/9H2O/9Agua-BF3/acidity/gas CONF80

Title:	/9H2O/9Agua-BF3/acidity/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497932
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 )

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF80_orca
B	-1.326381	-1.352751	0.538205
F	-2.012217	-1.001422	-0.653800
F	-2.247630	-1.444580	1.570459
F	-0.719605	-2.621330	0.351201
O	-0.309879	-0.334363	0.797589
H	0.547503	-0.689489	1.066651
H	0.939195	-2.872933	-0.639561
H	0.145670	0.671811	-0.605055
H	2.446616	2.300030	0.502903
O	0.206520	-1.114553	-2.900049
H	-0.645000	-1.296134	-2.488824
O	1.448988	3.505625	1.396471
H	0.595672	3.044398	1.599993
H	0.833326	-1.659787	-2.380034
H	1.219382	4.119440	0.696817
O	0.401167	1.177053	-1.407701
H	0.385747	0.482162	-2.101321
O	1.733690	-2.635994	-1.134534
H	2.180821	-2.012720	-0.537852
O	2.804756	1.646309	-0.133526
H	2.075160	1.555927	-0.778990
O	-0.888155	2.252991	1.767548
H	-0.709734	1.299610	1.680775
H	-1.434559	2.427987	0.981348
O	-2.164182	2.229572	-0.803975
H	-2.549309	1.354323	-0.696075
H	-1.298287	2.030927	-1.202521
O	2.569315	-0.771094	0.843727
H	2.727327	0.154920	0.502685
H	3.184508	-0.905860	1.566238

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	F4	1.418605
B1	O5	1.462077
B1	F3	1.386608
B1	F2	1.419394
O5	H6	0.966236
H7	O18	0.965588
H8	O16	0.982237
H9	O20	0.980131
O10	H11	0.962894
O10	H14	0.980093
O12	H15	0.958647
O12	H13	0.991110
O16	H17	0.981947
O18	H19	0.971816
O20	H21	0.978316
O22	H23	0.973806
O22	H24	0.973289
O25	H27	0.973690
O25	H26	0.962302
O28	H29	0.999389
O28	H30	0.958460

Total SCF energy

	Value	Units
Total Energy	-1010.05174648	Eh
Nuclear Repulsion	1073.55570868	Eh
Electronic Energy	-2083.60745516	Eh
One Electron Energy	-3556.73596021	Eh
Two Electron Energy	1473.12850505	Eh
Potential Energy	-2014.04659253	Eh
Kinetic Energy	1003.99484605	Eh
Virial Ratio	2.00603280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.98294	-15.06612	0.91682
y	15.49468	-15.26893	0.22575
z	-4.36448	4.56990	0.20542
μ [Debye]			2.45612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05174648	Eh
Dispersion correction	-0.01351132	Eh
Final Single Point Energy	-1009.95389957	Eh
Nuclear Repulsion	1073.55570868	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF80_orca
B	-1.327597	-1.352858	0.537085
F	-2.012756	-1.000674	-0.655088
F	-2.248954	-1.445064	1.569171
F	-0.720338	-2.621223	0.349491
O	-0.311994	-0.333835	0.796781
H	0.545304	-0.688215	1.068653
H	0.939570	-2.874105	-0.638961
H	0.162986	0.667786	-0.601856
H	2.446058	2.301033	0.501378
O	0.202249	-1.114563	-2.899337
H	-0.648247	-1.301124	-2.488102
O	1.449465	3.506848	1.398120
H	0.597133	3.042848	1.599712
H	0.831663	-1.659614	-2.382299
H	1.219320	4.121000	0.698832
O	0.393722	1.178477	-1.408825
H	0.399606	0.479650	-2.098782
O	1.733019	-2.634022	-1.134822
H	2.180932	-2.013421	-0.536317
O	2.803866	1.647683	-0.135509
H	2.072751	1.555152	-0.779062
O	-0.888448	2.253207	1.768230
H	-0.710710	1.299745	1.681827
H	-1.433829	2.428855	0.981488
O	-2.166044	2.229748	-0.802314
H	-2.550242	1.353615	-0.697020
H	-1.302089	2.033857	-1.206171
O	2.570443	-0.770807	0.844740
H	2.723891	0.156989	0.505899
H	3.189694	-0.906895	1.561828

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	F4	1.418698
B1	O5	1.461951
B1	F3	1.386579
B1	F2	1.419420
O5	H6	0.966674
H7	O18	0.965960
H8	O16	0.982468
H9	O20	0.980060
O10	H11	0.962945
O10	H14	0.980087
O12	H15	0.958725
O12	H13	0.991164
O16	H17	0.982056
O18	H19	0.971586
O20	H21	0.978392
O22	H23	0.973728
O22	H24	0.973271
O25	H26	0.962447
O25	H27	0.973597
O28	H29	0.999582
O28	H30	0.957187

Total SCF energy

	Value	Units
Total Energy	-1010.05168110	Eh
Nuclear Repulsion	1073.46042626	Eh
Electronic Energy	-2083.51210736	Eh
One Electron Energy	-3556.55534202	Eh
Two Electron Energy	1473.04323466	Eh
Potential Energy	-2014.04585508	Eh
Kinetic Energy	1003.99417398	Eh
Virial Ratio	2.00603341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.02087	-15.07505	0.94582
y	15.48131	-15.26955	0.21176
z	-4.35243	4.55766	0.20523
μ [Debye]			2.51822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0516811	Eh
Dispersion correction	-0.01350848	Eh
Final Single Point Energy	-1009.95389613	Eh
Nuclear Repulsion	1073.46042626	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF80_orca
B	-1.327699	-1.353098	0.536913
F	-2.013154	-1.001180	-0.655095
F	-2.248715	-1.445356	1.569284
F	-0.720512	-2.621532	0.349229
O	-0.311843	-0.334213	0.796558
H	0.544842	-0.688782	1.070146
H	0.939414	-2.873853	-0.638912
H	0.152661	0.669626	-0.604311
H	2.446362	2.301454	0.501662
O	0.203968	-1.115462	-2.899656
H	-0.647157	-1.299134	-2.488355
O	1.449531	3.506557	1.398495
H	0.596575	3.043734	1.600118
H	0.831716	-1.661497	-2.381855
H	1.219871	4.121877	0.700050
O	0.398477	1.177053	-1.408383
H	0.391962	0.480892	-2.100609
O	1.733887	-2.634628	-1.133652
H	2.180503	-2.012748	-0.535603
O	2.804902	1.647918	-0.134583
H	2.075389	1.556714	-0.780006
O	-0.888636	2.253128	1.767884
H	-0.711382	1.299592	1.681751
H	-1.433908	2.428764	0.981029
O	-2.164707	2.229906	-0.803700
H	-2.549956	1.354455	-0.696397
H	-1.299841	2.031660	-1.204489
O	2.570069	-0.770341	0.846325
H	2.725488	0.155961	0.504560
H	3.192319	-0.907392	1.560378

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	F4	1.418741
B1	O5	1.462021
B1	F3	1.386568
B1	F2	1.419358
O5	H6	0.966684
H7	O18	0.966014
H8	O16	0.982059
H9	O20	0.980035
O10	H11	0.962973
O10	H14	0.979969
O12	H15	0.958743
O12	H13	0.991156
O16	H17	0.981763
O18	H19	0.971526
O20	H21	0.978304
O22	H23	0.973688
O22	H24	0.973299
O25	H27	0.973615
O25	H26	0.962468
O28	H29	0.999497
O28	H30	0.957000

Total SCF energy

	Value	Units
Total Energy	-1010.05170125	Eh
Nuclear Repulsion	1073.40206193	Eh
Electronic Energy	-2083.45376318	Eh
One Electron Energy	-3556.43629862	Eh
Two Electron Energy	1472.98253544	Eh
Potential Energy	-2014.04690690	Eh
Kinetic Energy	1003.99520565	Eh
Virial Ratio	2.00603239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.00570	-15.07624	0.92946
y	15.48992	-15.27106	0.21886
z	-4.35547	4.55793	0.20246
μ [Debye]			2.48108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05170125	Eh
Dispersion correction	-0.01350552	Eh
Final Single Point Energy	-1009.95393011	Eh
Nuclear Repulsion	1073.40206193	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF80_orca
B	-1.328837	-1.353414	0.535993
F	-2.014401	-1.000926	-0.655665
F	-2.249480	-1.446156	1.568641
F	-0.722039	-2.622001	0.347540
O	-0.312670	-0.334807	0.795693
H	0.542552	-0.689549	1.073491
H	0.939051	-2.873545	-0.637838
H	0.152883	0.669021	-0.605077
H	2.446802	2.302187	0.501298
O	0.203376	-1.118187	-2.900800
H	-0.647107	-1.299741	-2.487249
O	1.450021	3.506629	1.399845
H	0.596844	3.044163	1.601158
H	0.832170	-1.660701	-2.380734
H	1.220272	4.124122	0.703347
O	0.398268	1.176064	-1.409575
H	0.390316	0.479793	-2.101596
O	1.734322	-2.635731	-1.131964
H	2.179230	-2.010942	-0.535667
O	2.805490	1.649082	-0.135260
H	2.075761	1.557192	-0.780227
O	-0.889077	2.253441	1.767573
H	-0.712219	1.299878	1.681512
H	-1.433768	2.429323	0.980392
O	-2.164267	2.230146	-0.804203
H	-2.549912	1.354902	-0.696724
H	-1.299469	2.031326	-1.204851
O	2.571612	-0.769566	0.847415
H	2.725219	0.157044	0.506261
H	3.199485	-0.908978	1.556042

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	F4	1.418813
B1	O5	1.462053
B1	F3	1.386559
B1	F2	1.419258
O5	H6	0.966653
H7	O18	0.966008
H8	O16	0.982102
H9	O20	0.980005
O10	H11	0.962968
O10	H14	0.979884
O12	H15	0.958745
O12	H13	0.991117
O16	H17	0.981707
O18	H19	0.971532
O20	H21	0.978228
O22	H23	0.973636
O22	H24	0.973281
O25	H27	0.973614
O25	H26	0.962458
O28	H29	0.999293
O28	H30	0.956981

Total SCF energy

	Value	Units
Total Energy	-1010.05163765	Eh
Nuclear Repulsion	1073.20214799	Eh
Electronic Energy	-2083.25378564	Eh
One Electron Energy	-3556.02825020	Eh
Two Electron Energy	1472.77446456	Eh
Potential Energy	-2014.04654084	Eh
Kinetic Energy	1003.99490319	Eh
Virial Ratio	2.00603263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.01584	-15.08690	0.92894
y	15.49848	-15.27196	0.22652
z	-4.34417	4.55162	0.20745
μ [Debye]			2.48691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05163765	Eh
Dispersion correction	-0.01350034	Eh
Final Single Point Energy	-1009.95393286	Eh
Nuclear Repulsion	1073.20214799	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF80_orca
B	-1.328837	-1.353414	0.535993
F	-2.014401	-1.000926	-0.655665
F	-2.249480	-1.446156	1.568641
F	-0.722039	-2.622001	0.347540
O	-0.312670	-0.334807	0.795693
H	0.542552	-0.689549	1.073491
H	0.939051	-2.873545	-0.637838
H	0.152883	0.669021	-0.605077
H	2.446802	2.302187	0.501298
O	0.203376	-1.118187	-2.900800
H	-0.647107	-1.299741	-2.487249
O	1.450021	3.506629	1.399845
H	0.596844	3.044163	1.601158
H	0.832170	-1.660701	-2.380734
H	1.220272	4.124122	0.703347
O	0.398268	1.176064	-1.409575
H	0.390316	0.479793	-2.101596
O	1.734322	-2.635731	-1.131964
H	2.179230	-2.010942	-0.535667
O	2.805490	1.649082	-0.135260
H	2.075761	1.557192	-0.780227
O	-0.889077	2.253441	1.767573
H	-0.712219	1.299878	1.681512
H	-1.433768	2.429323	0.980392
O	-2.164267	2.230146	-0.804203
H	-2.549912	1.354902	-0.696724
H	-1.299469	2.031326	-1.204851
O	2.571612	-0.769566	0.847415
H	2.725219	0.157044	0.506261
H	3.199485	-0.908978	1.556042

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	F4	1.418813
B1	O5	1.462053
B1	F3	1.386559
B1	F2	1.419258
O5	H6	0.966653
H7	O18	0.966008
H8	O16	0.982102
H9	O20	0.980005
O10	H11	0.962968
O10	H14	0.979884
O12	H15	0.958745
O12	H13	0.991117
O16	H17	0.981707
O18	H19	0.971532
O20	H21	0.978228
O22	H23	0.973636
O22	H24	0.973281
O25	H27	0.973614
O25	H26	0.962458
O28	H29	0.999293
O28	H30	0.956981

Total SCF energy

	Value	Units
Total Energy	-1010.05163290	Eh
Nuclear Repulsion	1073.20214799	Eh
Electronic Energy	-2083.25378089	Eh
One Electron Energy	-3556.02814828	Eh
Two Electron Energy	1472.77436739	Eh
Potential Energy	-2014.04624017	Eh
Kinetic Energy	1003.99460726	Eh
Virial Ratio	2.00603293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.01584	-15.08689	0.92895
y	15.49848	-15.27203	0.22645
z	-4.34417	4.55159	0.20742
μ [Debye]			2.48688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0516329	Eh
Dispersion correction	-0.01350034	Eh
Final Single Point Energy	-1009.95392812	Eh
Nuclear Repulsion	1073.20214799	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