/9H2O/9Agua-BF3/acidity/water CONF150

Title:	/9H2O/9Agua-BF3/acidity/water CONF150_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497792
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/water CONF150_orca
B	-1.193009	-1.218594	0.502062
F	-2.504550	-1.337345	1.006522
F	-0.473047	-0.342746	1.331544
F	-0.591275	-2.496992	0.566648
O	-1.175191	-0.688409	-0.847026
H	-1.621794	-1.271619	-1.469287
H	1.918509	0.430311	2.035298
H	-1.069784	2.536663	-0.127841
H	3.819299	-1.056939	-2.155935
O	1.112733	0.381059	-2.301648
H	1.449434	1.055151	-1.666065
O	1.997173	2.163033	-0.458062
H	2.305534	1.527147	0.224754
H	0.368053	-0.031630	-1.834651
H	1.151269	2.487499	-0.105786
O	-0.613213	2.726451	0.720143
H	-0.497435	1.853502	1.111833
O	2.707711	0.359644	1.490597
H	2.640687	-0.538768	1.090646
O	2.984257	-1.530065	-2.210268
H	2.303085	-0.817886	-2.292696
O	-3.545166	1.607244	1.641272
H	-3.314044	0.687725	1.484174
H	-2.741488	2.088416	1.425742
O	-1.817766	1.941200	-1.622326
H	-1.706900	1.006304	-1.368566
H	-1.110589	2.089933	-2.257627
O	2.491989	-2.113711	0.398114
H	2.662565	-1.948139	-0.557323
H	1.552653	-2.320538	0.453233

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	1.414410
B1	O5	1.449639
B1	F2	1.410220
B1	F3	1.404812
O5	H6	0.962703
H7	O18	0.961526
H8	O16	0.981608
H9	O20	0.961299
O10	H14	0.971054
O10	H11	0.985765
O12	H15	0.972075
O12	H13	0.982688
O16	H17	0.963777
O18	H19	0.985696
O20	H21	0.988933
O22	H24	0.961186
O22	H23	0.961048
O25	H26	0.975047
O25	H27	0.962200
O28	H29	0.984566
O28	H30	0.963415

Solvation input


CPCM Dielectric	-0.12926383Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14062302	Eh
Nuclear Repulsion	1052.57362419	Eh
Electronic Energy	-2062.71424722	Eh
One Electron Energy	-3513.44975572	Eh
Two Electron Energy	1450.73550851	Eh
Potential Energy	-2014.10506093	Eh
Kinetic Energy	1003.96443791	Eh
Virial Ratio	2.00615180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.21997	-11.60322	0.61675
y	12.55138	-12.93201	-0.38063
z	-8.94996	7.45796	-1.49200
μ [Debye]			4.21609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14062302	Eh
Dispersion correction	-0.0127219	Eh
Final Single Point Energy	-1010.0542076	Eh
CPCM Dielectric	-0.12926383	Eh
Nuclear Repulsion	1052.57362419	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF150_orca
B	-1.195026	-1.217320	0.502707
F	-2.506839	-1.338849	1.006519
F	-0.478736	-0.337677	1.332051
F	-0.589313	-2.492863	0.570871
O	-1.177335	-0.689125	-0.845672
H	-1.621768	-1.273094	-1.469335
H	1.917535	0.432531	2.032993
H	-1.069986	2.535115	-0.124380
H	3.822147	-1.058302	-2.156976
O	1.111100	0.380645	-2.302324
H	1.444671	1.057386	-1.667662
O	1.999448	2.163050	-0.459192
H	2.306292	1.525615	0.222395
H	0.367102	-0.032385	-1.834646
H	1.155387	2.489100	-0.105252
O	-0.609140	2.725910	0.721159
H	-0.498570	1.853429	1.115929
O	2.707807	0.359821	1.489095
H	2.639272	-0.538276	1.088784
O	2.985374	-1.530215	-2.209560
H	2.305482	-0.816871	-2.292033
O	-3.547671	1.606252	1.633686
H	-3.314773	0.685642	1.483889
H	-2.739222	2.085240	1.426794
O	-1.818496	1.941656	-1.621892
H	-1.707371	1.006126	-1.368602
H	-1.107976	2.091586	-2.254053
O	2.492832	-2.114930	0.397964
H	2.664260	-1.949581	-0.557351
H	1.553218	-2.321715	0.451565

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	1.413699
B1	O5	1.448250
B1	F2	1.410478
B1	F3	1.405224
O5	H6	0.963066
H7	O18	0.962103
H8	O16	0.981691
H9	O20	0.962110
O10	H14	0.971004
O10	H11	0.985923
O12	H15	0.971607
O12	H13	0.982363
O16	H17	0.963998
O18	H19	0.985659
O20	H21	0.988896
O22	H24	0.962197
O22	H23	0.961355
O25	H26	0.975562
O25	H27	0.962780
O28	H29	0.984558
O28	H30	0.963591

Solvation input


CPCM Dielectric	-0.12936398Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14067090	Eh
Nuclear Repulsion	1052.55389101	Eh
Electronic Energy	-2062.69456191	Eh
One Electron Energy	-3513.41544666	Eh
Two Electron Energy	1450.72088475	Eh
Potential Energy	-2014.09846680	Eh
Kinetic Energy	1003.95779590	Eh
Virial Ratio	2.00615850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.23919	-11.61759	0.62161
y	12.53251	-12.91832	-0.38580
z	-8.95173	7.46989	-1.48184
μ [Debye]			4.20058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1406709	Eh
Dispersion correction	-0.01272131	Eh
Final Single Point Energy	-1010.05424174	Eh
CPCM Dielectric	-0.12936398	Eh
Nuclear Repulsion	1052.55389101	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF150_orca
B	-1.201753	-1.214143	0.504998
F	-2.514851	-1.338882	1.006867
F	-0.491688	-0.328629	1.335219
F	-0.591258	-2.485470	0.580430
O	-1.182311	-0.690194	-0.841974
H	-1.623356	-1.274276	-1.468597
H	1.915567	0.436838	2.026969
H	-1.059821	2.534344	-0.119160
H	3.827168	-1.057423	-2.157940
O	1.107594	0.380295	-2.304609
H	1.442488	1.056528	-1.669966
O	2.001281	2.165260	-0.462511
H	2.309254	1.526783	0.217076
H	0.365708	-0.032674	-1.833667
H	1.158928	2.490032	-0.104780
O	-0.607359	2.724789	0.730884
H	-0.493009	1.850338	1.120748
O	2.706587	0.361744	1.483280
H	2.638466	-0.537606	1.086021
O	2.989794	-1.530391	-2.208882
H	2.308953	-0.818331	-2.292392
O	-3.548357	1.600643	1.632649
H	-3.318113	0.680589	1.473378
H	-2.740458	2.078677	1.416742
O	-1.818284	1.943012	-1.617740
H	-1.708337	1.006102	-1.366556
H	-1.104388	2.093128	-2.247175
O	2.496800	-2.117375	0.396959
H	2.667576	-1.951735	-0.558450
H	1.556900	-2.324053	0.449687

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	1.412327
B1	O5	1.445418
B1	F2	1.411261
B1	F3	1.406270
O5	H6	0.963498
H7	O18	0.962782
H8	O16	0.981614
H9	O20	0.963062
O10	H14	0.970940
O10	H11	0.986011
O12	H15	0.971085
O12	H13	0.982008
O16	H17	0.964227
O18	H19	0.985538
O20	H21	0.988710
O22	H24	0.963241
O22	H23	0.961706
O25	H26	0.976208
O25	H27	0.963520
O28	H29	0.984585
O28	H30	0.963799

Solvation input


CPCM Dielectric	-0.12961546Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14068187	Eh
Nuclear Repulsion	1052.36589731	Eh
Electronic Energy	-2062.50657918	Eh
One Electron Energy	-3513.02508354	Eh
Two Electron Energy	1450.51850436	Eh
Potential Energy	-2014.09306526	Eh
Kinetic Energy	1003.95238340	Eh
Virial Ratio	2.00616394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.31634	-11.66004	0.65630
y	12.48788	-12.89110	-0.40322
z	-9.00245	7.48510	-1.51735
μ [Debye]			4.32528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14068187	Eh
Dispersion correction	-0.01272018	Eh
Final Single Point Energy	-1010.05425966	Eh
CPCM Dielectric	-0.12961546	Eh
Nuclear Repulsion	1052.36589731	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF150_orca
B	-1.205758	-1.212855	0.506688
F	-2.519746	-1.337543	1.007424
F	-0.497085	-0.326468	1.337841
F	-0.595248	-2.483700	0.584175
O	-1.184702	-0.689984	-0.840006
H	-1.625211	-1.273306	-1.467449
H	1.914633	0.437788	2.023372
H	-1.061126	2.534555	-0.113242
H	3.828960	-1.056580	-2.158007
O	1.107003	0.379500	-2.305473
H	1.442772	1.055424	-1.671251
O	2.002999	2.166176	-0.465365
H	2.311247	1.528354	0.214910
H	0.365330	-0.032911	-1.833805
H	1.160885	2.491196	-0.107229
O	-0.602756	2.724662	0.733436
H	-0.491215	1.850418	1.124613
O	2.705864	0.362782	1.480377
H	2.638933	-0.536922	1.083924
O	2.992430	-1.530413	-2.209122
H	2.310748	-0.819639	-2.292940
O	-3.551814	1.597803	1.622105
H	-3.318648	0.676876	1.472238
H	-2.740413	2.074137	1.416728
O	-1.816612	1.943957	-1.615197
H	-1.708048	1.007193	-1.363485
H	-1.102335	2.092415	-2.244269
O	2.499123	-2.118085	0.396571
H	2.670300	-1.952405	-0.558831
H	1.559227	-2.324509	0.448787

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	1.412011
B1	O5	1.444791
B1	F2	1.411683
B1	F3	1.406668
O5	H6	0.963326
H7	O18	0.962557
H8	O16	0.981380
H9	O20	0.962763
O10	H14	0.970893
O10	H11	0.985825
O12	H15	0.971110
O12	H13	0.982144
O16	H17	0.964242
O18	H19	0.985455
O20	H21	0.988390
O22	H24	0.963040
O22	H23	0.961734
O25	H26	0.976049
O25	H27	0.963308
O28	H29	0.984654
O28	H30	0.963713

Solvation input


CPCM Dielectric	-0.12960631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14063859	Eh
Nuclear Repulsion	1052.24288289	Eh
Electronic Energy	-2062.38352147	Eh
One Electron Energy	-3512.78035572	Eh
Two Electron Energy	1450.39683425	Eh
Potential Energy	-2014.09826902	Eh
Kinetic Energy	1003.95763043	Eh
Virial Ratio	2.00615863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.35589	-11.69134	0.66456
y	12.47240	-12.88243	-0.41003
z	-9.00722	7.50671	-1.50051
μ [Debye]			4.29954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14063859	Eh
Dispersion correction	-0.01271798	Eh
Final Single Point Energy	-1010.05426659	Eh
CPCM Dielectric	-0.12960631	Eh
Nuclear Repulsion	1052.24288289	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF150_orca
B	-1.205758	-1.212855	0.506688
F	-2.519746	-1.337543	1.007424
F	-0.497085	-0.326468	1.337841
F	-0.595248	-2.483700	0.584175
O	-1.184702	-0.689984	-0.840006
H	-1.625211	-1.273306	-1.467449
H	1.914633	0.437788	2.023372
H	-1.061126	2.534555	-0.113242
H	3.828960	-1.056580	-2.158007
O	1.107003	0.379500	-2.305473
H	1.442772	1.055424	-1.671251
O	2.002999	2.166176	-0.465365
H	2.311247	1.528354	0.214910
H	0.365330	-0.032911	-1.833805
H	1.160885	2.491196	-0.107229
O	-0.602756	2.724662	0.733436
H	-0.491215	1.850418	1.124613
O	2.705864	0.362782	1.480377
H	2.638933	-0.536922	1.083924
O	2.992430	-1.530413	-2.209122
H	2.310748	-0.819639	-2.292940
O	-3.551814	1.597803	1.622105
H	-3.318648	0.676876	1.472238
H	-2.740413	2.074137	1.416728
O	-1.816612	1.943957	-1.615197
H	-1.708048	1.007193	-1.363485
H	-1.102335	2.092415	-2.244269
O	2.499123	-2.118085	0.396571
H	2.670300	-1.952405	-0.558831
H	1.559227	-2.324509	0.448787

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	1.412011
B1	O5	1.444791
B1	F2	1.411683
B1	F3	1.406668
O5	H6	0.963326
H7	O18	0.962557
H8	O16	0.981380
H9	O20	0.962763
O10	H14	0.970893
O10	H11	0.985825
O12	H15	0.971110
O12	H13	0.982144
O16	H17	0.964242
O18	H19	0.985455
O20	H21	0.988390
O22	H24	0.963040
O22	H23	0.961734
O25	H26	0.976049
O25	H27	0.963308
O28	H29	0.984654
O28	H30	0.963713

Solvation input


CPCM Dielectric	-0.12960561Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.14062093	Eh
Nuclear Repulsion	1052.24288289	Eh
Electronic Energy	-2062.38350382	Eh
One Electron Energy	-3512.77949466	Eh
Two Electron Energy	1450.39599084	Eh
Potential Energy	-2014.09710758	Eh
Kinetic Energy	1003.95648664	Eh
Virial Ratio	2.00615976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.35589	-11.69127	0.66462
y	12.47240	-12.88254	-0.41014
z	-9.00722	7.50661	-1.50062
μ [Debye]			4.29992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14062093	Eh
Dispersion correction	-0.01271798	Eh
Final Single Point Energy	-1010.05424894	Eh
CPCM Dielectric	-0.12960561	Eh
Nuclear Repulsion	1052.24288289	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results