/6H2O/6Agua-BF3/basicity/water CONF106

Title:	/6H2O/6Agua-BF3/basicity/water CONF106_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498173
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 CONF106_orca
B	0.804699	0.380415	-0.527721
F	2.084878	0.910364	-0.400158
F	0.882415	-0.691053	-1.494986
F	0.381558	-0.150524	0.683819
O	-0.164559	1.368478	-0.959999
H	-1.617594	1.365627	-0.574310
H	2.027140	-3.496591	-1.131937
H	3.637160	-1.650064	1.433472
H	-3.813465	4.094903	-0.103102
H	-3.129757	-1.171410	1.241378
O	2.466607	-2.643620	-0.991900
H	1.829088	-1.918984	-1.251548
O	-2.600812	1.361446	-0.278597
H	-2.848270	2.288903	0.069887
H	2.683121	-2.520468	0.077437
H	-2.687079	0.678733	0.477467
O	-3.218953	3.698710	0.543463
H	-3.746118	3.636897	1.348490
O	2.946569	-2.323435	1.363565
H	2.162634	-1.915969	1.756043
O	-2.725863	-0.370419	1.594069
H	-1.799581	-0.607428	1.729349
H	-0.023012	1.704758	-1.848372

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	1.391394
B1	F3	1.445574
B1	F4	1.388803
B1	O5	1.450032
O5	H23	0.960378
H6	O13	1.026733
H7	O11	0.969691
H8	O19	0.967074
H9	O17	0.963566
H10	O21	0.963902
O11	H15	1.097965
O11	H12	0.999472
O13	H16	1.022336
O13	H14	1.021202
H15	O19	1.327536
O17	H18	0.964257
O19	H20	0.966758
O21	H22	0.965646

Solvation input


CPCM Dielectric	-0.15089713Eh
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	-782.16043909	Eh
Nuclear Repulsion	651.94540825	Eh
Electronic Energy	-1434.10584734	Eh
One Electron Energy	-2369.91603828	Eh
Two Electron Energy	935.81019094	Eh
Potential Energy	-1559.41079356	Eh
Kinetic Energy	777.25035447	Eh
Virial Ratio	2.00631725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.23552	8.99151	-2.24400
y	-1.03234	-0.79625	-1.82859
z	4.81916	-3.94711	0.87205
μ [Debye]			7.68437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16043909	Eh
Dispersion correction	-0.00743111	Eh
Final Single Point Energy	-782.09863211	Eh
CPCM Dielectric	-0.15089713	Eh
Nuclear Repulsion	651.94540825	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.802853	0.387158	-0.530402
F	2.083749	0.918427	-0.404951
F	0.882137	-0.687545	-1.493644
F	0.383231	-0.140115	0.687369
O	-0.167194	1.371194	-0.963614
H	-1.619153	1.365048	-0.577260
H	2.013344	-3.492373	-1.131121
H	3.641970	-1.659248	1.439219
H	-3.810997	4.091757	-0.101239
H	-3.128798	-1.173056	1.240421
O	2.463258	-2.644346	-0.992524
H	1.832517	-1.915179	-1.249747
O	-2.602456	1.358767	-0.280159
H	-2.849731	2.286567	0.068611
H	2.682630	-2.521961	0.076495
H	-2.685164	0.677538	0.477976
O	-3.214341	3.695422	0.544344
H	-3.740354	3.628166	1.349607
O	2.945060	-2.326540	1.367028
H	2.164201	-1.915332	1.763367
O	-2.724648	-0.371713	1.593159
H	-1.798791	-0.607536	1.728175
H	-0.022509	1.704212	-1.855340

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	1.392365
B1	F3	1.445375
B1	F4	1.391785
B1	O5	1.448099
O5	H23	0.962814
H6	O13	1.027226
H7	O11	0.969939
H8	O19	0.967561
H9	O17	0.964291
H10	O21	0.964319
O11	H12	0.997839
O11	H15	1.098137
O13	H16	1.022586
O13	H14	1.021567
H15	O19	1.331366
O17	H18	0.964190
O19	H20	0.967428
O21	H22	0.964911

Solvation input


CPCM Dielectric	-0.15113438Eh
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	-782.16053774	Eh
Nuclear Repulsion	651.76975539	Eh
Electronic Energy	-1433.93029313	Eh
One Electron Energy	-2369.58157446	Eh
Two Electron Energy	935.65128133	Eh
Potential Energy	-1559.39628261	Eh
Kinetic Energy	777.23574487	Eh
Virial Ratio	2.00633629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.22671	8.98481	-2.24189
y	-1.09359	-0.75123	-1.84482
z	4.82864	-3.95970	0.86894
μ [Debye]			7.70316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16053774	Eh
Dispersion correction	-0.00742618	Eh
Final Single Point Energy	-782.09875174	Eh
CPCM Dielectric	-0.15113438	Eh
Nuclear Repulsion	651.76975539	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.800428	0.400282	-0.535452
F	2.082054	0.933673	-0.411858
F	0.881336	-0.677891	-1.493477
F	0.384399	-0.123752	0.689443
O	-0.171204	1.378222	-0.970257
H	-1.622029	1.360659	-0.584648
H	1.999433	-3.486766	-1.130772
H	3.647638	-1.671272	1.443779
H	-3.804605	4.085137	-0.097121
H	-3.126240	-1.174602	1.242439
O	2.456581	-2.642780	-0.989224
H	1.829347	-1.911427	-1.243060
O	-2.605132	1.353911	-0.285473
H	-2.847504	2.281933	0.068166
H	2.672096	-2.524155	0.079752
H	-2.685933	0.670781	0.471772
O	-3.206181	3.688062	0.546996
H	-3.730675	3.615236	1.352737
O	2.945553	-2.333453	1.373340
H	2.169183	-1.919428	1.776080
O	-2.720548	-0.372163	1.591484
H	-1.794781	-0.607100	1.725861
H	-0.022393	1.706292	-1.864811

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	1.393681
B1	F3	1.444581
B1	F4	1.395729
B1	O5	1.445507
O5	H23	0.964366
H6	O13	1.027639
H7	O11	0.970223
H8	O19	0.967661
H9	O17	0.964711
H10	O21	0.964534
O11	H12	0.996360
O11	H15	1.096918
O13	H16	1.023042
O13	H14	1.022267
H15	O19	1.335858
O17	H18	0.964166
O19	H20	0.967660
O21	H22	0.964519

Solvation input


CPCM Dielectric	-0.15163928Eh
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	-782.16054943	Eh
Nuclear Repulsion	651.60108393	Eh
Electronic Energy	-1433.76163335	Eh
One Electron Energy	-2369.26052833	Eh
Two Electron Energy	935.49889498	Eh
Potential Energy	-1559.38811787	Eh
Kinetic Energy	777.22756844	Eh
Virial Ratio	2.00634689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.21674	8.97236	-2.24438
y	-1.21748	-0.67027	-1.88775
z	4.85471	-3.98710	0.86761
μ [Debye]			7.77374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16054943	Eh
Dispersion correction	-0.0074196	Eh
Final Single Point Energy	-782.09878862	Eh
CPCM Dielectric	-0.15163928	Eh
Nuclear Repulsion	651.60108393	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.798716	0.413019	-0.539341
F	2.080265	0.949000	-0.418673
F	0.879845	-0.668684	-1.491823
F	0.385886	-0.107697	0.690494
O	-0.174664	1.386213	-0.976396
H	-1.625121	1.360185	-0.591514
H	1.980349	-3.482230	-1.123764
H	3.650709	-1.684191	1.451492
H	-3.797720	4.079701	-0.092049
H	-3.121127	-1.177758	1.242087
O	2.448564	-2.643435	-0.985535
H	1.827117	-1.906330	-1.235893
O	-2.607755	1.347070	-0.290718
H	-2.851998	2.275233	0.063145
H	2.673556	-2.526893	0.079944
H	-2.682379	0.666412	0.469800
O	-3.197769	3.679540	0.548622
H	-3.719188	3.604405	1.356180
O	2.943080	-2.339998	1.378607
H	2.169394	-1.920518	1.780384
O	-2.715492	-0.374800	1.589732
H	-1.789135	-0.608256	1.723184
H	-0.024289	1.709504	-1.872348

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	1.394347
B1	F3	1.443567
B1	F4	1.397880
B1	O5	1.444158
O5	H23	0.964292
H6	O13	1.027726
H7	O11	0.970520
H8	O19	0.967540
H9	O17	0.964639
H10	O21	0.964437
O11	H12	0.996092
O11	H15	1.095194
O13	H16	1.023353
O13	H14	1.022918
H15	O19	1.339440
O17	H18	0.964196
O19	H20	0.967460
O21	H22	0.964598

Solvation input


CPCM Dielectric	-0.15202736Eh
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	-782.16055684	Eh
Nuclear Repulsion	651.55806358	Eh
Electronic Energy	-1433.71862042	Eh
One Electron Energy	-2369.18115791	Eh
Two Electron Energy	935.46253749	Eh
Potential Energy	-1559.38837847	Eh
Kinetic Energy	777.22782163	Eh
Virial Ratio	2.00634658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20289	8.96250	-2.24039
y	-1.32830	-0.58648	-1.91479
z	4.87868	-4.00666	0.87203
μ [Debye]			7.81213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16055684	Eh
Dispersion correction	-0.00741556	Eh
Final Single Point Energy	-782.09880141	Eh
CPCM Dielectric	-0.15202736	Eh
Nuclear Repulsion	651.55806358	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.798312	0.423237	-0.542364
F	2.078944	0.962099	-0.424885
F	0.879209	-0.661397	-1.490291
F	0.388160	-0.094219	0.690103
O	-0.176839	1.393625	-0.981606
H	-1.628037	1.356324	-0.599193
H	1.964658	-3.477967	-1.118866
H	3.653458	-1.695159	1.455069
H	-3.793165	4.074227	-0.086996
H	-3.115325	-1.180983	1.243460
O	2.440942	-2.643738	-0.980070
H	1.827594	-1.900590	-1.233702
O	-2.609675	1.342099	-0.296017
H	-2.849761	2.270699	0.061063
H	2.663653	-2.529300	0.084075
H	-2.681510	0.661374	0.464935
O	-3.191708	3.672453	0.551012
H	-3.711196	3.594825	1.359602
O	2.940956	-2.345678	1.383938
H	2.171577	-1.920654	1.787843
O	-2.709613	-0.376633	1.587526
H	-1.782437	-0.608665	1.719201
H	-0.027334	1.713602	-1.878297

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	1.394343
B1	F3	1.442755
B1	F4	1.398199
B1	O5	1.444128
O5	H23	0.963738
H6	O13	1.027488
H7	O11	0.970592
H8	O19	0.967416
H9	O17	0.964483
H10	O21	0.964346
O11	H12	0.996390
O11	H15	1.093207
O13	H16	1.023521
O13	H14	1.023448
O17	H18	0.964216
O19	H20	0.967331
O21	H22	0.964797

Solvation input


CPCM Dielectric	-0.15232642Eh
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	-782.16056904	Eh
Nuclear Repulsion	651.58650880	Eh
Electronic Energy	-1433.74707784	Eh
One Electron Energy	-2369.23581801	Eh
Two Electron Energy	935.48874017	Eh
Potential Energy	-1559.39160514	Eh
Kinetic Energy	777.23103610	Eh
Virial Ratio	2.00634243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19970	8.95883	-2.24087
y	-1.42301	-0.52010	-1.94311
z	4.89839	-4.02431	0.87407
μ [Debye]			7.85954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16056904	Eh
Dispersion correction	-0.007413	Eh
Final Single Point Energy	-782.09881633	Eh
CPCM Dielectric	-0.15232642	Eh
Nuclear Repulsion	651.5865088	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.799283	0.445015	-0.548046
F	2.077614	0.989569	-0.437370
F	0.879634	-0.644964	-1.487677
F	0.393746	-0.065411	0.687999
O	-0.179833	1.410538	-0.992382
H	-1.633023	1.352469	-0.614308
H	1.934244	-3.471476	-1.106431
H	3.657997	-1.718278	1.465529
H	-3.784675	4.065019	-0.074575
H	-3.100117	-1.189036	1.246527
O	2.421352	-2.643594	-0.969237
H	1.816643	-1.892889	-1.222432
O	-2.613171	1.330955	-0.308457
H	-2.850633	2.258622	0.055445
H	2.648711	-2.534150	0.090674
H	-2.678270	0.648601	0.451922
O	-3.179850	3.656580	0.555798
H	-3.693367	3.575897	1.367974
O	2.934890	-2.356877	1.394522
H	2.173398	-1.919195	1.799685
O	-2.694168	-0.381269	1.582055
H	-1.765313	-0.610324	1.709235
H	-0.034195	1.723990	-1.891093

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	1.393886
B1	F3	1.441325
B1	F4	1.397427
B1	O5	1.445108
O5	H23	0.962883
H6	O13	1.026985
H7	O11	0.970302
H8	O19	0.967334
H9	O17	0.964368
H10	O21	0.964293
O11	H12	0.996664
O11	H15	1.089533
O13	H16	1.023729
O13	H14	1.024392
O17	H18	0.964282
O19	H20	0.967260
O21	H22	0.965097

Solvation input


CPCM Dielectric	-0.15298088Eh
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	-782.16058651	Eh
Nuclear Repulsion	651.73566667	Eh
Electronic Energy	-1433.89625319	Eh
One Electron Energy	-2369.53096163	Eh
Two Electron Energy	935.63470844	Eh
Potential Energy	-1559.39768058	Eh
Kinetic Energy	777.23709407	Eh
Virial Ratio	2.00633461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20661	8.96031	-2.24631
y	-1.62762	-0.37843	-2.00606
z	4.94773	-4.05493	0.89280
μ [Debye]			7.98434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16058651	Eh
Dispersion correction	-0.00740881	Eh
Final Single Point Energy	-782.09882503	Eh
CPCM Dielectric	-0.15298088	Eh
Nuclear Repulsion	651.73566667	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF106_orca
B	0.799283	0.445015	-0.548046
F	2.077614	0.989569	-0.437370
F	0.879634	-0.644964	-1.487677
F	0.393746	-0.065411	0.687999
O	-0.179833	1.410538	-0.992382
H	-1.633023	1.352469	-0.614308
H	1.934244	-3.471476	-1.106431
H	3.657997	-1.718278	1.465529
H	-3.784675	4.065019	-0.074575
H	-3.100117	-1.189036	1.246527
O	2.421352	-2.643594	-0.969237
H	1.816643	-1.892889	-1.222432
O	-2.613171	1.330955	-0.308457
H	-2.850633	2.258622	0.055445
H	2.648711	-2.534150	0.090674
H	-2.678270	0.648601	0.451922
O	-3.179850	3.656580	0.555798
H	-3.693367	3.575897	1.367974
O	2.934890	-2.356877	1.394522
H	2.173398	-1.919195	1.799685
O	-2.694168	-0.381269	1.582055
H	-1.765313	-0.610324	1.709235
H	-0.034195	1.723990	-1.891093

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	1.393886
B1	F3	1.441325
B1	F4	1.397427
B1	O5	1.445108
O5	H23	0.962883
H6	O13	1.026985
H7	O11	0.970302
H8	O19	0.967334
H9	O17	0.964368
H10	O21	0.964293
O11	H12	0.996664
O11	H15	1.089533
O13	H16	1.023729
O13	H14	1.024392
O17	H18	0.964282
O19	H20	0.967260
O21	H22	0.965097

Solvation input


CPCM Dielectric	-0.15298058Eh
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	-782.16058770	Eh
Nuclear Repulsion	651.73566667	Eh
Electronic Energy	-1433.89625438	Eh
One Electron Energy	-2369.53111890	Eh
Two Electron Energy	935.63486452	Eh
Potential Energy	-1559.39784926	Eh
Kinetic Energy	777.23726155	Eh
Virial Ratio	2.00633439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20661	8.96017	-2.24645
y	-1.62762	-0.37850	-2.00612
z	4.94773	-4.05495	0.89278
μ [Debye]			7.98469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1605877	Eh
Dispersion correction	-0.00740881	Eh
Final Single Point Energy	-782.09882622	Eh
CPCM Dielectric	-0.15298058	Eh
Nuclear Repulsion	651.73566667	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