/6H2O/6Agua-BF3/acidity/gas CONF19

Title:	/6H2O/6Agua-BF3/acidity/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498525
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 CONF19_orca
B	-1.855543	-0.047884	-0.134243
F	-1.308026	-0.503807	-1.356971
F	-1.403693	1.279045	0.066520
F	-3.251019	-0.056956	-0.212951
O	-1.407232	-0.902391	0.962955
H	-2.164760	-1.343151	1.346814
H	1.285123	0.623883	1.990639
H	0.534862	1.765809	0.229622
H	1.370102	-1.612776	1.586433
O	1.677696	-0.659410	-1.294596
H	0.756018	-0.604497	-1.577032
O	3.525574	1.768208	-2.083190
H	3.034984	2.164101	-1.357513
H	1.656300	-1.327491	-0.575731
H	3.165958	0.876500	-2.111368
O	1.477813	1.595660	0.353531
H	1.626777	0.806120	-0.202926
O	0.968567	-0.040019	2.628360
H	0.046842	-0.159425	2.362790
O	1.187100	-2.264413	0.884569
H	0.236734	-2.124962	0.755822

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	1.416056
B1	F4	1.397723
B1	F2	1.415169
B1	O5	1.461167
O5	H6	0.956800
H7	O18	0.973479
H8	O16	0.966158
H9	O20	0.975056
O10	H14	0.981609
O10	H11	0.965544
O12	H13	0.961258
O12	H15	0.961905
O16	H17	0.977347
O18	H19	0.966624
O20	H21	0.969133

Total SCF energy

	Value	Units
Total Energy	-781.17602668	Eh
Nuclear Repulsion	651.06952562	Eh
Electronic Energy	-1432.24555230	Eh
One Electron Energy	-2394.81237313	Eh
Two Electron Energy	962.56682083	Eh
Potential Energy	-1557.74004537	Eh
Kinetic Energy	776.56401869	Eh
Virial Ratio	2.00593899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.98357	-18.98281	-0.99923
y	-1.67777	1.03251	-0.64527
z	3.98196	-3.37729	0.60467
μ [Debye]			3.39162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17602668	Eh
Dispersion correction	-0.00814091	Eh
Final Single Point Energy	-781.10933582	Eh
Nuclear Repulsion	651.06952562	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.854974	-0.049469	-0.139687
F	-1.308584	-0.508586	-1.361364
F	-1.402024	1.276769	0.057394
F	-3.250026	-0.058258	-0.216364
O	-1.404516	-0.901208	0.958944
H	-2.161882	-1.339686	1.346427
H	1.288132	0.626984	1.989932
H	0.536678	1.765262	0.236144
H	1.371335	-1.617696	1.588210
O	1.672170	-0.658871	-1.294538
H	0.749758	-0.601564	-1.574333
O	3.511591	1.773164	-2.090035
H	3.039361	2.160578	-1.347781
H	1.651527	-1.327570	-0.575799
H	3.168154	0.874926	-2.105832
O	1.481226	1.598461	0.351547
H	1.625339	0.802346	-0.197039
O	0.974681	-0.037132	2.629007
H	0.052453	-0.158072	2.366197
O	1.185431	-2.263156	0.881943
H	0.234344	-2.125063	0.758574

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	1.415243
B1	F4	1.397185
B1	F2	1.414859
B1	O5	1.461288
O5	H6	0.957084
H7	O18	0.973508
H8	O16	0.966080
H9	O20	0.974675
O10	H14	0.981922
O10	H11	0.965615
O12	H13	0.961266
O12	H15	0.961785
O16	H17	0.977504
O18	H19	0.966540
O20	H21	0.968946

Total SCF energy

	Value	Units
Total Energy	-781.17606994	Eh
Nuclear Repulsion	651.21707712	Eh
Electronic Energy	-1432.39314706	Eh
One Electron Energy	-2395.10913179	Eh
Two Electron Energy	962.71598473	Eh
Potential Energy	-1557.74340307	Eh
Kinetic Energy	776.56733314	Eh
Virial Ratio	2.00593475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.99049	-18.97765	-0.98716
y	-1.67358	1.01035	-0.66323
z	4.05916	-3.40948	0.64968
μ [Debye]			3.44452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17606994	Eh
Dispersion correction	-0.00814361	Eh
Final Single Point Energy	-781.10933152	Eh
Nuclear Repulsion	651.21707712	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.853506	-0.051280	-0.145158
F	-1.308641	-0.514444	-1.365679
F	-1.399440	1.274424	0.047697
F	-3.248161	-0.059761	-0.219937
O	-1.401561	-0.900104	0.955513
H	-2.159083	-1.335627	1.346495
H	1.294520	0.626605	1.992730
H	0.540651	1.769164	0.237141
H	1.374695	-1.620134	1.586415
O	1.667893	-0.660258	-1.290332
H	0.746271	-0.598268	-1.572269
O	3.511487	1.772700	-2.082939
H	3.033136	2.161412	-1.346162
H	1.643173	-1.331777	-0.574042
H	3.159179	0.878843	-2.110121
O	1.483173	1.595491	0.357621
H	1.625850	0.804283	-0.198460
O	0.978848	-0.035523	2.632743
H	0.057251	-0.155856	2.368048
O	1.182175	-2.266245	0.883157
H	0.232258	-2.121474	0.759120

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	1.414518
B1	F4	1.396684
B1	F2	1.414592
B1	O5	1.461586
O5	H6	0.957281
H7	O18	0.973488
H8	O16	0.965932
H9	O20	0.974215
O10	H14	0.982151
O10	H11	0.965773
O12	H13	0.960602
O12	H15	0.961166
O16	H17	0.977544
O18	H19	0.966377
O20	H21	0.968858

Total SCF energy

	Value	Units
Total Energy	-781.17611326	Eh
Nuclear Repulsion	651.35012089	Eh
Electronic Energy	-1432.52623415	Eh
One Electron Energy	-2395.37518424	Eh
Two Electron Energy	962.84895009	Eh
Potential Energy	-1557.74965044	Eh
Kinetic Energy	776.57353719	Eh
Virial Ratio	2.00592677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.97397	-18.96809	-0.99412
y	-1.63698	0.99553	-0.64144
z	4.08721	-3.45792	0.62929
μ [Debye]			3.40614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17611326	Eh
Dispersion correction	-0.00814581	Eh
Final Single Point Energy	-781.10935263	Eh
Nuclear Repulsion	651.35012089	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.850851	-0.052145	-0.148802
F	-1.305938	-0.518602	-1.368278
F	-1.398064	1.274544	0.040569
F	-3.245495	-0.061945	-0.224363
O	-1.399789	-0.899014	0.954331
H	-2.157631	-1.332628	1.346075
H	1.300794	0.625568	1.993789
H	0.544456	1.771430	0.236289
H	1.376423	-1.623653	1.584375
O	1.663149	-0.658453	-1.288847
H	0.741416	-0.603152	-1.571649
O	3.508891	1.773775	-2.078708
H	3.027328	2.162179	-1.343543
H	1.642160	-1.328134	-0.570590
H	3.151618	0.881750	-2.112401
O	1.485885	1.594137	0.360101
H	1.626426	0.800757	-0.193833
O	0.982785	-0.034355	2.635105
H	0.061647	-0.153516	2.368794
O	1.177239	-2.269111	0.882573
H	0.227711	-2.117262	0.760605

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	1.414560
B1	F4	1.396724
B1	F2	1.414791
B1	O5	1.462035
O5	H6	0.956979
H7	O18	0.973609
H8	O16	0.965946
H9	O20	0.974072
O10	H14	0.982246
O10	H11	0.965726
O12	H13	0.960848
O12	H15	0.961503
O16	H17	0.977776
O18	H19	0.966238
O20	H21	0.969298

Total SCF energy

	Value	Units
Total Energy	-781.17618736	Eh
Nuclear Repulsion	651.47437634	Eh
Electronic Energy	-1432.65056370	Eh
One Electron Energy	-2395.61972536	Eh
Two Electron Energy	962.96916166	Eh
Potential Energy	-1557.74663740	Eh
Kinetic Energy	776.57045003	Eh
Virial Ratio	2.00593087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.95693	-18.95343	-0.99650
y	-1.62057	0.98485	-0.63572
z	4.11790	-3.49324	0.62466
μ [Debye]			3.39817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17618736	Eh
Dispersion correction	-0.00815081	Eh
Final Single Point Energy	-781.10935861	Eh
Nuclear Repulsion	651.47437634	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.848678	-0.052798	-0.151703
F	-1.302751	-0.521211	-1.370242
F	-1.397204	1.274673	0.035865
F	-3.243423	-0.063964	-0.228506
O	-1.398108	-0.898086	0.953159
H	-2.156176	-1.330652	1.345209
H	1.303125	0.628489	1.995648
H	0.547649	1.772502	0.237564
H	1.375225	-1.629079	1.587462
O	1.660853	-0.657932	-1.286539
H	0.739521	-0.602587	-1.570977
O	3.502400	1.776903	-2.079308
H	3.024443	2.161807	-1.339386
H	1.638903	-1.332084	-0.572734
H	3.147878	0.883497	-2.111885
O	1.488554	1.592453	0.361342
H	1.626894	0.800607	-0.195644
O	0.987431	-0.033704	2.635775
H	0.065636	-0.152125	2.371615
O	1.173748	-2.270162	0.882669
H	0.224237	-2.114371	0.762218

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	1.414634
B1	F4	1.396903
B1	F2	1.415021
B1	O5	1.462274
O5	H6	0.956809
H7	O18	0.973614
H8	O16	0.965940
H9	O20	0.973814
O10	H14	0.982080
O10	H11	0.965826
O12	H13	0.961290
O12	H15	0.961728
O16	H17	0.977953
O18	H19	0.966183
O20	H21	0.969717

Total SCF energy

	Value	Units
Total Energy	-781.17625750	Eh
Nuclear Repulsion	651.59005938	Eh
Electronic Energy	-1432.76631688	Eh
One Electron Energy	-2395.86047135	Eh
Two Electron Energy	963.09415447	Eh
Potential Energy	-1557.74433534	Eh
Kinetic Energy	776.56807785	Eh
Virial Ratio	2.00593403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.94164	-18.93709	-0.99545
y	-1.61140	0.97609	-0.63531
z	4.14790	-3.51796	0.62994
μ [Debye]			3.40200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1762575	Eh
Dispersion correction	-0.00815242	Eh
Final Single Point Energy	-781.10936423	Eh
Nuclear Repulsion	651.59005938	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.848294	-0.052916	-0.152727
F	-1.300538	-0.520864	-1.370703
F	-1.397396	1.274510	0.035719
F	-3.243086	-0.064669	-0.230922
O	-1.397761	-0.897621	0.952375
H	-2.156055	-1.330373	1.344152
H	1.305615	0.626126	1.993200
H	0.548926	1.771442	0.239114
H	1.374539	-1.629264	1.587796
O	1.662152	-0.660373	-1.286318
H	0.740282	-0.599008	-1.568285
O	3.498861	1.779485	-2.079805
H	3.022326	2.161636	-1.337594
H	1.637365	-1.334459	-0.572755
H	3.146580	0.885336	-2.111938
O	1.490471	1.592266	0.358417
H	1.625876	0.797804	-0.196006
O	0.988721	-0.031520	2.637567
H	0.067414	-0.151709	2.372622
O	1.171361	-2.271865	0.885042
H	0.222795	-2.111788	0.762651

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	1.414525
B1	F4	1.397032
B1	F2	1.415089
B1	O5	1.462107
O5	H6	0.956960
H7	O18	0.973719
H8	O16	0.965839
H9	O20	0.973694
O10	H14	0.981926
O10	H11	0.965979
O12	H13	0.961250
O12	H15	0.961580
O16	H17	0.978207
O18	H19	0.966151
O20	H21	0.969733

Total SCF energy

	Value	Units
Total Energy	-781.17626418	Eh
Nuclear Repulsion	651.56552659	Eh
Electronic Energy	-1432.74179078	Eh
One Electron Energy	-2395.79420796	Eh
Two Electron Energy	963.05241718	Eh
Potential Energy	-1557.74502856	Eh
Kinetic Energy	776.56876437	Eh
Virial Ratio	2.00593315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.93639	-18.93443	-0.99804
y	-1.61118	0.97496	-0.63622
z	4.15753	-3.52510	0.63243
μ [Debye]			3.41096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17626418	Eh
Dispersion correction	-0.00815445	Eh
Final Single Point Energy	-781.1093684	Eh
Nuclear Repulsion	651.56552659	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF19_orca
B	-1.848294	-0.052916	-0.152727
F	-1.300538	-0.520864	-1.370703
F	-1.397396	1.274510	0.035719
F	-3.243086	-0.064669	-0.230922
O	-1.397761	-0.897621	0.952375
H	-2.156055	-1.330373	1.344152
H	1.305615	0.626126	1.993200
H	0.548926	1.771442	0.239114
H	1.374539	-1.629264	1.587796
O	1.662152	-0.660373	-1.286318
H	0.740282	-0.599008	-1.568285
O	3.498861	1.779485	-2.079805
H	3.022326	2.161636	-1.337594
H	1.637365	-1.334459	-0.572755
H	3.146580	0.885336	-2.111938
O	1.490471	1.592266	0.358417
H	1.625876	0.797804	-0.196006
O	0.988721	-0.031520	2.637567
H	0.067414	-0.151709	2.372622
O	1.171361	-2.271865	0.885042
H	0.222795	-2.111788	0.762651

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	1.414525
B1	F4	1.397032
B1	F2	1.415089
B1	O5	1.462107
O5	H6	0.956960
H7	O18	0.973719
H8	O16	0.965839
H9	O20	0.973694
O10	H14	0.981926
O10	H11	0.965979
O12	H13	0.961250
O12	H15	0.961580
O16	H17	0.978207
O18	H19	0.966151
O20	H21	0.969733

Total SCF energy

	Value	Units
Total Energy	-781.17625283	Eh
Nuclear Repulsion	651.56552659	Eh
Electronic Energy	-1432.74177942	Eh
One Electron Energy	-2395.79392760	Eh
Two Electron Energy	963.05214817	Eh
Potential Energy	-1557.74432301	Eh
Kinetic Energy	776.56807019	Eh
Virial Ratio	2.00593404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.93639	-18.93445	-0.99806
y	-1.61118	0.97497	-0.63622
z	4.15753	-3.52508	0.63244
μ [Debye]			3.41102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17625283	Eh
Dispersion correction	-0.00815445	Eh
Final Single Point Energy	-781.10935704	Eh
Nuclear Repulsion	651.56552659	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