/6H2O/6Agua-BF3/acidity/gas CONF15

Title:	/6H2O/6Agua-BF3/acidity/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498519
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.611620	0.123447	-0.136733
F	-0.751922	0.210696	-1.255343
F	-2.616117	1.079146	-0.233019
F	-2.208290	-1.165338	-0.141972
O	-0.794376	0.301836	1.059846
H	-1.357170	0.354562	1.834781
H	2.640250	-0.631765	0.849709
H	1.698765	2.226005	-0.565038
H	0.179383	-1.933526	-1.708290
O	1.228936	-1.753151	1.203686
H	0.964358	-2.248836	0.414822
O	1.452257	2.234210	1.418686
H	2.158154	1.566015	1.415868
H	0.536310	-1.077064	1.279839
H	0.643045	1.710423	1.336272
O	1.805066	1.779020	-1.419231
H	0.974726	1.302651	-1.516623
O	3.259995	0.097269	0.658524
H	2.976336	0.442633	-0.198054
O	-0.036261	-2.748500	-1.246506
H	-0.892260	-2.525448	-0.858536

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	O5	1.459970
B1	F2	1.413500
B1	F3	1.389837
B1	F4	1.420215
O5	H6	0.959188
H7	O18	0.975770
H8	O16	0.969918
H9	O20	0.961212
O10	H11	0.968510
O10	H14	0.970888
O12	H15	0.967455
O12	H13	0.972000
O16	H17	0.962225
O18	H19	0.966160
O20	H21	0.965923

Total SCF energy

	Value	Units
Total Energy	-781.17644905	Eh
Nuclear Repulsion	656.82210255	Eh
Electronic Energy	-1437.99855160	Eh
One Electron Energy	-2406.20941142	Eh
Two Electron Energy	968.21085982	Eh
Potential Energy	-1557.76266412	Eh
Kinetic Energy	776.58621507	Eh
Virial Ratio	2.00591078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.44168	-17.55357	-1.11189
y	-1.03099	0.48654	-0.54445
z	3.91384	-3.74221	0.17163
μ [Debye]			3.17692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17644905	Eh
Dispersion correction	-0.00809725	Eh
Final Single Point Energy	-781.11022372	Eh
Nuclear Repulsion	656.82210255	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.612112	0.123854	-0.136969
F	-0.751987	0.209836	-1.255252
F	-2.617616	1.077777	-0.234570
F	-2.206809	-1.166284	-0.141053
O	-0.795126	0.305827	1.060277
H	-1.356895	0.356611	1.835639
H	2.639653	-0.632756	0.841680
H	1.702139	2.224518	-0.560015
H	0.183692	-1.942389	-1.711433
O	1.229054	-1.747408	1.200021
H	0.960114	-2.247293	0.415079
O	1.452265	2.231664	1.421366
H	2.158532	1.564331	1.417456
H	0.532225	-1.076358	1.281282
H	0.643396	1.707379	1.337414
O	1.810083	1.779015	-1.414931
H	0.978931	1.303406	-1.514387
O	3.254351	0.101818	0.653710
H	2.970807	0.445711	-0.203588
O	-0.036953	-2.753501	-1.245414
H	-0.888180	-2.521462	-0.853651

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	O5	1.460814
B1	F2	1.413423
B1	F3	1.389436
B1	F4	1.420612
O5	H6	0.958827
H7	O18	0.976107
H8	O16	0.970055
H9	O20	0.961125
O10	H11	0.968683
O10	H14	0.970815
O12	H15	0.967570
O12	H13	0.971680
O16	H17	0.962761
O18	H19	0.966240
O20	H21	0.965354

Total SCF energy

	Value	Units
Total Energy	-781.17661671	Eh
Nuclear Repulsion	656.99787929	Eh
Electronic Energy	-1438.17449600	Eh
One Electron Energy	-2406.56744889	Eh
Two Electron Energy	968.39295290	Eh
Potential Energy	-1557.76303264	Eh
Kinetic Energy	776.58641594	Eh
Virial Ratio	2.00591074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.44585	-17.55590	-1.11005
y	-1.03384	0.48145	-0.55239
z	3.91566	-3.74558	0.17009
μ [Debye]			3.18107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17661671	Eh
Dispersion correction	-0.0081029	Eh
Final Single Point Energy	-781.11024338	Eh
Nuclear Repulsion	656.99787929	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.612254	0.124124	-0.137153
F	-0.750499	0.208651	-1.253982
F	-2.619697	1.074918	-0.237514
F	-2.203405	-1.168248	-0.138992
O	-0.796849	0.310960	1.061582
H	-1.358073	0.359821	1.837137
H	2.632470	-0.628410	0.836422
H	1.706718	2.222659	-0.552787
H	0.189600	-1.958414	-1.716974
O	1.226303	-1.744302	1.198818
H	0.957800	-2.241645	0.412101
O	1.453799	2.226580	1.425329
H	2.159063	1.558207	1.416021
H	0.534149	-1.068306	1.277824
H	0.643864	1.703871	1.339965
O	1.813956	1.783222	-1.411328
H	0.984207	1.304329	-1.510182
O	3.252322	0.101421	0.645214
H	2.962687	0.452338	-0.207530
O	-0.037858	-2.760303	-1.238222
H	-0.888746	-2.517166	-0.853132

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	O5	1.461766
B1	F2	1.413179
B1	F3	1.388893
B1	F4	1.421157
O5	H6	0.958564
H7	O18	0.976438
H8	O16	0.970411
H9	O20	0.961232
O10	H11	0.968694
O10	H14	0.970716
O12	H15	0.967733
O12	H13	0.971703
O16	H17	0.963117
O18	H19	0.966542
O20	H21	0.965101

Total SCF energy

	Value	Units
Total Energy	-781.17677067	Eh
Nuclear Repulsion	657.13360945	Eh
Electronic Energy	-1438.31038012	Eh
One Electron Energy	-2406.82496349	Eh
Two Electron Energy	968.51458337	Eh
Potential Energy	-1557.76298190	Eh
Kinetic Energy	776.58621123	Eh
Virial Ratio	2.00591120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.44194	-17.55891	-1.11697
y	-1.01919	0.47380	-0.54539
z	3.90539	-3.75178	0.15361
μ [Debye]			3.18350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17677067	Eh
Dispersion correction	-0.00811113	Eh
Final Single Point Energy	-781.11024485	Eh
Nuclear Repulsion	657.13360945	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.610629	0.124575	-0.137746
F	-0.746536	0.209494	-1.252274
F	-2.620132	1.072556	-0.240987
F	-2.199072	-1.169259	-0.138232
O	-0.797605	0.314138	1.062208
H	-1.359779	0.361678	1.837492
H	2.629137	-0.626433	0.830770
H	1.703437	2.229146	-0.551024
H	0.193287	-1.971554	-1.721715
O	1.225280	-1.740670	1.196838
H	0.954536	-2.241207	0.412836
O	1.455497	2.223421	1.424506
H	2.159169	1.552695	1.418723
H	0.533309	-1.064413	1.276002
H	0.643675	1.702655	1.344415
O	1.816197	1.781488	-1.404788
H	0.983491	1.309525	-1.508701
O	3.252218	0.100911	0.640760
H	2.964737	0.454925	-0.211731
O	-0.039728	-2.765691	-1.232659
H	-0.890936	-2.513661	-0.852115

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	O5	1.461791
B1	F2	1.412813
B1	F3	1.388677
B1	F4	1.421363
O5	H6	0.958835
H7	O18	0.976403
H8	O16	0.970580
H9	O20	0.961314
O10	H11	0.968761
O10	H14	0.970780
O12	H15	0.967815
O12	H13	0.972143
O16	H17	0.962780
O18	H19	0.966805
O20	H21	0.965861

Total SCF energy

	Value	Units
Total Energy	-781.17693773	Eh
Nuclear Repulsion	657.40073147	Eh
Electronic Energy	-1438.57766920	Eh
One Electron Energy	-2407.38606360	Eh
Two Electron Energy	968.80839440	Eh
Potential Energy	-1557.76245448	Eh
Kinetic Energy	776.58551675	Eh
Virial Ratio	2.00591232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.41806	-17.54659	-1.12853
y	-1.00759	0.47411	-0.53347
z	3.90089	-3.76031	0.14058
μ [Debye]			3.19291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17693773	Eh
Dispersion correction	-0.00811508	Eh
Final Single Point Energy	-781.11024095	Eh
Nuclear Repulsion	657.40073147	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.608433	0.125159	-0.138532
F	-0.742461	0.211801	-1.250911
F	-2.619788	1.071029	-0.244131
F	-2.195508	-1.169327	-0.139291
O	-0.798164	0.315561	1.062486
H	-1.362162	0.361915	1.836998
H	2.630740	-0.629220	0.826304
H	1.701728	2.230334	-0.548021
H	0.196360	-1.980888	-1.722530
O	1.224709	-1.737694	1.194843
H	0.950835	-2.243296	0.415013
O	1.455463	2.222460	1.428231
H	2.160140	1.552121	1.416253
H	0.530368	-1.063943	1.275705
H	0.643817	1.702049	1.344795
O	1.809657	1.792758	-1.407750
H	0.982562	1.311151	-1.506828
O	3.254167	0.098796	0.641338
H	2.971537	0.455082	-0.211913
O	-0.043901	-2.771265	-1.231506
H	-0.892116	-2.510255	-0.848013

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	O5	1.461244
B1	F2	1.412374
B1	F3	1.388762
B1	F4	1.421391
O5	H6	0.959224
H7	O18	0.976156
H8	O16	0.970698
H9	O20	0.961002
O10	H11	0.968904
O10	H14	0.970870
O12	H15	0.967759
O12	H13	0.972660
O16	H17	0.962210
O18	H19	0.966880
O20	H21	0.966779

Total SCF energy

	Value	Units
Total Energy	-781.17687762	Eh
Nuclear Repulsion	657.32825769	Eh
Electronic Energy	-1438.50513531	Eh
One Electron Energy	-2407.23046087	Eh
Two Electron Energy	968.72532556	Eh
Potential Energy	-1557.76123373	Eh
Kinetic Energy	776.58435611	Eh
Virial Ratio	2.00591374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.40798	-17.52640	-1.11842
y	-1.02124	0.47108	-0.55016
z	3.90862	-3.76135	0.14727
μ [Debye]			3.19016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17687762	Eh
Dispersion correction	-0.00811213	Eh
Final Single Point Energy	-781.11025012	Eh
Nuclear Repulsion	657.32825769	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.607730	0.124749	-0.139081
F	-0.742340	0.211826	-1.251626
F	-2.619714	1.070138	-0.244815
F	-2.194856	-1.169923	-0.141099
O	-0.798232	0.315131	1.062234
H	-1.362707	0.361198	1.836053
H	2.633449	-0.629309	0.828453
H	1.701884	2.231901	-0.546745
H	0.197022	-1.986271	-1.721713
O	1.224943	-1.737561	1.194557
H	0.950850	-2.242743	0.414738
O	1.456184	2.222233	1.430319
H	2.160839	1.552620	1.417323
H	0.531358	-1.063049	1.275294
H	0.644981	1.701621	1.344221
O	1.810356	1.795980	-1.406958
H	0.982583	1.315122	-1.508065
O	3.254866	0.099686	0.639449
H	2.968041	0.453881	-0.212737
O	-0.047980	-2.774562	-1.229944
H	-0.894250	-2.508342	-0.847330

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	O5	1.461058
B1	F2	1.412175
B1	F3	1.388903
B1	F4	1.421582
O5	H6	0.958932
H7	O18	0.976379
H8	O16	0.970443
H9	O20	0.960867
O10	H11	0.968738
O10	H14	0.970848
O12	H15	0.967729
O12	H13	0.972157
O16	H17	0.962629
O18	H19	0.966408
O20	H21	0.966147

Total SCF energy

	Value	Units
Total Energy	-781.17684802	Eh
Nuclear Repulsion	657.25259694	Eh
Electronic Energy	-1438.42944496	Eh
One Electron Energy	-2407.07161806	Eh
Two Electron Energy	968.64217310	Eh
Potential Energy	-1557.76369061	Eh
Kinetic Energy	776.58684259	Eh
Virial Ratio	2.00591049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.40705	-17.52170	-1.11465
y	-1.01707	0.46982	-0.54726
z	3.91495	-3.76703	0.14793
μ [Debye]			3.17859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17684802	Eh
Dispersion correction	-0.00810979	Eh
Final Single Point Energy	-781.11025321	Eh
Nuclear Repulsion	657.25259694	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF15_orca
B	-1.607730	0.124749	-0.139081
F	-0.742340	0.211826	-1.251626
F	-2.619714	1.070138	-0.244815
F	-2.194856	-1.169923	-0.141099
O	-0.798232	0.315131	1.062234
H	-1.362707	0.361198	1.836053
H	2.633449	-0.629309	0.828453
H	1.701884	2.231901	-0.546745
H	0.197022	-1.986271	-1.721713
O	1.224943	-1.737561	1.194557
H	0.950850	-2.242743	0.414738
O	1.456184	2.222233	1.430319
H	2.160839	1.552620	1.417323
H	0.531358	-1.063049	1.275294
H	0.644981	1.701621	1.344221
O	1.810356	1.795980	-1.406958
H	0.982583	1.315122	-1.508065
O	3.254866	0.099686	0.639449
H	2.968041	0.453881	-0.212737
O	-0.047980	-2.774562	-1.229944
H	-0.894250	-2.508342	-0.847330

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	O5	1.461058
B1	F2	1.412175
B1	F3	1.388903
B1	F4	1.421582
O5	H6	0.958932
H7	O18	0.976379
H8	O16	0.970443
H9	O20	0.960867
O10	H11	0.968738
O10	H14	0.970848
O12	H15	0.967729
O12	H13	0.972157
O16	H17	0.962629
O18	H19	0.966408
O20	H21	0.966147

Total SCF energy

	Value	Units
Total Energy	-781.17685400	Eh
Nuclear Repulsion	657.25259694	Eh
Electronic Energy	-1438.42945095	Eh
One Electron Energy	-2407.07215481	Eh
Two Electron Energy	968.64270386	Eh
Potential Energy	-1557.76405620	Eh
Kinetic Energy	776.58720220	Eh
Virial Ratio	2.00591003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.40705	-17.52177	-1.11472
y	-1.01707	0.46985	-0.54723
z	3.91495	-3.76708	0.14788
μ [Debye]			3.17871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.176854	Eh
Dispersion correction	-0.00810979	Eh
Final Single Point Energy	-781.1102592	Eh
Nuclear Repulsion	657.25259694	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges