/6H2O/6Agua-BF3/basicity/gas CONF86

Title:	/6H2O/6Agua-BF3/basicity/gas CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498509
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 CONF86_orca
B	0.565154	0.173415	0.330044
F	0.068662	1.487768	0.153784
F	-0.258075	-0.497094	1.230224
F	0.632330	-0.491852	-0.869547
O	1.954713	0.279138	0.870482
H	-1.402318	1.636129	-0.444823
H	2.647430	-0.661373	0.834256
H	2.278400	-1.986570	-2.101966
H	-4.103693	4.068904	-0.628351
H	-3.082122	-1.439185	-0.396121
O	3.359559	-1.637156	0.693823
H	3.159520	-2.360721	1.296537
O	-2.352294	1.514941	-0.713257
H	-2.934848	2.285432	-0.387985
H	3.291404	-1.982306	-0.254539
H	-2.662884	0.588297	-0.359146
O	-3.760134	3.470413	0.041016
H	-4.413445	3.421664	0.743634
O	3.026864	-2.445720	-1.709099
H	3.742900	-2.415824	-2.348952
O	-2.946127	-0.718178	0.224855
H	-2.186023	-0.961417	0.772544
H	2.067706	0.830725	1.653048

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	1.416014
B1	F4	1.373358
B1	O5	1.494699
B1	F3	1.391981
O5	H7	1.168645
O5	H23	0.964067
H6	O13	0.994584
H7	O11	1.216142
H8	O19	0.961957
H9	O17	0.961393
H10	O21	0.961227
O11	H15	1.011516
O11	H12	0.962718
O13	H14	1.019229
O13	H16	1.039485
O17	H18	0.960658
O19	H20	0.960736
O21	H22	0.967929

Total SCF energy

	Value	Units
Total Energy	-782.04983751	Eh
Nuclear Repulsion	657.97130547	Eh
Electronic Energy	-1440.02114298	Eh
One Electron Energy	-2381.63311295	Eh
Two Electron Energy	941.61196997	Eh
Potential Energy	-1559.39146914	Eh
Kinetic Energy	777.34163163	Eh
Virial Ratio	2.00605680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19504	2.90047	-1.29457
y	-0.60514	0.84929	0.24415
z	-2.36694	2.11753	-0.24940
μ [Debye]			3.40802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04983751	Eh
Dispersion correction	-0.0075346	Eh
Final Single Point Energy	-781.98463139	Eh
Nuclear Repulsion	657.97130547	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.564281	0.174471	0.329959
F	0.068616	1.489066	0.152100
F	-0.258570	-0.494204	1.232173
F	0.629999	-0.492976	-0.868447
O	1.954011	0.279179	0.869326
H	-1.403765	1.636881	-0.445770
H	2.647149	-0.662347	0.834020
H	2.280296	-1.988115	-2.100456
H	-4.103979	4.071263	-0.625408
H	-3.087951	-1.439961	-0.397208
O	3.361942	-1.637339	0.694169
H	3.162698	-2.361515	1.297512
O	-2.353541	1.515041	-0.714120
H	-2.936476	2.285719	-0.388592
H	3.294663	-1.982979	-0.254104
H	-2.663942	0.588004	-0.359768
O	-3.760350	3.471330	0.042816
H	-4.413149	3.422309	0.746537
O	3.029304	-2.447107	-1.707847
H	3.744955	-2.417941	-2.348602
O	-2.946777	-0.718362	0.223487
H	-2.184634	-0.962828	0.768050
H	2.067899	0.831846	1.650642

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	1.416149
B1	F4	1.373310
B1	O5	1.494400
B1	F3	1.392193
O5	H7	1.169683
O5	H23	0.963777
H6	O13	0.994450
H7	O11	1.217003
H8	O19	0.962200
H9	O17	0.961522
H10	O21	0.962236
O11	H15	1.011541
O11	H12	0.963406
O13	H14	1.019670
O13	H16	1.039861
O17	H18	0.961131
O19	H20	0.961028
O21	H22	0.968078

Total SCF energy

	Value	Units
Total Energy	-782.04984377	Eh
Nuclear Repulsion	657.81369645	Eh
Electronic Energy	-1439.86354022	Eh
One Electron Energy	-2381.32871278	Eh
Two Electron Energy	941.46517256	Eh
Potential Energy	-1559.38194760	Eh
Kinetic Energy	777.33210383	Eh
Virial Ratio	2.00606914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18857	2.89354	-1.29503
y	-0.61472	0.85497	0.24026
z	-2.37052	2.11795	-0.25257
μ [Debye]			3.40886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04984377	Eh
Dispersion correction	-0.00753124	Eh
Final Single Point Energy	-781.9846558	Eh
Nuclear Repulsion	657.81369645	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.561971	0.176006	0.328977
F	0.069115	1.491291	0.146620
F	-0.261560	-0.486379	1.236098
F	0.622860	-0.497112	-0.866541
O	1.952402	0.278384	0.865341
H	-1.407649	1.638071	-0.450610
H	2.649048	-0.662894	0.832398
H	2.286943	-1.993712	-2.096521
H	-4.104718	4.077364	-0.615468
H	-3.104014	-1.440216	-0.400205
O	3.367795	-1.636639	0.695745
H	3.169771	-2.360483	1.301021
O	-2.357824	1.516146	-0.716328
H	-2.939375	2.286791	-0.386456
H	3.302309	-1.984857	-0.251861
H	-2.667406	0.587285	-0.363277
O	-3.761279	3.473164	0.049247
H	-4.412137	3.423817	0.755404
O	3.036903	-2.451587	-1.703776
H	3.751570	-2.424693	-2.346216
O	-2.948764	-0.718253	0.218472
H	-2.182121	-0.966966	0.755292
H	2.068840	0.834923	1.643142

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	1.416381
B1	F4	1.373338
B1	O5	1.493809
B1	F3	1.392776
O5	H7	1.171497
O5	H23	0.963467
H6	O13	0.994135
H7	O11	1.217970
H8	O19	0.962465
H9	O17	0.961693
H10	O21	0.963377
O11	H15	1.011682
O11	H12	0.964118
O13	H14	1.020250
O13	H16	1.040802
O17	H18	0.961618
O19	H20	0.961354
O21	H22	0.968388

Total SCF energy

	Value	Units
Total Energy	-782.04976667	Eh
Nuclear Repulsion	657.43877918	Eh
Electronic Energy	-1439.48854585	Eh
One Electron Energy	-2380.60449745	Eh
Two Electron Energy	941.11595160	Eh
Potential Energy	-1559.37000201	Eh
Kinetic Energy	777.32023534	Eh
Virial Ratio	2.00608441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.16474	2.87326	-1.29148
y	-0.63179	0.86237	0.23058
z	-2.37077	2.11259	-0.25818
μ [Debye]			3.39856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04976667	Eh
Dispersion correction	-0.00752306	Eh
Final Single Point Energy	-781.98465763	Eh
Nuclear Repulsion	657.43877918	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.560980	0.176220	0.327758
F	0.069876	1.491855	0.143478
F	-0.263235	-0.483064	1.236653
F	0.620152	-0.499236	-0.866611
O	1.951744	0.277608	0.863166
H	-1.409561	1.639029	-0.451534
H	2.648142	-0.663813	0.831610
H	2.289843	-1.996886	-2.095366
H	-4.104514	4.079413	-0.610263
H	-3.107851	-1.439546	-0.402177
O	3.369441	-1.635192	0.696692
H	3.172560	-2.358513	1.302642
O	-2.359615	1.516643	-0.717050
H	-2.941222	2.286821	-0.386618
H	3.304927	-1.984717	-0.250545
H	-2.668845	0.587332	-0.364352
O	-3.761053	3.473410	0.052728
H	-4.410873	3.423780	0.759619
O	3.039937	-2.453595	-1.701684
H	3.754491	-2.427866	-2.344171
O	-2.949574	-0.718152	0.215765
H	-2.182429	-0.968049	0.751177
H	2.069358	0.835979	1.639596

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	1.416347
B1	F4	1.373412
B1	O5	1.493709
B1	F3	1.392866
O5	H7	1.171426
O5	H23	0.963564
H6	O13	0.994022
H7	O11	1.217396
H8	O19	0.962398
H9	O17	0.961646
H10	O21	0.962971
O11	H15	1.011725
O11	H12	0.963914
O13	H14	1.020111
O13	H16	1.040979
O17	H18	0.961470
O19	H20	0.961269
O21	H22	0.968311

Total SCF energy

	Value	Units
Total Energy	-782.04973530	Eh
Nuclear Repulsion	657.36477434	Eh
Electronic Energy	-1439.41450964	Eh
One Electron Energy	-2380.46037317	Eh
Two Electron Energy	941.04586354	Eh
Potential Energy	-1559.37188013	Eh
Kinetic Energy	777.32214483	Eh
Virial Ratio	2.00608189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15535	2.86490	-1.29044
y	-0.63626	0.86352	0.22726
z	-2.36231	2.10466	-0.25765
μ [Debye]			3.39430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0497353	Eh
Dispersion correction	-0.0075213	Eh
Final Single Point Energy	-781.98466008	Eh
Nuclear Repulsion	657.36477434	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.557423	0.176455	0.322613
F	0.071911	1.492870	0.131147
F	-0.268925	-0.472229	1.237382
F	0.612104	-0.507517	-0.867521
O	1.949304	0.275865	0.855414
H	-1.414970	1.640271	-0.460338
H	2.650079	-0.661941	0.827774
H	2.300679	-2.010211	-2.092486
H	-4.104442	4.085533	-0.589787
H	-3.117848	-1.436476	-0.411610
O	3.373071	-1.630115	0.700297
H	3.178001	-2.350088	1.309606
O	-2.366426	1.519295	-0.719794
H	-2.944327	2.287914	-0.381482
H	3.311865	-1.985016	-0.245279
H	-2.673954	0.587672	-0.370097
O	-3.760951	3.473583	0.067445
H	-4.407281	3.422750	0.776644
O	3.050611	-2.462398	-1.693939
H	3.766089	-2.440461	-2.335027
O	-2.953200	-0.717319	0.204802
H	-2.186325	-0.970525	0.738396
H	2.070181	0.841587	1.626434

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	1.416097
B1	F4	1.373764
B1	O5	1.493684
B1	F3	1.392998
O5	H7	1.171038
O5	H23	0.963911
H6	O13	0.993590
H7	O11	1.215043
H8	O19	0.962139
H9	O17	0.961469
H10	O21	0.961384
O11	H15	1.011837
O11	H12	0.963157
O13	H14	1.019411
O13	H16	1.041529
O17	H18	0.960880
O19	H20	0.960929
O21	H22	0.967953

Total SCF energy

	Value	Units
Total Energy	-782.04959384	Eh
Nuclear Repulsion	657.11378435	Eh
Electronic Energy	-1439.16337819	Eh
One Electron Energy	-2379.97150445	Eh
Two Electron Energy	940.80812627	Eh
Potential Energy	-1559.38085509	Eh
Kinetic Energy	777.33126125	Eh
Virial Ratio	2.00606991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11792	2.83755	-1.28036
y	-0.64356	0.86233	0.21877
z	-2.32423	2.07034	-0.25389
μ [Debye]			3.36407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04959384	Eh
Dispersion correction	-0.00751513	Eh
Final Single Point Energy	-781.9846626	Eh
Nuclear Repulsion	657.11378435	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.556600	0.177176	0.321411
F	0.071986	1.493388	0.127146
F	-0.269745	-0.469122	1.237613
F	0.610749	-0.509534	-0.867202
O	1.948756	0.276806	0.853662
H	-1.415540	1.641419	-0.462346
H	2.647741	-0.662494	0.827471
H	2.302628	-2.014095	-2.092927
H	-4.104992	4.086591	-0.583884
H	-3.117557	-1.436024	-0.415293
O	3.373125	-1.628974	0.700914
H	3.179953	-2.348282	1.311921
O	-2.367010	1.520243	-0.721237
H	-2.945191	2.287980	-0.381407
H	3.311930	-1.985825	-0.243851
H	-2.673781	0.587955	-0.372520
O	-3.760894	3.473123	0.071654
H	-4.406311	3.421125	0.781816
O	3.052497	-2.464722	-1.692350
H	3.768954	-2.443637	-2.332509
O	-2.953628	-0.716921	0.202187
H	-2.187906	-0.970883	0.737211
H	2.070300	0.844225	1.623150

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	1.415982
B1	F4	1.373792
B1	O5	1.493759
B1	F3	1.392829
O5	H7	1.171132
O5	H23	0.963768
H6	O13	0.993480
H7	O11	1.215024
H8	O19	0.962201
H9	O17	0.961497
H10	O21	0.961906
O11	H15	1.011765
O11	H12	0.963353
O13	H14	1.019411
O13	H16	1.041572
O17	H18	0.961040
O19	H20	0.961020
O21	H22	0.968028

Total SCF energy

	Value	Units
Total Energy	-782.04957902	Eh
Nuclear Repulsion	657.07594641	Eh
Electronic Energy	-1439.12552543	Eh
One Electron Energy	-2379.90195066	Eh
Two Electron Energy	940.77642524	Eh
Potential Energy	-1559.37996058	Eh
Kinetic Energy	777.33038156	Eh
Virial Ratio	2.00607103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11107	2.83232	-1.27875
y	-0.65061	0.86569	0.21508
z	-2.31309	2.06244	-0.25065
μ [Debye]			3.35700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04957902	Eh
Dispersion correction	-0.00751375	Eh
Final Single Point Energy	-781.98466579	Eh
Nuclear Repulsion	657.07594641	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF86_orca
B	0.556600	0.177176	0.321411
F	0.071986	1.493388	0.127146
F	-0.269745	-0.469122	1.237613
F	0.610749	-0.509534	-0.867202
O	1.948756	0.276806	0.853662
H	-1.415540	1.641419	-0.462346
H	2.647741	-0.662494	0.827471
H	2.302628	-2.014095	-2.092927
H	-4.104992	4.086591	-0.583884
H	-3.117557	-1.436024	-0.415293
O	3.373125	-1.628974	0.700914
H	3.179953	-2.348282	1.311921
O	-2.367010	1.520243	-0.721237
H	-2.945191	2.287980	-0.381407
H	3.311930	-1.985825	-0.243851
H	-2.673781	0.587955	-0.372520
O	-3.760894	3.473123	0.071654
H	-4.406311	3.421125	0.781816
O	3.052497	-2.464722	-1.692350
H	3.768954	-2.443637	-2.332509
O	-2.953628	-0.716921	0.202187
H	-2.187906	-0.970883	0.737211
H	2.070300	0.844225	1.623150

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	1.415982
B1	F4	1.373792
B1	O5	1.493759
B1	F3	1.392829
O5	H7	1.171132
O5	H23	0.963768
H6	O13	0.993480
H7	O11	1.215024
H8	O19	0.962201
H9	O17	0.961497
H10	O21	0.961906
O11	H15	1.011765
O11	H12	0.963353
O13	H14	1.019411
O13	H16	1.041572
O17	H18	0.961040
O19	H20	0.961020
O21	H22	0.968028

Total SCF energy

	Value	Units
Total Energy	-782.04956952	Eh
Nuclear Repulsion	657.07594641	Eh
Electronic Energy	-1439.12551593	Eh
One Electron Energy	-2379.90142605	Eh
Two Electron Energy	940.77591012	Eh
Potential Energy	-1559.37936224	Eh
Kinetic Energy	777.32979271	Eh
Virial Ratio	2.00607178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11107	2.83233	-1.27874
y	-0.65061	0.86570	0.21509
z	-2.31309	2.06242	-0.25066
μ [Debye]			3.35698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04956952	Eh
Dispersion correction	-0.00751375	Eh
Final Single Point Energy	-781.98465629	Eh
Nuclear Repulsion	657.07594641	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