/6H2O/6Agua-BF3/basicity/gas CONF101

Title:	/6H2O/6Agua-BF3/basicity/gas CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498367
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.364949	0.024266	0.425555
F	-0.206637	-1.254574	-0.026844
F	0.172310	0.220267	1.685449
F	0.229373	0.953015	-0.478178
O	-1.843628	0.303684	0.467432
H	-2.498660	-0.236505	-0.285774
H	1.836696	0.940402	-0.659792
H	2.121936	-0.323706	2.022416
H	4.544482	3.407963	-0.063968
H	-5.683616	-2.702645	-0.308424
O	2.812622	0.792995	-0.555115
H	3.343712	1.658931	-0.619466
O	-3.205944	-0.864920	-1.115303
H	-3.796689	-1.562142	-0.710988
H	2.957598	0.278961	0.342974
H	-2.661318	-1.296059	-1.783395
O	4.149287	2.933356	-0.800313
H	4.759488	2.996558	-1.540741
O	2.995022	-0.408206	1.612084
H	3.190339	-1.349955	1.569952
O	-4.741719	-2.709462	-0.120277
H	-4.636007	-3.071031	0.762961
H	-2.093372	1.225221	0.603276

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	F3	1.383617
B1	F2	1.365708
B1	O5	1.505430
B1	F4	1.425667
O5	H23	0.964394
O5	H6	1.134985
H6	O13	1.258282
H7	O11	0.992531
H8	O19	0.968396
H9	O17	0.961059
H10	O21	0.960529
O11	H15	1.044898
O11	H12	1.017862
O13	H16	0.963766
O13	H14	0.999284
O17	H18	0.961547
O19	H20	0.962712
O21	H22	0.960217

Total SCF energy

	Value	Units
Total Energy	-782.04820902	Eh
Nuclear Repulsion	641.89088115	Eh
Electronic Energy	-1423.93909016	Eh
One Electron Energy	-2349.88865026	Eh
Two Electron Energy	925.94956010	Eh
Potential Energy	-1559.38410457	Eh
Kinetic Energy	777.33589555	Eh
Virial Ratio	2.00606213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.20837	-0.82882	0.37955
y	0.05333	0.23439	0.28773
z	-2.95096	2.69838	-0.25258
μ [Debye]			1.37031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04820902	Eh
Dispersion correction	-0.00722668	Eh
Final Single Point Energy	-781.9839868	Eh
Nuclear Repulsion	641.89088115	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.361800	0.025069	0.423671
F	-0.201883	-1.253317	-0.029187
F	0.172731	0.221275	1.684491
F	0.232166	0.955350	-0.478499
O	-1.841416	0.302838	0.464167
H	-2.499243	-0.237224	-0.285926
H	1.837130	0.940111	-0.659985
H	2.119414	-0.323512	2.021096
H	4.541249	3.405976	-0.062135
H	-5.683857	-2.705598	-0.305233
O	2.812943	0.790708	-0.555686
H	3.345135	1.656145	-0.620640
O	-3.209111	-0.862957	-1.115299
H	-3.801264	-1.559332	-0.711050
H	2.957812	0.278270	0.343322
H	-2.666493	-1.294020	-1.784955
O	4.147749	2.931264	-0.799581
H	4.758457	2.997641	-1.539274
O	2.993844	-0.406730	1.613064
H	3.192925	-1.347963	1.574650
O	-4.741716	-2.707003	-0.118845
H	-4.631376	-3.073692	0.761762
H	-2.093100	1.223093	0.603570

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	F3	1.383433
B1	F2	1.365622
B1	O5	1.506008
B1	F4	1.425528
O5	H23	0.964182
O5	H6	1.134479
H6	O13	1.258298
H7	O11	0.992678
H8	O19	0.968526
H9	O17	0.961260
H10	O21	0.960402
O11	H15	1.044890
O11	H12	1.018051
O13	H16	0.963685
O13	H14	0.999500
O17	H18	0.961517
O19	H20	0.962823
O21	H22	0.960263

Total SCF energy

	Value	Units
Total Energy	-782.04822626	Eh
Nuclear Repulsion	641.97929403	Eh
Electronic Energy	-1424.02752030	Eh
One Electron Energy	-2350.06756554	Eh
Two Electron Energy	926.04004524	Eh
Potential Energy	-1559.38535122	Eh
Kinetic Energy	777.33712495	Eh
Virial Ratio	2.00606056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.18510	-0.81054	0.37457
y	0.03777	0.23995	0.27773
z	-2.93576	2.68916	-0.24659
μ [Debye]			1.34076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04822626	Eh
Dispersion correction	-0.00722826	Eh
Final Single Point Energy	-781.98399932	Eh
Nuclear Repulsion	641.97929403	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.356318	0.026406	0.420667
F	-0.192687	-1.250267	-0.034931
F	0.173018	0.220874	1.683857
F	0.238740	0.960286	-0.476738
O	-1.837387	0.301219	0.456826
H	-2.496777	-0.235562	-0.292786
H	1.838392	0.934793	-0.662808
H	2.115667	-0.320748	2.019268
H	4.534708	3.401465	-0.057525
H	-5.684919	-2.709820	-0.297103
O	2.814570	0.785367	-0.557857
H	3.345305	1.652162	-0.622436
O	-3.218090	-0.858750	-1.115134
H	-3.805236	-1.557849	-0.707436
H	2.959145	0.274879	0.342426
H	-2.682870	-1.285749	-1.793298
O	4.144505	2.927682	-0.797411
H	4.756591	2.999543	-1.535524
O	2.992628	-0.402280	1.616016
H	3.198355	-1.342415	1.585931
O	-4.741826	-2.704369	-0.115725
H	-4.622479	-3.079515	0.760202
H	-2.092814	1.218991	0.604967

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	F3	1.383352
B1	F2	1.365371
B1	O5	1.506783
B1	F4	1.425329
O5	H23	0.964103
O5	H6	1.133511
H6	O13	1.258933
H7	O11	0.993109
H8	O19	0.968669
H9	O17	0.961332
H10	O21	0.960392
O11	H15	1.044993
O11	H12	1.018422
O13	H16	0.963688
O13	H14	0.999849
O17	H18	0.961574
O19	H20	0.962851
O21	H22	0.960326

Total SCF energy

	Value	Units
Total Energy	-782.04825703	Eh
Nuclear Repulsion	642.06591356	Eh
Electronic Energy	-1424.11417059	Eh
One Electron Energy	-2350.24104111	Eh
Two Electron Energy	926.12687052	Eh
Potential Energy	-1559.38563511	Eh
Kinetic Energy	777.33737808	Eh
Virial Ratio	2.00606028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.14201	-0.77708	0.36492
y	0.01268	0.25006	0.26274
z	-2.91470	2.67592	-0.23878
μ [Debye]			1.29412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04825703	Eh
Dispersion correction	-0.00722933	Eh
Final Single Point Energy	-781.98402235	Eh
Nuclear Repulsion	642.06591356	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.354309	0.025816	0.418773
F	-0.189834	-1.250049	-0.038024
F	0.173069	0.219106	1.683204
F	0.242481	0.960627	-0.476482
O	-1.835218	0.300901	0.453184
H	-2.499244	-0.235587	-0.292085
H	1.840120	0.931463	-0.663856
H	2.114743	-0.317286	2.019359
H	4.530008	3.398753	-0.054885
H	-5.684457	-2.711937	-0.289922
O	2.816563	0.781235	-0.559919
H	3.346746	1.648500	-0.624561
O	-3.223343	-0.854664	-1.116324
H	-3.811424	-1.554047	-0.710047
H	2.960708	0.273020	0.341699
H	-2.693407	-1.279178	-1.800296
O	4.142251	2.926388	-0.796808
H	4.755919	3.000738	-1.533373
O	2.992845	-0.398687	1.618708
H	3.201683	-1.338168	1.594665
O	-4.740132	-2.704897	-0.114760
H	-4.613757	-3.083344	0.758693
H	-2.091837	1.217606	0.606478

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	F3	1.383573
B1	F2	1.365118
B1	O5	1.506634
B1	F4	1.425311
O5	H23	0.964210
O5	H6	1.133215
H6	O13	1.259740
H7	O11	0.993384
H8	O19	0.968613
H9	O17	0.961215
H10	O21	0.960459
O11	H15	1.044976
O11	H12	1.018539
O13	H16	0.963775
O13	H14	1.000018
O17	H18	0.961584
O19	H20	0.962713
O21	H22	0.960267

Total SCF energy

	Value	Units
Total Energy	-782.04825427	Eh
Nuclear Repulsion	642.04171335	Eh
Electronic Energy	-1424.08996763	Eh
One Electron Energy	-2350.19749425	Eh
Two Electron Energy	926.10752662	Eh
Potential Energy	-1559.38525715	Eh
Kinetic Energy	777.33700288	Eh
Virial Ratio	2.00606076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12167	-0.76450	0.35717
y	0.01492	0.24574	0.26066
z	-2.89660	2.66660	-0.22999
μ [Debye]			1.26686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04825427	Eh
Dispersion correction	-0.007228	Eh
Final Single Point Energy	-781.98403533	Eh
Nuclear Repulsion	642.04171335	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.355540	0.023802	0.418804
F	-0.192312	-1.252103	-0.038055
F	0.171714	0.216532	1.683611
F	0.242585	0.958226	-0.476153
O	-1.835544	0.300861	0.452898
H	-2.499446	-0.234314	-0.293087
H	1.841176	0.930074	-0.663431
H	2.115692	-0.315253	2.020724
H	4.528690	3.398504	-0.054977
H	-5.683467	-2.711696	-0.287012
O	2.817691	0.779637	-0.560522
H	3.347720	1.646784	-0.626182
O	-3.225338	-0.851968	-1.116995
H	-3.810988	-1.553055	-0.710617
H	2.961882	0.274160	0.342365
H	-2.698311	-1.273796	-1.804667
O	4.141655	2.926656	-0.797636
H	4.756060	3.000830	-1.533499
O	2.993782	-0.397055	1.620218
H	3.202445	-1.336530	1.597585
O	-4.738666	-2.706222	-0.114913
H	-4.610238	-3.085346	0.757815
H	-2.091077	1.217574	0.607145

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	F3	1.383791
B1	F2	1.365026
B1	O5	1.506100
B1	F4	1.425430
O5	H23	0.964081
O5	H6	1.132992
H6	O13	1.259857
H7	O11	0.993380
H8	O19	0.968576
H9	O17	0.961238
H10	O21	0.960363
O11	H15	1.044750
O11	H12	1.018423
O13	H16	0.963633
O13	H14	0.999826
O17	H18	0.961504
O19	H20	0.962635
O21	H22	0.960147

Total SCF energy

	Value	Units
Total Energy	-782.04823814	Eh
Nuclear Repulsion	641.97116148	Eh
Electronic Energy	-1424.01939962	Eh
One Electron Energy	-2350.05484299	Eh
Two Electron Energy	926.03544337	Eh
Potential Energy	-1559.38651930	Eh
Kinetic Energy	777.33828116	Eh
Virial Ratio	2.00605908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.13359	-0.77146	0.36214
y	0.03594	0.23207	0.26802
z	-2.89689	2.66662	-0.23027
μ [Debye]			1.28606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04823814	Eh
Dispersion correction	-0.00722604	Eh
Final Single Point Energy	-781.98403676	Eh
Nuclear Repulsion	641.97116148	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF101_orca
B	-0.355540	0.023802	0.418804
F	-0.192312	-1.252103	-0.038055
F	0.171714	0.216532	1.683611
F	0.242585	0.958226	-0.476153
O	-1.835544	0.300861	0.452898
H	-2.499446	-0.234314	-0.293087
H	1.841176	0.930074	-0.663431
H	2.115692	-0.315253	2.020724
H	4.528690	3.398504	-0.054977
H	-5.683467	-2.711696	-0.287012
O	2.817691	0.779637	-0.560522
H	3.347720	1.646784	-0.626182
O	-3.225338	-0.851968	-1.116995
H	-3.810988	-1.553055	-0.710617
H	2.961882	0.274160	0.342365
H	-2.698311	-1.273796	-1.804667
O	4.141655	2.926656	-0.797636
H	4.756060	3.000830	-1.533499
O	2.993782	-0.397055	1.620218
H	3.202445	-1.336530	1.597585
O	-4.738666	-2.706222	-0.114913
H	-4.610238	-3.085346	0.757815
H	-2.091077	1.217574	0.607145

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	F3	1.383791
B1	F2	1.365026
B1	O5	1.506100
B1	F4	1.425430
O5	H23	0.964081
O5	H6	1.132992
H6	O13	1.259857
H7	O11	0.993380
H8	O19	0.968576
H9	O17	0.961238
H10	O21	0.960363
O11	H15	1.044750
O11	H12	1.018423
O13	H16	0.963633
O13	H14	0.999826
O17	H18	0.961504
O19	H20	0.962635
O21	H22	0.960147

Total SCF energy

	Value	Units
Total Energy	-782.04823943	Eh
Nuclear Repulsion	641.97116148	Eh
Electronic Energy	-1424.01940091	Eh
One Electron Energy	-2350.05495866	Eh
Two Electron Energy	926.03555774	Eh
Potential Energy	-1559.38660237	Eh
Kinetic Energy	777.33836294	Eh
Virial Ratio	2.00605898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.13359	-0.77145	0.36215
y	0.03594	0.23206	0.26800
z	-2.89689	2.66659	-0.23030
μ [Debye]			1.28609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04823943	Eh
Dispersion correction	-0.00722604	Eh
Final Single Point Energy	-781.98403805	Eh
Nuclear Repulsion	641.97116148	Eh

Report data

This HTML file

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