284
B1	F4	1.391098
B1	O5	1.493954
B1	F3	1.392713
O5	H23	0.967383
H6	O13	1.005405
H7	O11	1.037850
H8	O19	0.965765
H9	O17	0.964903
H10	O21	0.965453
O11	H15	1.056129
O11	H12	0.970254
O13	H16	1.028855
O13	H14	1.031731
O17	H18	0.965210
O19	H20	0.966644
O21	H22	0.965531

Solvation input


CPCM Dielectric	-0.16433607Eh
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	-782.16628408	Eh
Nuclear Repulsion	679.46931463	Eh
Electronic Energy	-1461.63559871	Eh
One Electron Energy	-2423.24589448	Eh
Two Electron Energy	961.61029577	Eh
Potential Energy	-1559.38993705	Eh
Kinetic Energy	777.22365297	Eh
Virial Ratio	2.00635934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.94050	-0.87201	1.06850
y	17.96391	-13.34589	4.61802
z	0.10200	-0.26492	-0.16292
μ [Debye]			12.05530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16628408	Eh
Dispersion correction	-0.00842714	Eh
Final Single Point Energy	-782.10446867	Eh
CPCM Dielectric	-0.16433607	Eh
Nuclear Repulsion	679.46931463	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF112_orca
B	-0.140182	-1.537588	-0.203400
F	0.880558	-2.468333	-0.418864
F	-1.372998	-2.132791	-0.458105
F	-0.084387	-1.070897	1.105767
O	0.045718	-0.344178	-1.082537
H	-1.088924	0.785305	-0.845804
H	1.296307	0.404632	-0.812789
H	4.256510	-1.190737	-0.345508
H	-0.785023	3.680014	1.120268
H	-3.511192	-0.404857	0.891641
O	2.188806	0.881025	-0.582763
H	2.000405	1.535442	0.108060
O	-1.788835	1.466846	-0.607863
H	-1.301426	2.310013	-0.268766
H	2.831426	0.145865	-0.180349
H	-2.340180	1.062711	0.160723
O	-0.556999	3.518484	0.196852
H	-0.898724	4.286688	-0.276476
O	3.639816	-0.908700	0.342226
H	3.048876	-1.663200	0.466000
O	-3.115729	0.390836	1.268159
H	-2.450689	0.057112	1.882953
H	0.026582	-0.568839	-2.022927

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	1.398078
B1	F4	1.390982
B1	O5	1.493877
B1	F3	1.392471
O5	H23	0.967043
H6	O13	1.005480
H7	O11	1.037505
H8	O19	0.965834
H9	O17	0.964771
H10	O21	0.965031
O11	H15	1.056105
O11	H12	0.970048
O13	H16	1.028606
O13	H14	1.031254
O17	H18	0.964859
O19	H20	0.966333
O21	H22	0.965205

Solvation input


CPCM Dielectric	-0.16424410Eh
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	-782.16631320	Eh
Nuclear Repulsion	679.54889570	Eh
Electronic Energy	-1461.71520889	Eh
One Electron Energy	-2423.40873597	Eh
Two Electron Energy	961.69352708	Eh
Potential Energy	-1559.39771399	Eh
Kinetic Energy	777.23140080	Eh
Virial Ratio	2.00634935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.89974	-0.83584	1.06390
y	17.95769	-13.33862	4.61907
z	0.08810	-0.25529	-0.16719
μ [Debye]			12.05565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1663132	Eh
Dispersion correction	-0.00842728	Eh
Final Single Point Energy	-782.10449384	Eh
CPCM Dielectric	-0.1642441	Eh
Nuclear Repulsion	679.5488957	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF112_orca
B	-0.131363	-1.536012	-0.200690
F	0.898645	-2.455954	-0.417784
F	-1.357474	-2.147224	-0.447464
F	-0.074325	-1.063850	1.106397
O	0.037809	-0.344326	-1.085427
H	-1.098711	0.783791	-0.849926
H	1.292479	0.403670	-0.819890
H	4.256748	-1.189776	-0.345007
H	-0.775940	3.671732	1.126617
H	-3.524071	-0.397263	0.886281
O	2.185044	0.877852	-0.588776
H	1.994490	1.534817	0.098800
O	-1.792367	1.470207	-0.607929
H	-1.297705	2.304747	-0.259477
H	2.827250	0.146094	-0.179941
H	-2.352007	1.065663	0.154228
O	-0.548528	3.510170	0.203275
H	-0.879941	4.282658	-0.269733
O	3.640805	-0.905220	0.342421
H	3.050970	-1.659381	0.470736
O	-3.125687	0.395778	1.264333
H	-2.463830	0.058583	1.880210
H	0.017384	-0.571913	-2.024741

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	1.397977
B1	F4	1.390923
B1	O5	1.493819
B1	F3	1.392058
O5	H23	0.966708
H6	O13	1.005429
H7	O11	1.036790
H8	O19	0.965875
H9	O17	0.964562
H10	O21	0.964649
O11	H15	1.055957
O11	H12	0.969884
O13	H16	1.028463
O13	H14	1.030809
O17	H18	0.964525
O19	H20	0.965986
O21	H22	0.964914

Solvation input


CPCM Dielectric	-0.16402607Eh
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	-782.16633495	Eh
Nuclear Repulsion	679.64488356	Eh
Electronic Energy	-1461.81121850	Eh
One Electron Energy	-2423.60016125	Eh
Two Electron Energy	961.78894275	Eh
Potential Energy	-1559.40149307	Eh
Kinetic Energy	777.23515813	Eh
Virial Ratio	2.00634451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.78634	-0.76409	1.02225
y	17.94025	-13.32778	4.61247
z	0.05847	-0.23395	-0.17548
μ [Debye]			12.01672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16633495	Eh
Dispersion correction	-0.00842744	Eh
Final Single Point Energy	-782.10449512	Eh
CPCM Dielectric	-0.16402607	Eh
Nuclear Repulsion	679.64488356	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF112_orca
B	-0.131363	-1.536012	-0.200690
F	0.898645	-2.455954	-0.417784
F	-1.357474	-2.147224	-0.447464
F	-0.074325	-1.063850	1.106397
O	0.037809	-0.344326	-1.085427
H	-1.098711	0.783791	-0.849926
H	1.292479	0.403670	-0.819890
H	4.256748	-1.189776	-0.345007
H	-0.775940	3.671732	1.126617
H	-3.524071	-0.397263	0.886281
O	2.185044	0.877852	-0.588776
H	1.994490	1.534817	0.098800
O	-1.792367	1.470207	-0.607929
H	-1.297705	2.304747	-0.259477
H	2.827250	0.146094	-0.179941
H	-2.352007	1.065663	0.154228
O	-0.548528	3.510170	0.203275
H	-0.879941	4.282658	-0.269733
O	3.640805	-0.905220	0.342421
H	3.050970	-1.659381	0.470736
O	-3.125687	0.395778	1.264333
H	-2.463830	0.058583	1.880210
H	0.017384	-0.571913	-2.024741

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	1.397977
B1	F4	1.390923
B1	O5	1.493819
B1	F3	1.392058
O5	H23	0.966708
H6	O13	1.005429
H7	O11	1.036790
H8	O19	0.965875
H9	O17	0.964562
H10	O21	0.964649
O11	H15	1.055957
O11	H12	0.969884
O13	H16	1.028463
O13	H14	1.030809
O17	H18	0.964525
O19	H20	0.965986
O21	H22	0.964914

Solvation input


CPCM Dielectric	-0.16402743Eh
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	-782.16634893	Eh
Nuclear Repulsion	679.64488356	Eh
Electronic Energy	-1461.81123249	Eh
One Electron Energy	-2423.60098462	Eh
Two Electron Energy	961.78975213	Eh
Potential Energy	-1559.40241771	Eh
Kinetic Energy	777.23606878	Eh
Virial Ratio	2.00634335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.78634	-0.76414	1.02219
y	17.94025	-13.32776	4.61248
z	0.05847	-0.23393	-0.17546
μ [Debye]			12.01673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16634893	Eh
Dispersion correction	-0.00842744	Eh
Final Single Point Energy	-782.1045091	Eh
CPCM Dielectric	-0.16402743	Eh
Nuclear Repulsion	679.64488356	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498185
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