/6H2O/6Agua-BF3/acidity/water CONF39

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF39_orca
B	-1.705897	-0.005937	-0.038831
F	-1.041615	-0.086481	-1.272043
F	-2.989966	0.527491	-0.232059
F	-1.857535	-1.315464	0.478349
O	-0.904559	0.826238	0.843770
H	-1.388779	1.113939	1.624515
H	3.194946	1.043242	-0.339722
H	0.553558	2.558778	-1.316010
H	0.801417	-2.846380	-0.524471
O	1.937934	-1.422786	-0.669921
H	1.356932	-0.855270	-1.191668
O	1.588895	-0.175271	1.782925
H	2.169391	0.536380	1.453808
H	1.846328	-1.062263	0.238312
H	0.696008	0.134990	1.547502
O	0.631742	2.796307	-0.385990
H	0.054340	2.153478	0.071151
O	3.072578	1.742161	0.313384
H	2.230856	2.169510	0.044801
O	0.106377	-3.518425	-0.402890
H	-0.646270	-3.002813	-0.100064

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	F3	1.403822
B1	F4	1.416097
B1	F2	1.403057
B1	O5	1.453837
O5	H6	0.962706
H7	O18	0.964370
H8	O16	0.963052
H9	O20	0.974427
O10	H11	0.965328
O10	H14	0.981456
O12	H15	0.974132
O12	H13	0.975572
O16	H17	0.977548
O18	H19	0.981458
O20	H21	0.961268

Solvation input


CPCM Dielectric	-0.12344321Eh
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	-781.26979997	Eh
Nuclear Repulsion	650.10494110	Eh
Electronic Energy	-1431.37474107	Eh
One Electron Energy	-2392.86360646	Eh
Two Electron Energy	961.48886539	Eh
Potential Energy	-1557.81761795	Eh
Kinetic Energy	776.54781798	Eh
Virial Ratio	2.00608074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.68434	-17.55316	0.13118
y	3.06415	-0.63214	2.43200
z	2.20780	-2.47221	-0.26441
μ [Debye]			6.22702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26979997	Eh
Dispersion correction	-0.00795918	Eh
Final Single Point Energy	-781.20699801	Eh
CPCM Dielectric	-0.12344321	Eh
Nuclear Repulsion	650.1049411	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF39_orca
B	-1.706447	-0.008183	-0.038827
F	-1.042295	-0.091226	-1.271756
F	-2.989870	0.526360	-0.232646
F	-1.859603	-1.316862	0.480329
O	-0.904369	0.824377	0.842611
H	-1.388322	1.112814	1.623297
H	3.206068	1.055146	-0.345185
H	0.556296	2.560909	-1.314444
H	0.797673	-2.846388	-0.524836
O	1.938601	-1.422543	-0.672809
H	1.358074	-0.857079	-1.193225
O	1.590070	-0.175455	1.780470
H	2.168868	0.542260	1.462170
H	1.844002	-1.065819	0.236134
H	0.696765	0.135194	1.547168
O	0.631751	2.796472	-0.384311
H	0.053496	2.152331	0.069749
O	3.070296	1.739481	0.318572
H	2.232517	2.170009	0.042597
O	0.102508	-3.518233	-0.402185
H	-0.649398	-3.002143	-0.098025

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	F3	1.403737
B1	F4	1.416199
B1	F2	1.402893
B1	O5	1.453760
O5	H6	0.962745
H7	O18	0.962975
H8	O16	0.962461
H9	O20	0.974512
O10	H11	0.963117
O10	H14	0.981009
O12	H15	0.974129
O12	H13	0.975416
O16	H17	0.977480
O18	H19	0.981524
O20	H21	0.961366

Solvation input


CPCM Dielectric	-0.12331868Eh
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	-781.26979077	Eh
Nuclear Repulsion	650.12120459	Eh
Electronic Energy	-1431.39099536	Eh
One Electron Energy	-2392.92737043	Eh
Two Electron Energy	961.53637507	Eh
Potential Energy	-1557.82867355	Eh
Kinetic Energy	776.55888278	Eh
Virial Ratio	2.00606639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.69851	-17.55263	0.14589
y	3.09376	-0.64197	2.45180
z	2.20186	-2.47206	-0.27021
μ [Debye]			6.28066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26979077	Eh
Dispersion correction	-0.00795468	Eh
Final Single Point Energy	-781.20702752	Eh
CPCM Dielectric	-0.12331868	Eh
Nuclear Repulsion	650.12120459	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF39_orca
B	-1.706904	-0.011468	-0.039462
F	-1.042502	-0.096502	-1.271850
F	-2.990003	0.523308	-0.234177
F	-1.860863	-1.319517	0.481481
O	-0.904724	0.822031	0.840881
H	-1.388596	1.110431	1.621633
H	3.210899	1.063906	-0.344151
H	0.558540	2.561082	-1.312930
H	0.791436	-2.847403	-0.524609
O	1.936574	-1.424414	-0.672246
H	1.360026	-0.858822	-1.194629
O	1.591200	-0.172348	1.782672
H	2.171594	0.539258	1.453742
H	1.847276	-1.062443	0.234908
H	0.698388	0.136189	1.544979
O	0.631936	2.796646	-0.383004
H	0.054288	2.151341	0.070176
O	3.074776	1.746274	0.319776
H	2.233198	2.172537	0.049032
O	0.095627	-3.518163	-0.400556
H	-0.655485	-3.000509	-0.096815

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	F3	1.403653
B1	F4	1.416361
B1	F2	1.402655
B1	O5	1.453691
O5	H6	0.962746
H7	O18	0.961746
H8	O16	0.962102
H9	O20	0.974402
O10	H11	0.961866
O10	H14	0.980778
O12	H15	0.974067
O12	H13	0.975415
O16	H17	0.977480
O18	H19	0.981456
O20	H21	0.961454

Solvation input


CPCM Dielectric	-0.12358415Eh
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	-781.26975673	Eh
Nuclear Repulsion	649.98489178	Eh
Electronic Energy	-1431.25464850	Eh
One Electron Energy	-2392.63848992	Eh
Two Electron Energy	961.38384142	Eh
Potential Energy	-1557.83201259	Eh
Kinetic Energy	776.56225587	Eh
Virial Ratio	2.00606197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.70882	-17.55251	0.15632
y	3.11987	-0.66836	2.45151
z	2.19657	-2.48176	-0.28519
μ [Debye]			6.28583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26975673	Eh
Dispersion correction	-0.00795113	Eh
Final Single Point Energy	-781.20704424	Eh
CPCM Dielectric	-0.12358415	Eh
Nuclear Repulsion	649.98489178	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF39_orca
B	-1.706904	-0.011468	-0.039462
F	-1.042502	-0.096502	-1.271850
F	-2.990003	0.523308	-0.234177
F	-1.860863	-1.319517	0.481481
O	-0.904724	0.822031	0.840881
H	-1.388596	1.110431	1.621633
H	3.210899	1.063906	-0.344151
H	0.558540	2.561082	-1.312930
H	0.791436	-2.847403	-0.524609
O	1.936574	-1.424414	-0.672246
H	1.360026	-0.858822	-1.194629
O	1.591200	-0.172348	1.782672
H	2.171594	0.539258	1.453742
H	1.847276	-1.062443	0.234908
H	0.698388	0.136189	1.544979
O	0.631936	2.796646	-0.383004
H	0.054288	2.151341	0.070176
O	3.074776	1.746274	0.319776
H	2.233198	2.172537	0.049032
O	0.095627	-3.518163	-0.400556
H	-0.655485	-3.000509	-0.096815

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	F3	1.403653
B1	F4	1.416361
B1	F2	1.402655
B1	O5	1.453691
O5	H6	0.962746
H7	O18	0.961746
H8	O16	0.962102
H9	O20	0.974402
O10	H11	0.961866
O10	H14	0.980778
O12	H15	0.974067
O12	H13	0.975415
O16	H17	0.977480
O18	H19	0.981456
O20	H21	0.961454

Solvation input


CPCM Dielectric	-0.12358635Eh
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	-781.26974984	Eh
Nuclear Repulsion	649.98489178	Eh
Electronic Energy	-1431.25464161	Eh
One Electron Energy	-2392.63799677	Eh
Two Electron Energy	961.38335515	Eh
Potential Energy	-1557.83140281	Eh
Kinetic Energy	776.56165297	Eh
Virial Ratio	2.00606275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.70882	-17.55253	0.15630
y	3.11987	-0.66836	2.45151
z	2.19657	-2.48203	-0.28546
μ [Debye]			6.28591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26974984	Eh
Dispersion correction	-0.00795113	Eh
Final Single Point Energy	-781.20703735	Eh
CPCM Dielectric	-0.12358635	Eh
Nuclear Repulsion	649.98489178	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498533
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