/9H2O/9Agua-BF3/acidity/gas CONF21

Title:	/9H2O/9Agua-BF3/acidity/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497880
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.067498	-1.741855	-0.199110
F	-1.240258	-1.686269	1.203535
F	-0.864759	-3.058300	-0.593484
F	-2.236889	-1.244154	-0.814592
O	0.082632	-0.890406	-0.521844
H	0.475718	-1.022211	-1.409536
H	1.786753	0.247097	-2.664802
H	-1.793956	-0.047558	2.258680
H	1.048329	0.932907	2.069652
O	-0.112727	1.882378	-0.511010
H	0.176730	2.026272	0.416313
O	1.921987	-0.638152	1.302241
H	1.918627	-1.434861	1.835268
H	-0.122646	0.904202	-0.577469
H	1.240352	-0.792618	0.589046
O	-1.964374	0.869104	2.507808
H	-2.410406	1.229430	1.716577
O	1.367811	-0.603693	-2.937441
H	0.671065	-0.345990	-3.543144
O	0.606365	1.791610	2.157078
H	-0.312492	1.558404	2.414102
O	2.251474	1.796859	-2.032292
H	1.413473	2.027610	-1.590466
H	2.863917	1.657532	-1.288737
O	-2.899480	1.606736	-0.031604
H	-2.928880	0.698620	-0.355583
H	-2.015480	1.908708	-0.304220
O	3.603866	1.409253	0.455169
H	3.193288	0.569880	0.728126
H	3.114157	2.066838	0.955593

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	1.414337
B1	F3	1.389123
B1	F4	1.412091
B1	O5	1.466943
O5	H6	0.979738
H7	O18	0.986756
H8	O16	0.965078
H9	O20	0.969715
O10	H14	0.980481
O10	H11	0.982048
O12	H15	0.998566
O12	H13	0.958579
O16	H17	0.977152
O18	H19	0.958510
O20	H21	0.982214
O22	H24	0.973331
O22	H23	0.975039
O25	H27	0.973120
O25	H26	0.964625
O28	H30	0.960550
O28	H29	0.973461

Total SCF energy

	Value	Units
Total Energy	-1010.05324911	Eh
Nuclear Repulsion	1071.37353452	Eh
Electronic Energy	-2081.42678363	Eh
One Electron Energy	-3552.11284175	Eh
Two Electron Energy	1470.68605813	Eh
Potential Energy	-2014.05534751	Eh
Kinetic Energy	1004.00209841	Eh
Virial Ratio	2.00602703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.14043	-12.48266	0.65777
y	18.66370	-18.77125	-0.10755
z	1.43954	-1.31990	0.11964
μ [Debye]			1.72120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05324911	Eh
Dispersion correction	-0.01353725	Eh
Final Single Point Energy	-1009.9559249	Eh
Nuclear Repulsion	1071.37353452	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.067251	-1.741167	-0.200371
F	-1.242985	-1.684986	1.201872
F	-0.863865	-3.058015	-0.593464
F	-2.236040	-1.244821	-0.818101
O	0.083082	-0.889829	-0.522963
H	0.476791	-1.022212	-1.410283
H	1.787500	0.241886	-2.659443
H	-1.794107	-0.046950	2.260351
H	1.049615	0.933008	2.069597
O	-0.110035	1.881921	-0.511640
H	0.177721	2.027882	0.416051
O	1.924156	-0.639067	1.299999
H	1.923938	-1.433082	1.835802
H	-0.130542	0.903699	-0.572006
H	1.234456	-0.795134	0.594742
O	-1.965278	0.870460	2.506332
H	-2.415541	1.226083	1.715385
O	1.367727	-0.605767	-2.940549
H	0.670133	-0.342864	-3.543022
O	0.605977	1.790905	2.156807
H	-0.311655	1.555810	2.416385
O	2.249934	1.796631	-2.034667
H	1.414788	2.031259	-1.589404
H	2.865494	1.657664	-1.293618
O	-2.899770	1.609403	-0.034297
H	-2.928948	0.698651	-0.351137
H	-2.013922	1.907932	-0.304824
O	3.602064	1.410033	0.451919
H	3.197180	0.570357	0.732428
H	3.116096	2.067647	0.955943

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	1.414328
B1	F3	1.389236
B1	F4	1.412097
B1	O5	1.467006
O5	H6	0.979729
H7	O18	0.986785
H8	O16	0.965115
H9	O20	0.969746
O10	H14	0.980297
O10	H11	0.982201
O12	H15	0.998714
O12	H13	0.957886
O16	H17	0.977140
O18	H19	0.958504
O20	H21	0.982191
O22	H24	0.973334
O22	H23	0.975079
O25	H27	0.973155
O25	H26	0.964732
O28	H30	0.960553
O28	H29	0.973485

Total SCF energy

	Value	Units
Total Energy	-1010.05320058	Eh
Nuclear Repulsion	1071.27207572	Eh
Electronic Energy	-2081.32527630	Eh
One Electron Energy	-3551.91445749	Eh
Two Electron Energy	1470.58918119	Eh
Potential Energy	-2014.05490632	Eh
Kinetic Energy	1004.00170574	Eh
Virial Ratio	2.00602738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.14217	-12.48260	0.65957
y	18.65781	-18.76447	-0.10665
z	1.48697	-1.32907	0.15790
μ [Debye]			1.74505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05320058	Eh
Dispersion correction	-0.01353248	Eh
Final Single Point Energy	-1009.95591736	Eh
Nuclear Repulsion	1071.27207572	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.067636	-1.741144	-0.199991
F	-1.243833	-1.684864	1.202195
F	-0.864157	-3.058037	-0.592969
F	-2.236219	-1.244511	-0.817950
O	0.082881	-0.889898	-0.521756
H	0.476382	-1.021791	-1.409292
H	1.786945	0.243957	-2.661958
H	-1.794969	-0.047540	2.259376
H	1.048646	0.933082	2.070368
O	-0.111936	1.882614	-0.510156
H	0.179231	2.026780	0.416722
O	1.922848	-0.638109	1.302583
H	1.924079	-1.434953	1.834173
H	-0.125441	0.904598	-0.574821
H	1.238341	-0.793650	0.592128
O	-1.965893	0.869285	2.507547
H	-2.413219	1.228016	1.716353
O	1.367845	-0.605105	-2.939373
H	0.669932	-0.344865	-3.542585
O	0.605947	1.791309	2.158518
H	-0.312736	1.557115	2.415133
O	2.250467	1.797329	-2.034038
H	1.413792	2.028388	-1.589663
H	2.864745	1.656959	-1.292262
O	-2.900067	1.607511	-0.033102
H	-2.928812	0.698270	-0.354144
H	-2.015559	1.908816	-0.304959
O	3.604596	1.409798	0.454143
H	3.195012	0.570461	0.728608
H	3.115517	2.067495	0.954979

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	1.414333
B1	F3	1.389260
B1	F4	1.412127
B1	O5	1.466916
O5	H6	0.979775
H7	O18	0.986666
H8	O16	0.965076
H9	O20	0.969694
O10	H14	0.980244
O10	H11	0.982174
O12	H15	0.998744
O12	H13	0.957888
O16	H17	0.977127
O18	H19	0.958474
O20	H21	0.982179
O22	H24	0.973279
O22	H23	0.975132
O25	H27	0.973163
O25	H26	0.964683
O28	H30	0.960521
O28	H29	0.973436

Total SCF energy

	Value	Units
Total Energy	-1010.05319281	Eh
Nuclear Repulsion	1071.19987706	Eh
Electronic Energy	-2081.25306987	Eh
One Electron Energy	-3551.75959420	Eh
Two Electron Energy	1470.50652433	Eh
Potential Energy	-2014.05502747	Eh
Kinetic Energy	1004.00183466	Eh
Virial Ratio	2.00602724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.14884	-12.48659	0.66225
y	18.65650	-18.76597	-0.10947
z	1.45991	-1.32923	0.13069
μ [Debye]			1.73820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05319281	Eh
Dispersion correction	-0.01353241	Eh
Final Single Point Energy	-1009.95593515	Eh
Nuclear Repulsion	1071.19987706	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.068380	-1.741215	-0.200202
F	-1.245817	-1.684129	1.201761
F	-0.864084	-3.058260	-0.592298
F	-2.236294	-1.244850	-0.819698
O	0.082509	-0.890173	-0.521003
H	0.476055	-1.022204	-1.408437
H	1.786513	0.245611	-2.665892
H	-1.796044	-0.047642	2.259131
H	1.048842	0.932134	2.072660
O	-0.110392	1.882697	-0.510330
H	0.175254	2.027544	0.418118
O	1.923211	-0.637903	1.302530
H	1.926066	-1.435410	1.833586
H	-0.124702	0.904594	-0.574119
H	1.238955	-0.793627	0.592005
O	-1.966041	0.869266	2.507674
H	-2.412754	1.228891	1.716568
O	1.367290	-0.604876	-2.938090
H	0.669245	-0.347486	-3.542356
O	0.606300	1.790674	2.158334
H	-0.312528	1.557487	2.415369
O	2.250673	1.796665	-2.034017
H	1.414005	2.028594	-1.590133
H	2.865282	1.659050	-1.292180
O	-2.900257	1.606935	-0.033532
H	-2.928610	0.698142	-0.355828
H	-2.015567	1.908784	-0.304104
O	3.604846	1.409582	0.453442
H	3.195799	0.570600	0.729657
H	3.117367	2.067812	0.955165

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	1.414299
B1	F3	1.389275
B1	F4	1.412153
B1	O5	1.466878
O5	H6	0.979719
H7	O18	0.986493
H8	O16	0.965087
H9	O20	0.969677
O10	H14	0.980285
O10	H11	0.982135
O12	H15	0.998650
O12	H13	0.958147
O16	H17	0.977104
O18	H19	0.958464
O20	H21	0.982185
O22	H24	0.973141
O22	H23	0.975109
O25	H27	0.973138
O25	H26	0.964667
O28	H30	0.960536
O28	H29	0.973399

Total SCF energy

	Value	Units
Total Energy	-1010.05318315	Eh
Nuclear Repulsion	1071.18747265	Eh
Electronic Energy	-2081.24065580	Eh
One Electron Energy	-3551.74876703	Eh
Two Electron Energy	1470.50811123	Eh
Potential Energy	-2014.05536215	Eh
Kinetic Energy	1004.00217900	Eh
Virial Ratio	2.00602688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.15364	-12.49157	0.66207
y	18.65939	-18.76588	-0.10649
z	1.46355	-1.33142	0.13213
μ [Debye]			1.73725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05318315	Eh
Dispersion correction	-0.01352914	Eh
Final Single Point Energy	-1009.95593265	Eh
Nuclear Repulsion	1071.18747265	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.068660	-1.741074	-0.200533
F	-1.247588	-1.683571	1.201211
F	-0.863843	-3.058266	-0.591945
F	-2.236109	-1.245240	-0.821373
O	0.082444	-0.890060	-0.520648
H	0.476262	-1.021986	-1.407984
H	1.786269	0.244501	-2.664142
H	-1.796329	-0.047502	2.259336
H	1.049042	0.932675	2.072615
O	-0.110650	1.882925	-0.509448
H	0.178412	2.027181	0.418008
O	1.923826	-0.637800	1.302469
H	1.928166	-1.435521	1.833162
H	-0.124597	0.904861	-0.573915
H	1.238345	-0.793601	0.593136
O	-1.966693	0.869451	2.507513
H	-2.414098	1.228270	1.716485
O	1.367162	-0.605377	-2.938622
H	0.668774	-0.346792	-3.541988
O	0.605687	1.790721	2.159271
H	-0.312671	1.556411	2.416745
O	2.250240	1.797207	-2.034551
H	1.413844	2.028601	-1.589844
H	2.865186	1.658291	-1.293214
O	-2.900324	1.607116	-0.034001
H	-2.928800	0.698073	-0.355618
H	-2.015754	1.908702	-0.305049
O	3.605559	1.409982	0.453277
H	3.195936	0.570979	0.728627
H	3.117718	2.068096	0.954780

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	1.414287
B1	F3	1.389298
B1	F4	1.412172
B1	O5	1.466881
O5	H6	0.979726
H7	O18	0.986551
H8	O16	0.965100
H9	O20	0.969699
O10	H14	0.980286
O10	H11	0.982111
O12	H15	0.998655
O12	H13	0.958130
O16	H17	0.977061
O18	H19	0.958469
O20	H21	0.982128
O22	H24	0.973158
O22	H23	0.975123
O25	H27	0.973080
O25	H26	0.964680
O28	H30	0.960525
O28	H29	0.973414

Total SCF energy

	Value	Units
Total Energy	-1010.05315390	Eh
Nuclear Repulsion	1071.10346788	Eh
Electronic Energy	-2081.15662178	Eh
One Electron Energy	-3551.57582697	Eh
Two Electron Energy	1470.41920520	Eh
Potential Energy	-2014.05529716	Eh
Kinetic Energy	1004.00214326	Eh
Virial Ratio	2.00602689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.15966	-12.49490	0.66476
y	18.65633	-18.76497	-0.10865
z	1.46917	-1.33523	0.13394
μ [Debye]			1.74562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0531539	Eh
Dispersion correction	-0.01352759	Eh
Final Single Point Energy	-1009.95593454	Eh
Nuclear Repulsion	1071.10346788	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF21_orca
B	-1.068660	-1.741074	-0.200533
F	-1.247588	-1.683571	1.201211
F	-0.863843	-3.058266	-0.591945
F	-2.236109	-1.245240	-0.821373
O	0.082444	-0.890060	-0.520648
H	0.476262	-1.021986	-1.407984
H	1.786269	0.244501	-2.664142
H	-1.796329	-0.047502	2.259336
H	1.049042	0.932675	2.072615
O	-0.110650	1.882925	-0.509448
H	0.178412	2.027181	0.418008
O	1.923826	-0.637800	1.302469
H	1.928166	-1.435521	1.833162
H	-0.124597	0.904861	-0.573915
H	1.238345	-0.793601	0.593136
O	-1.966693	0.869451	2.507513
H	-2.414098	1.228270	1.716485
O	1.367162	-0.605377	-2.938622
H	0.668774	-0.346792	-3.541988
O	0.605687	1.790721	2.159271
H	-0.312671	1.556411	2.416745
O	2.250240	1.797207	-2.034551
H	1.413844	2.028601	-1.589844
H	2.865186	1.658291	-1.293214
O	-2.900324	1.607116	-0.034001
H	-2.928800	0.698073	-0.355618
H	-2.015754	1.908702	-0.305049
O	3.605559	1.409982	0.453277
H	3.195936	0.570979	0.728627
H	3.117718	2.068096	0.954780

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	1.414287
B1	F3	1.389298
B1	F4	1.412172
B1	O5	1.466881
O5	H6	0.979726
H7	O18	0.986551
H8	O16	0.965100
H9	O20	0.969699
O10	H14	0.980286
O10	H11	0.982111
O12	H15	0.998655
O12	H13	0.958130
O16	H17	0.977061
O18	H19	0.958469
O20	H21	0.982128
O22	H24	0.973158
O22	H23	0.975123
O25	H27	0.973080
O25	H26	0.964680
O28	H30	0.960525
O28	H29	0.973414

Total SCF energy

	Value	Units
Total Energy	-1010.05315233	Eh
Nuclear Repulsion	1071.10346788	Eh
Electronic Energy	-2081.15662020	Eh
One Electron Energy	-3551.57580864	Eh
Two Electron Energy	1470.41918844	Eh
Potential Energy	-2014.05519258	Eh
Kinetic Energy	1004.00204026	Eh
Virial Ratio	2.00602699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	13.15966	-12.49494	0.66472
y	18.65633	-18.76493	-0.10860
z	1.46917	-1.33525	0.13392
μ [Debye]			1.74550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05315233	Eh
Dispersion correction	-0.01352759	Eh
Final Single Point Energy	-1009.95593297	Eh
Nuclear Repulsion	1071.10346788	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