/6H2O/6Agua-BF3/basicity/water CONF29

Title:	/6H2O/6Agua-BF3/basicity/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498242
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.269779	-0.256512	-0.808666
F	0.137863	-1.213794	0.119791
F	-0.901788	0.803643	-0.159893
F	0.877783	0.244545	-1.479358
O	-1.147553	-0.921253	-1.773831
H	-2.246430	-1.547241	-1.228835
H	2.205888	0.819204	-0.562002
H	1.913209	-1.024127	1.784401
H	3.334919	3.463976	1.678128
H	-3.139695	0.058080	1.281400
O	2.960542	1.031535	0.031574
H	2.857410	1.998069	0.397562
O	-3.086519	-2.038340	-0.776561
H	-3.393463	-1.474326	0.041315
H	2.920053	0.352942	0.815650
H	-2.784701	-2.895160	-0.441584
O	2.741068	3.367491	0.925857
H	3.072361	3.990980	0.264271
O	2.795106	-0.646749	1.896610
H	3.399617	-1.371689	1.697931
O	-3.793915	-0.645223	1.188103
H	-4.614114	-0.191826	0.960632
H	-1.449541	-0.346170	-2.488200

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	1.394487
B1	F3	1.394371
B1	O5	1.464210
B1	F4	1.420487
O5	H23	0.965526
H6	O13	1.073070
H7	O11	0.983321
H8	O19	0.965788
H9	O17	0.963265
H10	O21	0.965061
O11	H12	1.038639
O11	H15	1.037739
O13	H16	0.968217
O13	H14	1.039831
O17	H18	0.967569
O19	H20	0.964596
O21	H22	0.964385

Solvation input


CPCM Dielectric	-0.14354926Eh
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	-782.16263940	Eh
Nuclear Repulsion	653.37339093	Eh
Electronic Energy	-1435.53603032	Eh
One Electron Energy	-2372.84640637	Eh
Two Electron Energy	937.31037605	Eh
Potential Energy	-1559.40227573	Eh
Kinetic Energy	777.23963633	Eh
Virial Ratio	2.00633396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.61546	-1.29226	0.32320
y	2.15364	-1.31550	0.83814
z	6.45244	-5.24843	1.20401
μ [Debye]			3.81827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1626394	Eh
Dispersion correction	-0.00743096	Eh
Final Single Point Energy	-782.10092041	Eh
CPCM Dielectric	-0.14354926	Eh
Nuclear Repulsion	653.37339093	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.269646	-0.250870	-0.798681
F	0.142453	-1.204801	0.130683
F	-0.907205	0.806388	-0.149211
F	0.873161	0.258443	-1.474284
O	-1.145849	-0.917602	-1.763781
H	-2.240278	-1.559162	-1.227060
H	2.210109	0.820455	-0.565191
H	1.915050	-1.026721	1.779047
H	3.333478	3.461336	1.673080
H	-3.135699	0.054486	1.271631
O	2.964332	1.032235	0.029708
H	2.853493	1.996491	0.399694
O	-3.088961	-2.042194	-0.780285
H	-3.393446	-1.475758	0.036705
H	2.924028	0.349527	0.810790
H	-2.796261	-2.902814	-0.444956
O	2.735369	3.366586	0.921915
H	3.071910	3.982736	0.259452
O	2.795644	-0.647116	1.893354
H	3.401668	-1.372924	1.700731
O	-3.795085	-0.644931	1.182377
H	-4.612731	-0.185499	0.954947
H	-1.447203	-0.340229	-2.476380

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	1.394105
B1	F3	1.395022
B1	O5	1.464132
B1	F4	1.421917
O5	H23	0.965387
H6	O13	1.073867
H7	O11	0.983671
H8	O19	0.965718
H9	O17	0.964863
H10	O21	0.965371
O11	H12	1.038732
O11	H15	1.038173
O13	H16	0.968909
O13	H14	1.039728
O17	H18	0.965276
O19	H20	0.964969
O21	H22	0.965063

Solvation input


CPCM Dielectric	-0.14350430Eh
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	-782.16283808	Eh
Nuclear Repulsion	653.51806403	Eh
Electronic Energy	-1435.68090211	Eh
One Electron Energy	-2373.12364365	Eh
Two Electron Energy	937.44274153	Eh
Potential Energy	-1559.39550209	Eh
Kinetic Energy	777.23266401	Eh
Virial Ratio	2.00634324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.63565	-1.29509	0.34056
y	2.07155	-1.28173	0.78982
z	6.37136	-5.19022	1.18114
μ [Debye]			3.71388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16283808	Eh
Dispersion correction	-0.00743725	Eh
Final Single Point Energy	-782.10103603	Eh
CPCM Dielectric	-0.1435043	Eh
Nuclear Repulsion	653.51806403	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.269140	-0.241229	-0.781043
F	0.152012	-1.189267	0.149100
F	-0.912110	0.813249	-0.129841
F	0.866705	0.279004	-1.464521
O	-1.142476	-0.913598	-1.744757
H	-2.237405	-1.561878	-1.218611
H	2.215111	0.818193	-0.567196
H	1.919790	-1.031344	1.772762
H	3.329811	3.454531	1.664404
H	-3.132744	0.048671	1.253611
O	2.971761	1.028270	0.025896
H	2.858528	1.995791	0.387741
O	-3.092370	-2.049356	-0.786729
H	-3.401937	-1.483568	0.028473
H	2.923760	0.351345	0.812339
H	-2.804292	-2.912306	-0.451626
O	2.726921	3.360376	0.915160
H	3.064309	3.974377	0.253767
O	2.799424	-0.650139	1.889226
H	3.406075	-1.376202	1.698192
O	-3.799319	-0.645429	1.171222
H	-4.612728	-0.177750	0.942705
H	-1.441336	-0.333662	-2.456007

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	1.393309
B1	F3	1.396209
B1	O5	1.464084
B1	F4	1.424054
O5	H23	0.965153
H6	O13	1.074766
H7	O11	0.984078
H8	O19	0.965731
H9	O17	0.966286
H10	O21	0.965860
O11	H12	1.039159
O11	H15	1.038761
O13	H16	0.969518
O13	H14	1.039472
O17	H18	0.963467
O19	H20	0.965239
O21	H22	0.965701

Solvation input


CPCM Dielectric	-0.14353442Eh
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	-782.16306116	Eh
Nuclear Repulsion	653.81452947	Eh
Electronic Energy	-1435.97759063	Eh
One Electron Energy	-2373.69154776	Eh
Two Electron Energy	937.71395713	Eh
Potential Energy	-1559.39235084	Eh
Kinetic Energy	777.22928968	Eh
Virial Ratio	2.00634790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64204	-1.29658	0.34546
y	1.96029	-1.21005	0.75024
z	6.22403	-5.09049	1.13354
μ [Debye]			3.56498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16306116	Eh
Dispersion correction	-0.00744937	Eh
Final Single Point Energy	-782.10109639	Eh
CPCM Dielectric	-0.14353442	Eh
Nuclear Repulsion	653.81452947	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.268150	-0.223125	-0.748833
F	0.175196	-1.163280	0.177291
F	-0.920648	0.823255	-0.090350
F	0.853499	0.319575	-1.445148
O	-1.136176	-0.906280	-1.709464
H	-2.232445	-1.564917	-1.203254
H	2.219447	0.818255	-0.569272
H	1.928240	-1.035995	1.759218
H	3.320322	3.449718	1.647295
H	-3.130443	0.037696	1.224120
O	2.983673	1.023251	0.016933
H	2.857520	1.985984	0.390365
O	-3.097871	-2.060711	-0.798509
H	-3.417241	-1.498185	0.014671
H	2.943474	0.336328	0.796408
H	-2.819813	-2.928328	-0.465776
O	2.712158	3.352290	0.901710
H	3.053673	3.957823	0.235063
O	2.806244	-0.652212	1.880848
H	3.414392	-1.380727	1.702875
O	-3.809771	-0.645821	1.150521
H	-4.613602	-0.163533	0.916061
H	-1.433276	-0.322948	-2.418548

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	1.392176
B1	F3	1.397950
B1	O5	1.463893
B1	F4	1.427401
O5	H23	0.965062
H6	O13	1.076379
H7	O11	0.984734
H8	O19	0.965906
H9	O17	0.967085
H10	O21	0.966488
O11	H12	1.040298
O11	H15	1.039741
O13	H16	0.969942
O13	H14	1.039083
O17	H18	0.963183
O19	H20	0.965532
O21	H22	0.966291

Solvation input


CPCM Dielectric	-0.14355112Eh
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	-782.16339328	Eh
Nuclear Repulsion	654.36777424	Eh
Electronic Energy	-1436.53116752	Eh
One Electron Energy	-2374.75539398	Eh
Two Electron Energy	938.22422646	Eh
Potential Energy	-1559.38443961	Eh
Kinetic Energy	777.22104633	Eh
Virial Ratio	2.00635900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64542	-1.29332	0.35210
y	1.74262	-1.08940	0.65322
z	5.96060	-4.90540	1.05520
μ [Debye]			3.27893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16339328	Eh
Dispersion correction	-0.00747066	Eh
Final Single Point Energy	-782.10109581	Eh
CPCM Dielectric	-0.14355112	Eh
Nuclear Repulsion	654.36777424	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.268525	-0.217632	-0.738795
F	0.182821	-1.159068	0.182145
F	-0.924414	0.823305	-0.075856
F	0.849141	0.332849	-1.434762
O	-1.134733	-0.902680	-1.699350
H	-2.229318	-1.569537	-1.202039
H	2.221698	0.814367	-0.569411
H	1.933391	-1.039911	1.754257
H	3.315408	3.451423	1.643165
H	-3.134479	0.037230	1.218340
O	2.986796	1.019196	0.015829
H	2.862557	1.983843	0.385355
O	-3.097960	-2.062033	-0.801335
H	-3.419137	-1.499468	0.010881
H	2.943969	0.336557	0.798786
H	-2.825397	-2.930903	-0.468676
O	2.710436	3.349454	0.897033
H	3.049077	3.956743	0.228308
O	2.810946	-0.656053	1.879497
H	3.420435	-1.382745	1.700748
O	-3.814714	-0.644479	1.144135
H	-4.616147	-0.161732	0.905134
H	-1.433433	-0.320598	-2.409180

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	1.392173
B1	F3	1.397579
B1	O5	1.463651
B1	F4	1.427087
O5	H23	0.965350
H6	O13	1.075944
H7	O11	0.984802
H8	O19	0.965989
H9	O17	0.965972
H10	O21	0.965895
O11	H12	1.040446
O11	H15	1.039640
O13	H16	0.969478
O13	H14	1.038908
O17	H18	0.964713
O19	H20	0.965147
O21	H22	0.965640

Solvation input


CPCM Dielectric	-0.14338263Eh
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	-782.16349909	Eh
Nuclear Repulsion	654.58450397	Eh
Electronic Energy	-1436.74800306	Eh
One Electron Energy	-2375.18148149	Eh
Two Electron Energy	938.43347843	Eh
Potential Energy	-1559.38818992	Eh
Kinetic Energy	777.22469082	Eh
Virial Ratio	2.00635442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64344	-1.29994	0.34351
y	1.69420	-1.05361	0.64059
z	5.86718	-4.84951	1.01767
μ [Debye]			3.17877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16349909	Eh
Dispersion correction	-0.00747514	Eh
Final Single Point Energy	-782.1011198	Eh
CPCM Dielectric	-0.14338263	Eh
Nuclear Repulsion	654.58450397	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.269338	-0.208930	-0.722958
F	0.190256	-1.150994	0.193746
F	-0.930724	0.825012	-0.056982
F	0.843585	0.351211	-1.416322
O	-1.131528	-0.897538	-1.683994
H	-2.227434	-1.567874	-1.197673
H	2.221326	0.810115	-0.567586
H	1.944038	-1.045828	1.746744
H	3.309640	3.457144	1.636216
H	-3.144264	0.034975	1.208957
O	2.990729	1.014276	0.012683
H	2.868208	1.978493	0.383845
O	-3.096923	-2.063483	-0.805333
H	-3.426931	-1.502590	0.004232
H	2.953201	0.331656	0.795803
H	-2.826387	-2.931731	-0.471866
O	2.708510	3.346169	0.889795
H	3.040559	3.954275	0.216434
O	2.821430	-0.662710	1.875836
H	3.432315	-1.388236	1.698992
O	-3.826346	-0.643961	1.133935
H	-4.624462	-0.160928	0.887632
H	-1.431005	-0.320371	-2.397937

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	1.392500
B1	F3	1.396421
B1	O5	1.463264
B1	F4	1.425871
O5	H23	0.965672
H6	O13	1.074974
H7	O11	0.985076
H8	O19	0.966054
H9	O17	0.964789
H10	O21	0.965307
O11	H12	1.040426
O11	H15	1.039546
O13	H16	0.968630
O13	H14	1.038702
O17	H18	0.966160
O19	H20	0.964802
O21	H22	0.964871

Solvation input


CPCM Dielectric	-0.14313922Eh
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	-782.16364031	Eh
Nuclear Repulsion	654.88734175	Eh
Electronic Energy	-1437.05098206	Eh
One Electron Energy	-2375.77730266	Eh
Two Electron Energy	938.72632060	Eh
Potential Energy	-1559.39672500	Eh
Kinetic Energy	777.23308469	Eh
Virial Ratio	2.00634373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64896	-1.31519	0.33377
y	1.61548	-0.99682	0.61866
z	5.71938	-4.75694	0.96244
μ [Debye]			3.02938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16364031	Eh
Dispersion correction	-0.00748077	Eh
Final Single Point Energy	-782.10112883	Eh
CPCM Dielectric	-0.14313922	Eh
Nuclear Repulsion	654.88734175	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF29_orca
B	-0.269338	-0.208930	-0.722958
F	0.190256	-1.150994	0.193746
F	-0.930724	0.825012	-0.056982
F	0.843585	0.351211	-1.416322
O	-1.131528	-0.897538	-1.683994
H	-2.227434	-1.567874	-1.197673
H	2.221326	0.810115	-0.567586
H	1.944038	-1.045828	1.746744
H	3.309640	3.457144	1.636216
H	-3.144264	0.034975	1.208957
O	2.990729	1.014276	0.012683
H	2.868208	1.978493	0.383845
O	-3.096923	-2.063483	-0.805333
H	-3.426931	-1.502590	0.004232
H	2.953201	0.331656	0.795803
H	-2.826387	-2.931731	-0.471866
O	2.708510	3.346169	0.889795
H	3.040559	3.954275	0.216434
O	2.821430	-0.662710	1.875836
H	3.432315	-1.388236	1.698992
O	-3.826346	-0.643961	1.133935
H	-4.624462	-0.160928	0.887632
H	-1.431005	-0.320371	-2.397937

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	1.392500
B1	F3	1.396421
B1	O5	1.463264
B1	F4	1.425871
O5	H23	0.965672
H6	O13	1.074974
H7	O11	0.985076
H8	O19	0.966054
H9	O17	0.964789
H10	O21	0.965307
O11	H12	1.040426
O11	H15	1.039546
O13	H16	0.968630
O13	H14	1.038702
O17	H18	0.966160
O19	H20	0.964802
O21	H22	0.964871

Solvation input


CPCM Dielectric	-0.14313999Eh
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	-782.16367534	Eh
Nuclear Repulsion	654.88734175	Eh
Electronic Energy	-1437.05101710	Eh
One Electron Energy	-2375.77899926	Eh
Two Electron Energy	938.72798217	Eh
Potential Energy	-1559.39901159	Eh
Kinetic Energy	777.23533624	Eh
Virial Ratio	2.00634086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.64896	-1.31520	0.33376
y	1.61548	-0.99690	0.61858
z	5.71938	-4.75687	0.96251
μ [Debye]			3.02939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16367534	Eh
Dispersion correction	-0.00748077	Eh
Final Single Point Energy	-782.10116386	Eh
CPCM Dielectric	-0.14313999	Eh
Nuclear Repulsion	654.88734175	Eh

Report data

This HTML file

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

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