/9H2O/9Agua-BF3/acidity/gas CONF129

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF129_orca
B	-1.792925	-1.724422	-0.086089
F	-2.207705	-0.583607	-0.805916
F	-1.909152	-1.459606	1.285454
F	-2.585195	-2.815849	-0.428329
O	-0.384998	-1.992967	-0.439778
H	-0.261066	-2.930490	-0.602575
H	0.527900	1.327650	2.090741
H	0.478379	1.310458	-1.340076
H	3.447875	0.631238	-1.265626
O	0.486964	-0.303363	-2.328884
H	-0.268132	-0.189055	-2.908121
O	3.317085	2.436657	-0.728255
H	3.269129	2.332223	0.227306
H	0.175710	-0.947967	-1.651331
H	2.379426	2.552302	-0.965624
O	0.516167	2.127827	-0.812503
H	0.787046	1.830400	0.094732
O	1.376668	1.368110	1.602826
H	1.657447	0.434778	1.478297
O	3.323188	-0.310364	-1.484101
H	2.533928	-0.324011	-2.038245
O	-2.164122	2.237803	0.109537
H	-2.417328	1.363180	-0.205769
H	-1.282810	2.372584	-0.284033
O	-1.218634	1.182269	2.537039
H	-1.430738	0.264928	2.330142
H	-1.622473	1.674539	1.795780
O	2.091586	-1.177939	0.922271
H	2.599025	-0.975289	0.113530
H	1.234654	-1.498719	0.606714

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	1.476303
B1	F3	1.401701
B1	F4	1.391414
B1	F2	1.411259
O5	H6	0.959589
H7	O18	0.979850
H8	O16	0.973578
H9	O20	0.974624
O10	H11	0.958515
O10	H14	0.985633
O12	H15	0.974126
O12	H13	0.962446
O16	H17	0.992428
O18	H19	0.982575
O20	H21	0.964465
O22	H24	0.974564
O22	H23	0.963585
O25	H26	0.964007
O25	H27	0.977180
O28	H29	0.976024
O28	H30	0.967889

Total SCF energy

	Value	Units
Total Energy	-1010.05295940	Eh
Nuclear Repulsion	1060.73782924	Eh
Electronic Energy	-2070.79078864	Eh
One Electron Energy	-3530.54277172	Eh
Two Electron Energy	1459.75198308	Eh
Potential Energy	-2014.07613601	Eh
Kinetic Energy	1004.02317661	Eh
Virial Ratio	2.00600562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.70032	-19.78128	-0.08096
y	15.23505	-16.01604	-0.78100
z	-1.67729	0.37405	-1.30324
μ [Debye]			3.86733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0529594	Eh
Dispersion correction	-0.0132115	Eh
Final Single Point Energy	-1009.95612649	Eh
Nuclear Repulsion	1060.73782924	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF129_orca
B	-1.793667	-1.722910	-0.086177
F	-2.206110	-0.580506	-0.805225
F	-1.909758	-1.459626	1.286078
F	-2.587192	-2.813702	-0.429452
O	-0.385463	-1.993102	-0.439862
H	-0.262390	-2.930033	-0.601346
H	0.527000	1.324133	2.091530
H	0.480081	1.307991	-1.339195
H	3.448708	0.633067	-1.265896
O	0.487102	-0.304655	-2.330840
H	-0.267423	-0.191249	-2.911701
O	3.315646	2.438005	-0.729039
H	3.269996	2.333931	0.226552
H	0.176717	-0.950325	-1.653419
H	2.376987	2.549795	-0.964225
O	0.514268	2.125846	-0.812274
H	0.788620	1.831499	0.095268
O	1.375558	1.367285	1.603065
H	1.658953	0.435208	1.477321
O	3.326405	-0.309092	-1.483401
H	2.536120	-0.325394	-2.035957
O	-2.164571	2.238677	0.109603
H	-2.418178	1.363549	-0.204128
H	-1.284383	2.373024	-0.285983
O	-1.218823	1.183382	2.538049
H	-1.429402	0.265220	2.334233
H	-1.624397	1.673355	1.796486
O	2.092712	-1.178361	0.920937
H	2.599473	-0.975438	0.111846
H	1.234290	-1.496271	0.606291

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	1.476867
B1	F3	1.402098
B1	F4	1.391886
B1	F2	1.411462
O5	H6	0.958678
H7	O18	0.980057
H8	O16	0.973500
H9	O20	0.974644
O10	H11	0.958941
O10	H14	0.985965
O12	H15	0.974110
O12	H13	0.962325
O16	H17	0.992745
O18	H19	0.982289
O20	H21	0.964435
O22	H24	0.974304
O22	H23	0.963635
O25	H26	0.963798
O25	H27	0.976975
O28	H29	0.976019
O28	H30	0.967965

Total SCF energy

	Value	Units
Total Energy	-1010.05290955	Eh
Nuclear Repulsion	1060.62708081	Eh
Electronic Energy	-2070.67999036	Eh
One Electron Energy	-3530.32004858	Eh
Two Electron Energy	1459.64005822	Eh
Potential Energy	-2014.07369422	Eh
Kinetic Energy	1004.02078467	Eh
Virial Ratio	2.00600797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.70670	-19.78551	-0.07881
y	15.21686	-16.00195	-0.78509
z	-1.67428	0.37511	-1.29917
μ [Debye]			3.86354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05290955	Eh
Dispersion correction	-0.01320894	Eh
Final Single Point Energy	-1009.95613094	Eh
Nuclear Repulsion	1060.62708081	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF129_orca
B	-1.793667	-1.722910	-0.086177
F	-2.206110	-0.580506	-0.805225
F	-1.909758	-1.459626	1.286078
F	-2.587192	-2.813702	-0.429452
O	-0.385463	-1.993102	-0.439862
H	-0.262390	-2.930033	-0.601346
H	0.527000	1.324133	2.091530
H	0.480081	1.307991	-1.339195
H	3.448708	0.633067	-1.265896
O	0.487102	-0.304655	-2.330840
H	-0.267423	-0.191249	-2.911701
O	3.315646	2.438005	-0.729039
H	3.269996	2.333931	0.226552
H	0.176717	-0.950325	-1.653419
H	2.376987	2.549795	-0.964225
O	0.514268	2.125846	-0.812274
H	0.788620	1.831499	0.095268
O	1.375558	1.367285	1.603065
H	1.658953	0.435208	1.477321
O	3.326405	-0.309092	-1.483401
H	2.536120	-0.325394	-2.035957
O	-2.164571	2.238677	0.109603
H	-2.418178	1.363549	-0.204128
H	-1.284383	2.373024	-0.285983
O	-1.218823	1.183382	2.538049
H	-1.429402	0.265220	2.334233
H	-1.624397	1.673355	1.796486
O	2.092712	-1.178361	0.920937
H	2.599473	-0.975438	0.111846
H	1.234290	-1.496271	0.606291

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	1.476867
B1	F3	1.402098
B1	F4	1.391886
B1	F2	1.411462
O5	H6	0.958678
H7	O18	0.980057
H8	O16	0.973500
H9	O20	0.974644
O10	H11	0.958941
O10	H14	0.985965
O12	H15	0.974110
O12	H13	0.962325
O16	H17	0.992745
O18	H19	0.982289
O20	H21	0.964435
O22	H24	0.974304
O22	H23	0.963635
O25	H26	0.963798
O25	H27	0.976975
O28	H29	0.976019
O28	H30	0.967965

Total SCF energy

	Value	Units
Total Energy	-1010.05290907	Eh
Nuclear Repulsion	1060.62708081	Eh
Electronic Energy	-2070.67998988	Eh
One Electron Energy	-3530.31996411	Eh
Two Electron Energy	1459.63997423	Eh
Potential Energy	-2014.07362614	Eh
Kinetic Energy	1004.02071707	Eh
Virial Ratio	2.00600804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	19.70670	-19.78557	-0.07887
y	15.21686	-16.00187	-0.78502
z	-1.67428	0.37507	-1.29921
μ [Debye]			3.86355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05290907	Eh
Dispersion correction	-0.01320894	Eh
Final Single Point Energy	-1009.95613046	Eh
Nuclear Repulsion	1060.62708081	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF129_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497864
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results