/6H2O/6Agua-BF3/basicity/gas CONF38

Title:	/6H2O/6Agua-BF3/basicity/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498420
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/gas CONF38_orca
B	-0.046812	-0.381785	-0.289550
F	-0.816151	-1.161648	0.543593
F	-0.842282	0.075491	-1.367268
F	0.527989	0.685406	0.372278
O	1.075592	-1.201516	-0.863905
H	-2.267697	0.817467	-0.916835
H	2.144768	-0.840317	-0.851942
H	5.803680	-2.074305	0.396566
H	-1.643579	3.795072	0.880879
H	-3.102764	-1.207814	1.347198
O	3.351832	-0.469604	-0.846537
H	3.455154	0.472728	-0.679547
O	-2.956843	1.243533	-0.349521
H	-2.471124	1.947981	0.225577
H	3.962647	-0.963648	-0.229697
H	-3.363576	0.506328	0.256481
O	-1.659675	2.853118	1.075499
H	-0.746494	2.555847	1.158803
O	4.993865	-1.697809	0.750198
H	4.719919	-2.260992	1.478121
O	-3.814931	-0.615859	1.081528
H	-4.404887	-0.502830	1.832087
H	0.859284	-1.725752	-1.643548

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	F4	1.381054
B1	O5	1.503873
B1	F2	1.376298
B1	F3	1.415397
O5	H23	0.964083
O5	H7	1.128603
H6	O13	0.989090
H7	O11	1.262720
H8	O19	0.960523
H9	O17	0.961984
H10	O21	0.963417
O11	H15	0.998832
O11	H12	0.962575
O13	H16	1.037372
O13	H14	1.030974
O17	H18	0.963955
O19	H20	0.960257
O21	H22	0.961334

Total SCF energy

	Value	Units
Total Energy	-782.04723038	Eh
Nuclear Repulsion	654.40676855	Eh
Electronic Energy	-1436.45399893	Eh
One Electron Energy	-2374.55182166	Eh
Two Electron Energy	938.09782274	Eh
Potential Energy	-1559.38055550	Eh
Kinetic Energy	777.33332513	Eh
Virial Ratio	2.00606420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.01779	-2.73684	1.28095
y	1.61547	-1.51764	0.09783
z	3.44890	-2.46241	0.98649
μ [Debye]			4.11706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04723038	Eh
Dispersion correction	-0.00745295	Eh
Final Single Point Energy	-781.98362449	Eh
Nuclear Repulsion	654.40676855	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.048343	-0.384538	-0.287189
F	-0.816895	-1.166460	0.544684
F	-0.845748	0.072321	-1.363730
F	0.527347	0.682400	0.374767
O	1.076117	-1.202770	-0.863759
H	-2.268909	0.816101	-0.917276
H	2.145162	-0.841713	-0.851167
H	5.804214	-2.073628	0.395094
H	-1.640236	3.794293	0.882579
H	-3.103581	-1.206970	1.343692
O	3.352129	-0.468911	-0.847060
H	3.452842	0.473764	-0.679998
O	-2.957017	1.245612	-0.351014
H	-2.470011	1.951032	0.221612
H	3.963399	-0.961469	-0.229108
H	-3.362628	0.510817	0.258242
O	-1.659019	2.852459	1.076565
H	-0.746314	2.553517	1.159695
O	4.995474	-1.695344	0.749435
H	4.720815	-2.258212	1.477372
O	-3.815451	-0.614050	1.079572
H	-4.404875	-0.502142	1.830642
H	0.859415	-1.726998	-1.643181

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	F4	1.381290
B1	O5	1.505439
B1	F2	1.376258
B1	F3	1.415456
O5	H23	0.963988
O5	H7	1.128440
H6	O13	0.989255
H7	O11	1.263237
H8	O19	0.960581
H9	O17	0.961787
H10	O21	0.963365
O11	H15	0.999064
O11	H12	0.962647
O13	H16	1.037129
O13	H14	1.030870
O17	H18	0.964006
O19	H20	0.960287
O21	H22	0.961275

Total SCF energy

	Value	Units
Total Energy	-782.04722451	Eh
Nuclear Repulsion	654.33854681	Eh
Electronic Energy	-1436.38577131	Eh
One Electron Energy	-2374.40788478	Eh
Two Electron Energy	938.02211346	Eh
Potential Energy	-1559.37842288	Eh
Kinetic Energy	777.33119837	Eh
Virial Ratio	2.00606695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.03048	-2.74852	1.28197
y	1.64321	-1.54033	0.10288
z	3.43003	-2.44633	0.98370
μ [Debye]			4.11558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04722451	Eh
Dispersion correction	-0.00745276	Eh
Final Single Point Energy	-781.98363451	Eh
Nuclear Repulsion	654.33854681	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.053420	-0.396184	-0.276415
F	-0.817468	-1.185353	0.552113
F	-0.857492	0.059510	-1.348630
F	0.524542	0.670103	0.385567
O	1.077332	-1.208426	-0.862366
H	-2.267837	0.818449	-0.917787
H	2.144917	-0.845920	-0.851345
H	5.806265	-2.068665	0.389342
H	-1.625265	3.791511	0.886614
H	-3.105285	-1.201607	1.330161
O	3.351812	-0.465750	-0.848563
H	3.444015	0.477622	-0.679298
O	-2.957640	1.255059	-0.357824
H	-2.471867	1.955405	0.221314
H	3.966793	-0.955112	-0.230620
H	-3.369385	0.521317	0.247434
O	-1.653672	2.850015	1.079766
H	-0.742979	2.544309	1.162281
O	5.000934	-1.685003	0.746170
H	4.724828	-2.246561	1.474645
O	-3.816932	-0.605835	1.072126
H	-4.402784	-0.496180	1.826173
H	0.858379	-1.733526	-1.640346

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	F4	1.381748
B1	O5	1.510522
B1	F2	1.375869
B1	F3	1.415568
O5	H23	0.963807
O5	H7	1.127506
H6	O13	0.989957
H7	O11	1.265359
H8	O19	0.960771
H9	O17	0.961525
H10	O21	0.963311
O11	H15	0.999765
O11	H12	0.962862
O13	H16	1.036460
O13	H14	1.030466
O17	H18	0.964171
O19	H20	0.960343
O21	H22	0.961163

Total SCF energy

	Value	Units
Total Energy	-782.04714979	Eh
Nuclear Repulsion	654.14110445	Eh
Electronic Energy	-1436.18825424	Eh
One Electron Energy	-2373.98600468	Eh
Two Electron Energy	937.79775044	Eh
Potential Energy	-1559.36836771	Eh
Kinetic Energy	777.32121791	Eh
Virial Ratio	2.00607977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06713	-2.78768	1.27944
y	1.75144	-1.63493	0.11651
z	3.33881	-2.37310	0.96571
μ [Debye]			4.08522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04714979	Eh
Dispersion correction	-0.00745202	Eh
Final Single Point Energy	-781.98360551	Eh
Nuclear Repulsion	654.14110445	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.053190	-0.397368	-0.275015
F	-0.816430	-1.186351	0.554010
F	-0.856462	0.059276	-1.347383
F	0.523808	0.668707	0.387373
O	1.076385	-1.209506	-0.861240
H	-2.266974	0.817958	-0.917655
H	2.143382	-0.846228	-0.851355
H	5.806646	-2.066685	0.388354
H	-1.623488	3.791767	0.887647
H	-3.106465	-1.201873	1.327689
O	3.350371	-0.465812	-0.848742
H	3.442995	0.477386	-0.679467
O	-2.957029	1.255539	-0.358727
H	-2.470391	1.957074	0.218115
H	3.966359	-0.955192	-0.232143
H	-3.368202	0.523279	0.248692
O	-1.653334	2.849889	1.079739
H	-0.743364	2.542714	1.164375
O	5.001116	-1.683662	0.745183
H	4.726089	-2.244649	1.474481
O	-3.817934	-0.605421	1.070536
H	-4.403481	-0.496421	1.824964
H	0.857372	-1.735238	-1.638910

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	F4	1.381376
B1	O5	1.509691
B1	F2	1.375613
B1	F3	1.415536
O5	H23	0.963915
O5	H7	1.127187
H6	O13	0.989977
H7	O11	1.265522
H8	O19	0.960683
H9	O17	0.961730
H10	O21	0.963364
O11	H15	0.999564
O11	H12	0.962733
O13	H16	1.036449
O13	H14	1.030395
O17	H18	0.964140
O19	H20	0.960324
O21	H22	0.961201

Total SCF energy

	Value	Units
Total Energy	-782.04717789	Eh
Nuclear Repulsion	654.20560605	Eh
Electronic Energy	-1436.25278394	Eh
One Electron Energy	-2374.11368744	Eh
Two Electron Energy	937.86090350	Eh
Potential Energy	-1559.37169408	Eh
Kinetic Energy	777.32451619	Eh
Virial Ratio	2.00607553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06670	-2.78458	1.28212
y	1.75966	-1.64249	0.11717
z	3.32639	-2.36241	0.96398
μ [Debye]			4.08813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04717789	Eh
Dispersion correction	-0.00745252	Eh
Final Single Point Energy	-781.98361651	Eh
Nuclear Repulsion	654.20560605	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.053316	-0.402338	-0.270166
F	-0.816030	-1.190611	0.558929
F	-0.853253	0.058159	-1.343546
F	0.521049	0.662561	0.394428
O	1.072898	-1.214488	-0.856058
H	-2.261393	0.819941	-0.916731
H	2.137998	-0.849273	-0.848075
H	5.808833	-2.059751	0.383079
H	-1.615206	3.792066	0.890356
H	-3.110459	-1.201713	1.318595
O	3.345060	-0.466509	-0.849787
H	3.437728	0.476865	-0.682983
O	-2.954327	1.258285	-0.361826
H	-2.467690	1.959713	0.214881
H	3.963474	-0.952852	-0.234147
H	-3.368374	0.527457	0.245285
O	-1.650342	2.849614	1.080222
H	-0.742952	2.536930	1.171217
O	5.003563	-1.677703	0.741071
H	4.732316	-2.236473	1.473465
O	-3.821343	-0.603139	1.064419
H	-4.404964	-0.495164	1.820584
H	0.854457	-1.742358	-1.632671

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	F4	1.380431
B1	O5	1.507055
B1	F2	1.374957
B1	F3	1.415663
O5	H23	0.964101
O5	H7	1.126003
H6	O13	0.990062
H7	O11	1.266298
H8	O19	0.960510
H9	O17	0.962029
H10	O21	0.963459
O11	H15	0.998988
O11	H12	0.962479
O13	H16	1.036402
O13	H14	1.030246
O17	H18	0.964058
O19	H20	0.960312
O21	H22	0.961279

Total SCF energy

	Value	Units
Total Energy	-782.04725298	Eh
Nuclear Repulsion	654.40461066	Eh
Electronic Energy	-1436.45186364	Eh
One Electron Energy	-2374.50300942	Eh
Two Electron Energy	938.05114578	Eh
Potential Energy	-1559.38070366	Eh
Kinetic Energy	777.33345067	Eh
Virial Ratio	2.00606407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.07136	-2.78206	1.28929
y	1.79387	-1.67485	0.11903
z	3.28679	-2.32857	0.95822
μ [Debye]			4.09430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04725298	Eh
Dispersion correction	-0.00745482	Eh
Final Single Point Energy	-781.98362831	Eh
Nuclear Repulsion	654.40461066	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.054901	-0.405173	-0.268022
F	-0.819015	-1.192845	0.560587
F	-0.854428	0.055149	-1.342116
F	0.520147	0.659944	0.396078
O	1.071741	-1.217704	-0.853172
H	-2.259239	0.821147	-0.916921
H	2.136004	-0.850838	-0.848185
H	5.810394	-2.055936	0.380696
H	-1.610327	3.791401	0.892437
H	-3.112670	-1.201224	1.314131
O	3.343081	-0.466163	-0.850241
H	3.434979	0.477424	-0.683540
O	-2.952628	1.260347	-0.363017
H	-2.466396	1.960684	0.215266
H	3.963557	-0.952118	-0.236170
H	-3.368652	0.529633	0.242625
O	-1.648192	2.849146	1.081831
H	-0.741743	2.534382	1.174895
O	5.005494	-1.673927	0.739753
H	4.736133	-2.231819	1.473487
O	-3.822888	-0.601459	1.060975
H	-4.405796	-0.493565	1.817654
H	0.853045	-1.747246	-1.628477

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	F4	1.380646
B1	O5	1.507292
B1	F2	1.375096
B1	F3	1.415916
O5	H23	0.964023
O5	H7	1.125731
H6	O13	0.990199
H7	O11	1.266891
H8	O19	0.960581
H9	O17	0.961846
H10	O21	0.963439
O11	H15	0.999113
O11	H12	0.962596
O13	H16	1.036253
O13	H14	1.030196
O17	H18	0.964047
O19	H20	0.960294
O21	H22	0.961242

Total SCF energy

	Value	Units
Total Energy	-782.04726440	Eh
Nuclear Repulsion	654.41245440	Eh
Electronic Energy	-1436.45971880	Eh
One Electron Energy	-2374.51444080	Eh
Two Electron Energy	938.05472200	Eh
Potential Energy	-1559.37863368	Eh
Kinetic Energy	777.33136927	Eh
Virial Ratio	2.00606678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08690	-2.79286	1.29404
y	1.81477	-1.69484	0.11993
z	3.27226	-2.31632	0.95594
μ [Debye]			4.10069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0472644	Eh
Dispersion correction	-0.00745553	Eh
Final Single Point Energy	-781.98362852	Eh
Nuclear Repulsion	654.4124544	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF38_orca
B	-0.054901	-0.405173	-0.268022
F	-0.819015	-1.192845	0.560587
F	-0.854428	0.055149	-1.342116
F	0.520147	0.659944	0.396078
O	1.071741	-1.217704	-0.853172
H	-2.259239	0.821147	-0.916921
H	2.136004	-0.850838	-0.848185
H	5.810394	-2.055936	0.380696
H	-1.610327	3.791401	0.892437
H	-3.112670	-1.201224	1.314131
O	3.343081	-0.466163	-0.850241
H	3.434979	0.477424	-0.683540
O	-2.952628	1.260347	-0.363017
H	-2.466396	1.960684	0.215266
H	3.963557	-0.952118	-0.236170
H	-3.368652	0.529633	0.242625
O	-1.648192	2.849146	1.081831
H	-0.741743	2.534382	1.174895
O	5.005494	-1.673927	0.739753
H	4.736133	-2.231819	1.473487
O	-3.822888	-0.601459	1.060975
H	-4.405796	-0.493565	1.817654
H	0.853045	-1.747246	-1.628477

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	F4	1.380646
B1	O5	1.507292
B1	F2	1.375096
B1	F3	1.415916
O5	H23	0.964023
O5	H7	1.125731
H6	O13	0.990199
H7	O11	1.266891
H8	O19	0.960581
H9	O17	0.961846
H10	O21	0.963439
O11	H15	0.999113
O11	H12	0.962596
O13	H16	1.036253
O13	H14	1.030196
O17	H18	0.964047
O19	H20	0.960294
O21	H22	0.961242

Total SCF energy

	Value	Units
Total Energy	-782.04726352	Eh
Nuclear Repulsion	654.41245440	Eh
Electronic Energy	-1436.45971791	Eh
One Electron Energy	-2374.51423194	Eh
Two Electron Energy	938.05451402	Eh
Potential Energy	-1559.37855593	Eh
Kinetic Energy	777.33129241	Eh
Virial Ratio	2.00606687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08690	-2.79285	1.29405
y	1.81477	-1.69482	0.11995
z	3.27226	-2.31631	0.95595
μ [Debye]			4.10072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04726352	Eh
Dispersion correction	-0.00745553	Eh
Final Single Point Energy	-781.98362764	Eh
Nuclear Repulsion	654.4124544	Eh

Report data

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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

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges