/9H2O/9Agua-BF3/acidity/water CONF86

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF86_orca
B	-0.766045	-1.200254	0.740002
F	-0.084155	-0.095444	1.342124
F	-0.547968	-1.168511	-0.649624
F	-0.172068	-2.364258	1.260635
O	-2.182420	-1.143625	0.963188
H	-2.400824	-1.157406	1.900479
H	2.155660	-0.109091	1.672298
H	-1.251631	3.034973	0.744808
H	2.320160	-0.151212	-1.829949
O	0.184033	2.295523	-0.277048
H	-0.408681	2.031282	-1.017274
O	2.837896	1.282459	-0.940614
H	2.993112	0.806073	-0.099659
H	0.178195	1.520313	0.301961
H	1.984795	1.726619	-0.803111
O	-2.084044	3.245968	1.205445
H	-2.415750	4.023727	0.745981
O	3.060514	-0.264531	1.381895
H	3.005216	-1.126121	0.916931
O	1.997455	-0.994617	-2.218665
H	1.065095	-1.016221	-1.977726
O	-3.425343	1.156544	-0.104983
H	-3.045762	0.345798	0.281882
H	-3.037253	1.881724	0.423736
O	-1.633260	1.446527	-2.156273
H	-2.340669	1.333340	-1.480709
H	-1.300394	0.554867	-2.298090
O	2.703931	-2.600363	-0.063126
H	2.482203	-2.103657	-0.879176
H	1.848244	-2.829005	0.314828

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	1.431129
B1	O5	1.434969
B1	F4	1.406689
B1	F3	1.406992
O5	H6	0.962499
H7	O18	0.962941
H8	O16	0.974483
H9	O20	0.983143
O10	H14	0.967593
O10	H11	0.984412
O12	H13	0.978898
O12	H15	0.971579
O16	H17	0.962312
O18	H19	0.980605
O20	H21	0.963231
O22	H24	0.977775
O22	H23	0.975221
O25	H26	0.984696
O25	H27	0.962273
O28	H30	0.962978
O28	H29	0.980723

Solvation input


CPCM Dielectric	-0.12458167Eh
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	-1010.15022821	Eh
Nuclear Repulsion	1061.45370431	Eh
Electronic Energy	-2071.60393252	Eh
One Electron Energy	-3531.40498729	Eh
Two Electron Energy	1459.80105477	Eh
Potential Energy	-2014.08026700	Eh
Kinetic Energy	1003.93003879	Eh
Virial Ratio	2.00619584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97515	-4.86554	-1.89038
y	12.68401	-11.78107	0.90293
z	-5.65770	6.61746	0.95977
μ [Debye]			5.85717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15022821	Eh
Dispersion correction	-0.01281649	Eh
Final Single Point Energy	-1010.05684953	Eh
CPCM Dielectric	-0.12458167	Eh
Nuclear Repulsion	1061.45370431	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF86_orca
B	-0.766497	-1.200823	0.741052
F	-0.083859	-0.096172	1.341664
F	-0.549242	-1.168744	-0.649302
F	-0.172376	-2.365156	1.261264
O	-2.182528	-1.144667	0.964664
H	-2.402769	-1.157108	1.901286
H	2.154597	-0.109539	1.673889
H	-1.253840	3.040833	0.740604
H	2.320750	-0.152699	-1.829444
O	0.183820	2.296917	-0.275532
H	-0.408424	2.029700	-1.014975
O	2.838677	1.280688	-0.941022
H	2.992114	0.804918	-0.099375
H	0.179283	1.523412	0.305714
H	1.986313	1.726326	-0.804254
O	-2.085489	3.249026	1.203172
H	-2.419971	4.026532	0.745667
O	3.058922	-0.264446	1.381498
H	3.002957	-1.125918	0.916516
O	1.998183	-0.996060	-2.218453
H	1.065076	-1.015134	-1.979726
O	-3.424070	1.154946	-0.104426
H	-3.043687	0.345084	0.283437
H	-3.037176	1.881021	0.423389
O	-1.632831	1.448187	-2.154761
H	-2.339792	1.332785	-1.479172
H	-1.301223	0.556461	-2.299548
O	2.707572	-2.600292	-0.064350
H	2.483838	-2.104288	-0.880427
H	1.851902	-2.834373	0.311115

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	1.430728
B1	O5	1.434678
B1	F4	1.406866
B1	F3	1.407591
O5	H6	0.962248
H7	O18	0.962960
H8	O16	0.974142
H9	O20	0.983176
O10	H14	0.967563
O10	H11	0.984344
O12	H13	0.978912
O12	H15	0.971506
O16	H17	0.962135
O18	H19	0.980548
O20	H21	0.963350
O22	H24	0.977477
O22	H23	0.975195
O25	H26	0.984648
O25	H27	0.962342
O28	H30	0.963296
O28	H29	0.980846

Solvation input


CPCM Dielectric	-0.12464510Eh
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	-1010.15012516	Eh
Nuclear Repulsion	1061.32152783	Eh
Electronic Energy	-2071.47165299	Eh
One Electron Energy	-3531.15669253	Eh
Two Electron Energy	1459.68503954	Eh
Potential Energy	-2014.08121063	Eh
Kinetic Energy	1003.93108547	Eh
Virial Ratio	2.00619469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97372	-4.86990	-1.89617
y	12.68985	-11.78581	0.90404
z	-5.66314	6.62075	0.95761
μ [Debye]			5.86807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15012516	Eh
Dispersion correction	-0.01281109	Eh
Final Single Point Energy	-1010.05682326	Eh
CPCM Dielectric	-0.1246451	Eh
Nuclear Repulsion	1061.32152783	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF86_orca
B	-0.767272	-1.202695	0.743300
F	-0.084700	-0.098419	1.342571
F	-0.550322	-1.169465	-0.648267
F	-0.172824	-2.367584	1.262741
O	-2.182733	-1.147591	0.967137
H	-2.407409	-1.157776	1.902415
H	2.150540	-0.111541	1.671122
H	-1.259681	3.049313	0.739968
H	2.320943	-0.155201	-1.829804
O	0.182692	2.301678	-0.270108
H	-0.410845	2.036078	-1.009147
O	2.839449	1.277155	-0.941749
H	2.992386	0.800888	-0.100064
H	0.179449	1.527342	0.309808
H	1.987413	1.722624	-0.803967
O	-2.093208	3.260105	1.197221
H	-2.424877	4.035909	0.735477
O	3.055513	-0.266103	1.380482
H	3.000753	-1.126931	0.913988
O	1.999007	-0.998712	-2.219378
H	1.066444	-1.017460	-1.977710
O	-3.420700	1.151503	-0.103020
H	-3.040077	0.341593	0.284713
H	-3.035476	1.877524	0.425088
O	-1.631002	1.450528	-2.152473
H	-2.338150	1.335402	-1.476899
H	-1.299898	0.558164	-2.294793
O	2.715367	-2.603317	-0.069302
H	2.490800	-2.105617	-0.884607
H	1.858613	-2.835974	0.305426

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	1.429845
B1	O5	1.434109
B1	F4	1.407179
B1	F3	1.408769
O5	H6	0.961940
H7	O18	0.962983
H8	O16	0.973797
H9	O20	0.983322
O10	H14	0.967424
O10	H11	0.984382
O12	H13	0.979109
O12	H15	0.971284
O16	H17	0.961813
O18	H19	0.980633
O20	H21	0.963550
O22	H24	0.976935
O22	H23	0.975277
O25	H26	0.984740
O25	H27	0.962392
O28	H30	0.963627
O28	H29	0.981253

Solvation input


CPCM Dielectric	-0.12472720Eh
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	-1010.15001151	Eh
Nuclear Repulsion	1060.89108915	Eh
Electronic Energy	-2071.04110067	Eh
One Electron Energy	-3530.27973229	Eh
Two Electron Energy	1459.23863162	Eh
Potential Energy	-2014.08020552	Eh
Kinetic Energy	1003.93019401	Eh
Virial Ratio	2.00619547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97846	-4.87560	-1.89715
y	12.70776	-11.79869	0.90907
z	-5.67444	6.63563	0.96118
μ [Debye]			5.87889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15001151	Eh
Dispersion correction	-0.01280292	Eh
Final Single Point Energy	-1010.05684016	Eh
CPCM Dielectric	-0.1247272	Eh
Nuclear Repulsion	1060.89108915	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF86_orca
B	-0.767272	-1.202695	0.743300
F	-0.084700	-0.098419	1.342571
F	-0.550322	-1.169465	-0.648267
F	-0.172824	-2.367584	1.262741
O	-2.182733	-1.147591	0.967137
H	-2.407409	-1.157776	1.902415
H	2.150540	-0.111541	1.671122
H	-1.259681	3.049313	0.739968
H	2.320943	-0.155201	-1.829804
O	0.182692	2.301678	-0.270108
H	-0.410845	2.036078	-1.009147
O	2.839449	1.277155	-0.941749
H	2.992386	0.800888	-0.100064
H	0.179449	1.527342	0.309808
H	1.987413	1.722624	-0.803967
O	-2.093208	3.260105	1.197221
H	-2.424877	4.035909	0.735477
O	3.055513	-0.266103	1.380482
H	3.000753	-1.126931	0.913988
O	1.999007	-0.998712	-2.219378
H	1.066444	-1.017460	-1.977710
O	-3.420700	1.151503	-0.103020
H	-3.040077	0.341593	0.284713
H	-3.035476	1.877524	0.425088
O	-1.631002	1.450528	-2.152473
H	-2.338150	1.335402	-1.476899
H	-1.299898	0.558164	-2.294793
O	2.715367	-2.603317	-0.069302
H	2.490800	-2.105617	-0.884607
H	1.858613	-2.835974	0.305426

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	1.429845
B1	O5	1.434109
B1	F4	1.407179
B1	F3	1.408769
O5	H6	0.961940
H7	O18	0.962983
H8	O16	0.973797
H9	O20	0.983322
O10	H14	0.967424
O10	H11	0.984382
O12	H13	0.979109
O12	H15	0.971284
O16	H17	0.961813
O18	H19	0.980633
O20	H21	0.963550
O22	H24	0.976935
O22	H23	0.975277
O25	H26	0.984740
O25	H27	0.962392
O28	H30	0.963627
O28	H29	0.981253

Solvation input


CPCM Dielectric	-0.12470999Eh
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	-1010.15006504	Eh
Nuclear Repulsion	1060.89108915	Eh
Electronic Energy	-2071.04115419	Eh
One Electron Energy	-3530.28103984	Eh
Two Electron Energy	1459.23988565	Eh
Potential Energy	-2014.08109266	Eh
Kinetic Energy	1003.93102762	Eh
Virial Ratio	2.00619469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97846	-4.87500	-1.89654
y	12.70776	-11.79867	0.90908
z	-5.67444	6.63609	0.96165
μ [Debye]			5.87813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.15006504	Eh
Dispersion correction	-0.01280292	Eh
Final Single Point Energy	-1010.05689368	Eh
CPCM Dielectric	-0.12470999	Eh
Nuclear Repulsion	1060.89108915	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497855
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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