/6H2O/6Agua-BF3/acidity/water CONF28

Title:	/6H2O/6Agua-BF3/acidity/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498495
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.716054	0.162162	0.301485
F	-1.210806	-0.755366	-0.638179
F	-0.983622	1.382447	0.178196
F	-3.055658	0.455782	-0.009622
O	-1.574736	-0.414149	1.617121
H	-1.939757	0.166326	2.294040
H	1.509764	-0.226956	1.753581
H	0.945113	1.234442	0.166450
H	1.223866	-2.235535	1.100958
O	1.974901	-1.133463	-1.577922
H	1.149462	-0.988831	-2.060187
O	1.746297	3.311674	-1.694891
H	1.978076	2.528311	-1.149944
H	1.750832	-1.814257	-0.904004
H	0.773104	3.239913	-1.773263
O	1.897528	1.069223	0.084533
H	1.953463	0.311436	-0.537730
O	1.051372	-0.905771	2.272408
H	0.104343	-0.713414	2.102830
O	1.266654	-2.902166	0.379919
H	0.339806	-3.058715	0.149363

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	1.443261
B1	F2	1.407161
B1	F3	1.428549
B1	F4	1.406250
O5	H6	0.963541
H7	O18	0.969585
H8	O16	0.970104
H9	O20	0.982917
O10	H14	0.983795
O10	H11	0.966875
O12	H13	0.982011
O12	H15	0.978977
O16	H17	0.982131
O18	H19	0.981133
O20	H21	0.967838

Solvation input


CPCM Dielectric	-0.11768976Eh
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	-781.26898237	Eh
Nuclear Repulsion	645.60820183	Eh
Electronic Energy	-1426.87718419	Eh
One Electron Energy	-2384.14736715	Eh
Two Electron Energy	957.27018295	Eh
Potential Energy	-1557.72759249	Eh
Kinetic Energy	776.45861012	Eh
Virial Ratio	2.00619527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.69965	-16.87920	-1.17955
y	-2.80419	2.19382	-0.61036
z	0.79215	-0.36109	0.43106
μ [Debye]			3.54916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26898237	Eh
Dispersion correction	-0.00770101	Eh
Final Single Point Energy	-781.20644688	Eh
CPCM Dielectric	-0.11768976	Eh
Nuclear Repulsion	645.60820183	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.715756	0.158520	0.299652
F	-1.216516	-0.760743	-0.637802
F	-0.979776	1.374933	0.173008
F	-3.053191	0.455653	-0.010721
O	-1.573751	-0.414731	1.616120
H	-1.935364	0.164610	2.294659
H	1.506219	-0.224516	1.741965
H	0.950372	1.228703	0.166231
H	1.206625	-2.236965	1.109547
O	1.970230	-1.126715	-1.577865
H	1.147854	-0.987389	-2.058503
O	1.750245	3.283155	-1.736850
H	1.955968	2.560131	-1.110493
H	1.744995	-1.809927	-0.906921
H	0.785792	3.256485	-1.770419
O	1.901900	1.074173	0.081212
H	1.961986	0.300894	-0.522291
O	1.060762	-0.902556	2.269423
H	0.109573	-0.726498	2.106032
O	1.262685	-2.895067	0.381931
H	0.343076	-3.059035	0.147255

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	1.442869
B1	F2	1.404673
B1	F3	1.427363
B1	F4	1.404760
O5	H6	0.962712
H7	O18	0.967668
H8	O16	0.967736
H9	O20	0.982683
O10	H14	0.983705
O10	H11	0.962667
O12	H13	0.978473
O12	H15	0.965405
O16	H17	0.982744
O18	H19	0.981047
O20	H21	0.963140

Solvation input


CPCM Dielectric	-0.11752286Eh
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	-781.26956618	Eh
Nuclear Repulsion	646.13223967	Eh
Electronic Energy	-1427.40180586	Eh
One Electron Energy	-2385.17413437	Eh
Two Electron Energy	957.77232852	Eh
Potential Energy	-1557.80638849	Eh
Kinetic Energy	776.53682231	Eh
Virial Ratio	2.00609468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.68225	-16.88712	-1.20487
y	-2.75239	2.17329	-0.57910
z	0.88258	-0.33506	0.54752
μ [Debye]			3.67186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26956618	Eh
Dispersion correction	-0.00770636	Eh
Final Single Point Energy	-781.20704879	Eh
CPCM Dielectric	-0.11752286	Eh
Nuclear Repulsion	646.13223967	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.715523	0.153388	0.297626
F	-1.222203	-0.768874	-0.636769
F	-0.974946	1.365623	0.167573
F	-3.050749	0.455151	-0.012389
O	-1.574474	-0.416708	1.615335
H	-1.932141	0.162354	2.295409
H	1.509321	-0.227256	1.737900
H	0.955494	1.227876	0.170578
H	1.202592	-2.233756	1.110102
O	1.967256	-1.119750	-1.572372
H	1.147074	-0.983855	-2.053336
O	1.747409	3.302994	-1.691974
H	1.938383	2.535665	-1.140841
H	1.740042	-1.805115	-0.904400
H	0.800620	3.262289	-1.799316
O	1.906205	1.078844	0.082379
H	1.966139	0.303146	-0.518720
O	1.065433	-0.904301	2.265849
H	0.114125	-0.727704	2.108582
O	1.255760	-2.893068	0.383491
H	0.338122	-3.053852	0.150437

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	1.442658
B1	F2	1.402507
B1	F3	1.426493
B1	F4	1.403566
O5	H6	0.962153
H7	O18	0.966518
H8	O16	0.966354
H9	O20	0.982590
O10	H14	0.983635
O10	H11	0.960465
O12	H13	0.963853
O12	H15	0.953724
O16	H17	0.983168
O18	H19	0.980258
O20	H21	0.960326

Solvation input


CPCM Dielectric	-0.11763702Eh
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	-781.26951504	Eh
Nuclear Repulsion	646.74323840	Eh
Electronic Energy	-1428.01275344	Eh
One Electron Energy	-2386.36501961	Eh
Two Electron Energy	958.35226616	Eh
Potential Energy	-1557.87648328	Eh
Kinetic Energy	776.60696824	Eh
Virial Ratio	2.00600374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.68449	-16.88358	-1.19909
y	-2.74060	2.11248	-0.62812
z	0.82866	-0.39251	0.43615
μ [Debye]			3.61488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26951504	Eh
Dispersion correction	-0.0077151	Eh
Final Single Point Energy	-781.20701269	Eh
CPCM Dielectric	-0.11763702	Eh
Nuclear Repulsion	646.7432384	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.715569	0.151371	0.297911
F	-1.221771	-0.771552	-0.636126
F	-0.974913	1.363847	0.167719
F	-3.051057	0.453337	-0.012161
O	-1.575040	-0.418700	1.615859
H	-1.932715	0.160766	2.295890
H	1.512864	-0.229778	1.741027
H	0.953766	1.229516	0.172527
H	1.208381	-2.232490	1.106625
O	1.967888	-1.120338	-1.571193
H	1.146205	-0.982476	-2.052152
O	1.754856	3.294732	-1.710411
H	1.939698	2.544137	-1.124612
H	1.740842	-1.804790	-0.902214
H	0.799620	3.271745	-1.801891
O	1.904263	1.073694	0.086619
H	1.960761	0.307470	-0.526163
O	1.064032	-0.907000	2.265685
H	0.114417	-0.723440	2.107979
O	1.254098	-2.895445	0.382489
H	0.333307	-3.051508	0.151756

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	1.442815
B1	F2	1.402872
B1	F3	1.426751
B1	F4	1.403872
O5	H6	0.962369
H7	O18	0.967133
H8	O16	0.967008
H9	O20	0.982839
O10	H14	0.983645
O10	H11	0.962024
O12	H13	0.969907
O12	H15	0.959882
O16	H17	0.982748
O18	H19	0.979966
O20	H21	0.962003

Solvation input


CPCM Dielectric	-0.11761559Eh
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	-781.26974301	Eh
Nuclear Repulsion	646.60560684	Eh
Electronic Energy	-1427.87534984	Eh
One Electron Energy	-2386.11073055	Eh
Two Electron Energy	958.23538070	Eh
Potential Energy	-1557.84293646	Eh
Kinetic Energy	776.57319345	Eh
Virial Ratio	2.00604779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.68038	-16.88550	-1.20513
y	-2.68841	2.11925	-0.56916
z	0.84613	-0.37656	0.46957
μ [Debye]			3.59174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26974301	Eh
Dispersion correction	-0.00771436	Eh
Final Single Point Energy	-781.20718125	Eh
CPCM Dielectric	-0.11761559	Eh
Nuclear Repulsion	646.60560684	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.715356	0.147262	0.297701
F	-1.222733	-0.777339	-0.635101
F	-0.973835	1.359037	0.165472
F	-3.050691	0.450194	-0.012178
O	-1.574628	-0.421195	1.616423
H	-1.931502	0.158666	2.296572
H	1.513925	-0.230045	1.738640
H	0.951224	1.225741	0.177082
H	1.203938	-2.233326	1.109076
O	1.965053	-1.115646	-1.568765
H	1.143242	-0.977909	-2.050433
O	1.760891	3.293554	-1.719428
H	1.941544	2.548232	-1.122579
H	1.738106	-1.801564	-0.901203
H	0.803660	3.278380	-1.809184
O	1.903244	1.079400	0.086442
H	1.963770	0.307834	-0.520314
O	1.067505	-0.907566	2.265538
H	0.117037	-0.727271	2.108958
O	1.250330	-2.893619	0.382048
H	0.329209	-3.049725	0.150406

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	1.442905
B1	F2	1.402742
B1	F3	1.426792
B1	F4	1.403892
O5	H6	0.962393
H7	O18	0.967444
H8	O16	0.967457
H9	O20	0.983213
O10	H14	0.983681
O10	H11	0.962470
O12	H13	0.971787
O12	H15	0.961550
O16	H17	0.983428
O18	H19	0.980007
O20	H21	0.962544

Solvation input


CPCM Dielectric	-0.11757131Eh
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	-781.26981179	Eh
Nuclear Repulsion	646.62774728	Eh
Electronic Energy	-1427.89755907	Eh
One Electron Energy	-2386.15374490	Eh
Two Electron Energy	958.25618583	Eh
Potential Energy	-1557.82221874	Eh
Kinetic Energy	776.55240696	Eh
Virial Ratio	2.00607481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.67522	-16.88594	-1.21072
y	-2.65661	2.08329	-0.57332
z	0.86003	-0.37090	0.48913
μ [Debye]			3.62489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26981179	Eh
Dispersion correction	-0.00771663	Eh
Final Single Point Energy	-781.20719803	Eh
CPCM Dielectric	-0.11757131	Eh
Nuclear Repulsion	646.62774728	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF28_orca
B	-1.715356	0.147262	0.297701
F	-1.222733	-0.777339	-0.635101
F	-0.973835	1.359037	0.165472
F	-3.050691	0.450194	-0.012178
O	-1.574628	-0.421195	1.616423
H	-1.931502	0.158666	2.296572
H	1.513925	-0.230045	1.738640
H	0.951224	1.225741	0.177082
H	1.203938	-2.233326	1.109076
O	1.965053	-1.115646	-1.568765
H	1.143242	-0.977909	-2.050433
O	1.760891	3.293554	-1.719428
H	1.941544	2.548232	-1.122579
H	1.738106	-1.801564	-0.901203
H	0.803660	3.278380	-1.809184
O	1.903244	1.079400	0.086442
H	1.963770	0.307834	-0.520314
O	1.067505	-0.907566	2.265538
H	0.117037	-0.727271	2.108958
O	1.250330	-2.893619	0.382048
H	0.329209	-3.049725	0.150406

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	1.442905
B1	F2	1.402742
B1	F3	1.426792
B1	F4	1.403892
O5	H6	0.962393
H7	O18	0.967444
H8	O16	0.967457
H9	O20	0.983213
O10	H14	0.983681
O10	H11	0.962470
O12	H13	0.971787
O12	H15	0.961550
O16	H17	0.983428
O18	H19	0.980007
O20	H21	0.962544

Solvation input


CPCM Dielectric	-0.11757267Eh
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	-781.26988050	Eh
Nuclear Repulsion	646.62774728	Eh
Electronic Energy	-1427.89762778	Eh
One Electron Energy	-2386.15764329	Eh
Two Electron Energy	958.26001551	Eh
Potential Energy	-1557.82676374	Eh
Kinetic Energy	776.55688324	Eh
Virial Ratio	2.00606909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.67522	-16.88605	-1.21084
y	-2.65661	2.08303	-0.57358
z	0.86003	-0.37092	0.48912
μ [Debye]			3.62539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2698805	Eh
Dispersion correction	-0.00771663	Eh
Final Single Point Energy	-781.20726674	Eh
CPCM Dielectric	-0.11757267	Eh
Nuclear Repulsion	646.62774728	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances