/6H2O/6Agua-BF3/acidity/water CONF13

Title:	/6H2O/6Agua-BF3/acidity/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498471
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/water CONF13_orca
B	-1.639342	0.136183	-0.453249
F	-1.490475	1.184371	0.478801
F	-2.993907	0.024955	-0.800311
F	-0.925165	0.508876	-1.628015
O	-1.126637	-1.071839	0.135268
H	-1.435571	-1.856697	-0.329001
H	0.136526	1.736483	1.598849
H	1.286663	0.261685	2.674303
H	1.738536	-1.345362	1.297313
O	0.982736	-1.269856	-2.945309
H	0.319994	-0.702195	-2.530132
O	2.256453	0.968849	-0.496536
H	1.544689	1.141723	-1.121257
H	1.633229	-1.414359	-2.252410
H	2.122825	0.025469	-0.248682
O	1.373957	-0.659974	3.006938
H	0.472119	-1.004484	2.973572
O	1.063191	1.814036	1.851484
H	1.536428	1.601472	1.019059
O	1.673319	-1.562952	0.347307
H	0.719509	-1.463692	0.173114

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	1.402737
B1	F2	1.410524
B1	F4	1.424438
B1	O5	1.438241
O5	H6	0.962802
H7	O18	0.963611
H8	O16	0.983728
H9	O20	0.976786
O10	H14	0.961317
O10	H11	0.966353
O12	H13	0.962689
O12	H15	0.984507
O16	H17	0.965977
O18	H19	0.980851
O20	H21	0.974653

Solvation input


CPCM Dielectric	-0.11558765Eh
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	-781.27017115	Eh
Nuclear Repulsion	656.98607554	Eh
Electronic Energy	-1438.25624669	Eh
One Electron Energy	-2406.58871490	Eh
Two Electron Energy	968.33246821	Eh
Potential Energy	-1557.81043457	Eh
Kinetic Energy	776.54026341	Eh
Virial Ratio	2.00609100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.21899	-16.64989	-0.43090
y	-4.65531	3.84862	-0.80669
z	5.55562	-5.11767	0.43795
μ [Debye]			2.57741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27017115	Eh
Dispersion correction	-0.00821505	Eh
Final Single Point Energy	-781.20680761	Eh
CPCM Dielectric	-0.11558765	Eh
Nuclear Repulsion	656.98607554	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.642504	0.133911	-0.454698
F	-1.495022	1.185431	0.474364
F	-2.997968	0.020110	-0.798898
F	-0.930322	0.504512	-1.632578
O	-1.127745	-1.072278	0.136028
H	-1.430813	-1.857044	-0.330770
H	0.144020	1.735827	1.595446
H	1.274327	0.256724	2.667392
H	1.732550	-1.348983	1.300051
O	0.983417	-1.268955	-2.948829
H	0.323836	-0.698813	-2.536655
O	2.257333	0.970552	-0.500056
H	1.546008	1.143627	-1.125087
H	1.633989	-1.405304	-2.255409
H	2.121205	0.028576	-0.249574
O	1.376140	-0.661978	3.001274
H	0.474635	-1.002732	3.009511
O	1.069806	1.818322	1.852485
H	1.548646	1.600437	1.024418
O	1.670134	-1.566317	0.350198
H	0.717397	-1.462932	0.172516

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	1.403106
B1	F2	1.410887
B1	F4	1.425465
B1	O5	1.438341
O5	H6	0.962085
H7	O18	0.964341
H8	O16	0.982780
H9	O20	0.976397
O10	H14	0.960555
O10	H11	0.964363
O12	H13	0.962602
O12	H15	0.984170
O16	H17	0.963791
O18	H19	0.981049
O20	H21	0.974663

Solvation input


CPCM Dielectric	-0.11584938Eh
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	-781.27005972	Eh
Nuclear Repulsion	656.52718654	Eh
Electronic Energy	-1437.79724626	Eh
One Electron Energy	-2405.67957502	Eh
Two Electron Energy	967.88232877	Eh
Potential Energy	-1557.81709949	Eh
Kinetic Energy	776.54703977	Eh
Virial Ratio	2.00608208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.25178	-16.67624	-0.42446
y	-4.63126	3.83580	-0.79546
z	5.59034	-5.11657	0.47376
μ [Debye]			2.58886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27005972	Eh
Dispersion correction	-0.00819964	Eh
Final Single Point Energy	-781.20690116	Eh
CPCM Dielectric	-0.11584938	Eh
Nuclear Repulsion	656.52718654	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.647957	0.131018	-0.457068
F	-1.498977	1.186218	0.467901
F	-3.004976	0.014860	-0.796270
F	-0.939682	0.498416	-1.639474
O	-1.130198	-1.072638	0.136016
H	-1.425311	-1.857705	-0.334786
H	0.149475	1.737920	1.594227
H	1.281266	0.248955	2.663172
H	1.719167	-1.350367	1.308434
O	0.988458	-1.262201	-2.956511
H	0.326367	-0.696077	-2.545126
O	2.260605	0.969771	-0.502699
H	1.549934	1.144717	-1.127993
H	1.636468	-1.394134	-2.260258
H	2.121300	0.029334	-0.251181
O	1.380217	-0.666150	3.005646
H	0.476609	-0.996461	3.039544
O	1.075400	1.815936	1.853000
H	1.553960	1.606285	1.022891
O	1.664035	-1.570054	0.358299
H	0.712925	-1.464938	0.173390

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	1.403585
B1	F2	1.411102
B1	F4	1.426436
B1	O5	1.438267
O5	H6	0.961809
H7	O18	0.964566
H8	O16	0.982088
H9	O20	0.976759
O10	H14	0.960256
O10	H11	0.963379
O12	H13	0.962628
O12	H15	0.983407
O16	H17	0.962685
O18	H19	0.980844
O20	H21	0.974603

Solvation input


CPCM Dielectric	-0.11609251Eh
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	-781.26985257	Eh
Nuclear Repulsion	655.81919584	Eh
Electronic Energy	-1437.08904841	Eh
One Electron Energy	-2404.27165016	Eh
Two Electron Energy	967.18260174	Eh
Potential Energy	-1557.81968705	Eh
Kinetic Energy	776.54983448	Eh
Virial Ratio	2.00607819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.30113	-16.71886	-0.41773
y	-4.59100	3.82500	-0.76600
z	5.61888	-5.13061	0.48827
μ [Debye]			2.54138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26985257	Eh
Dispersion correction	-0.00817728	Eh
Final Single Point Energy	-781.20695544	Eh
CPCM Dielectric	-0.11609251	Eh
Nuclear Repulsion	655.81919584	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.674457	0.121202	-0.471174
F	-1.514105	1.191770	0.434522
F	-3.038060	-0.002974	-0.788129
F	-0.984659	0.472017	-1.672981
O	-1.145778	-1.071691	0.132906
H	-1.406097	-1.859302	-0.355498
H	0.170359	1.740502	1.586802
H	1.294633	0.235491	2.666935
H	1.667034	-1.362586	1.340798
O	1.009855	-1.236511	-2.987416
H	0.334946	-0.681100	-2.584132
O	2.274621	0.961942	-0.513545
H	1.565112	1.140659	-1.139187
H	1.655738	-1.337865	-2.283236
H	2.123479	0.029488	-0.250341
O	1.414807	-0.674733	3.011573
H	0.505897	-0.980416	3.180224
O	1.094994	1.811986	1.852148
H	1.576146	1.611926	1.022168
O	1.634659	-1.587529	0.388665
H	0.690000	-1.469543	0.180258

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	1.405451
B1	F2	1.411423
B1	F4	1.429417
B1	O5	1.437848
O5	H6	0.962619
H7	O18	0.964608
H8	O16	0.980676
H9	O20	0.978879
O10	H14	0.960889
O10	H11	0.962612
O12	H13	0.962689
O12	H15	0.980607
O16	H17	0.973654
O18	H19	0.979999
O20	H21	0.974543

Solvation input


CPCM Dielectric	-0.11752315Eh
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	-781.26877049	Eh
Nuclear Repulsion	652.75909355	Eh
Electronic Energy	-1434.02786404	Eh
One Electron Energy	-2398.24820835	Eh
Two Electron Energy	964.22034431	Eh
Potential Energy	-1557.79503319	Eh
Kinetic Energy	776.52626269	Eh
Virial Ratio	2.00610734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52841	-16.91601	-0.38761
y	-4.45415	3.78569	-0.66846
z	5.81372	-5.19806	0.61566
μ [Debye]			2.51125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26877049	Eh
Dispersion correction	-0.00807856	Eh
Final Single Point Energy	-781.20678126	Eh
CPCM Dielectric	-0.11752315	Eh
Nuclear Repulsion	652.75909355	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.673152	0.123363	-0.471044
F	-1.511949	1.192619	0.435380
F	-3.036123	0.000721	-0.789285
F	-0.982893	0.474276	-1.671269
O	-1.146031	-1.070506	0.132462
H	-1.409891	-1.858280	-0.353461
H	0.166987	1.737280	1.587944
H	1.295028	0.241685	2.674695
H	1.676053	-1.357505	1.340190
O	1.007705	-1.238192	-2.984011
H	0.331122	-0.683987	-2.579659
O	2.272761	0.959710	-0.511958
H	1.563624	1.137777	-1.138151
H	1.655832	-1.340982	-2.282037
H	2.122518	0.026481	-0.249277
O	1.411573	-0.669172	3.020675
H	0.511295	-0.987686	3.140653
O	1.091446	1.812608	1.851720
H	1.572920	1.604743	1.023815
O	1.637797	-1.585418	0.389161
H	0.692495	-1.466803	0.184802

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	1.404994
B1	F2	1.410992
B1	F4	1.428334
B1	O5	1.437845
O5	H6	0.962461
H7	O18	0.964301
H8	O16	0.981298
H9	O20	0.978705
O10	H14	0.960938
O10	H11	0.963539
O12	H13	0.962653
O12	H15	0.981066
O16	H17	0.962469
O18	H19	0.980026
O20	H21	0.974386

Solvation input


CPCM Dielectric	-0.11728848Eh
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	-781.26899922	Eh
Nuclear Repulsion	653.03701891	Eh
Electronic Energy	-1434.30601812	Eh
One Electron Energy	-2398.74112555	Eh
Two Electron Energy	964.43510743	Eh
Potential Energy	-1557.80942049	Eh
Kinetic Energy	776.54042127	Eh
Virial Ratio	2.00608929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.52258	-16.90317	-0.38059
y	-4.48456	3.79069	-0.69387
z	5.78905	-5.21627	0.57278
μ [Debye]			2.48315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26899922	Eh
Dispersion correction	-0.00809089	Eh
Final Single Point Energy	-781.20696346	Eh
CPCM Dielectric	-0.11728848	Eh
Nuclear Repulsion	653.03701891	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.679407	0.124769	-0.477388
F	-1.514082	1.197116	0.423735
F	-3.043170	0.002045	-0.791294
F	-0.993728	0.469856	-1.680673
O	-1.152013	-1.067208	0.129730
H	-1.410590	-1.856174	-0.356865
H	0.163460	1.733963	1.590400
H	1.306328	0.242705	2.678705
H	1.679726	-1.356289	1.343705
O	1.013050	-1.229637	-2.988125
H	0.327419	-0.686648	-2.581930
O	2.273861	0.951807	-0.508543
H	1.568147	1.131709	-1.138094
H	1.663587	-1.327517	-2.287849
H	2.121072	0.018464	-0.247776
O	1.423274	-0.669070	3.022712
H	0.524245	-0.983946	3.155500
O	1.088160	1.809413	1.852331
H	1.568430	1.601087	1.023977
O	1.633296	-1.588846	0.394463
H	0.688060	-1.464864	0.194704

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	1.404795
B1	F2	1.410419
B1	F4	1.427283
B1	O5	1.437896
O5	H6	0.962343
H7	O18	0.964039
H8	O16	0.981504
H9	O20	0.978417
O10	H14	0.960815
O10	H11	0.964324
O12	H13	0.962669
O12	H15	0.981057
O16	H17	0.961786
O18	H19	0.979913
O20	H21	0.974036

Solvation input


CPCM Dielectric	-0.11743604Eh
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	-781.26894022	Eh
Nuclear Repulsion	652.66042817	Eh
Electronic Energy	-1433.92936840	Eh
One Electron Energy	-2398.00042902	Eh
Two Electron Energy	964.07106062	Eh
Potential Energy	-1557.81726340	Eh
Kinetic Energy	776.54832317	Eh
Virial Ratio	2.00607897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.58045	-16.94562	-0.36517
y	-4.48719	3.80052	-0.68667
z	5.85478	-5.26073	0.59405
μ [Debye]			2.48754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26894022	Eh
Dispersion correction	-0.00807778	Eh
Final Single Point Energy	-781.20697694	Eh
CPCM Dielectric	-0.11743604	Eh
Nuclear Repulsion	652.66042817	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF13_orca
B	-1.679407	0.124769	-0.477388
F	-1.514082	1.197116	0.423735
F	-3.043170	0.002045	-0.791294
F	-0.993728	0.469856	-1.680673
O	-1.152013	-1.067208	0.129730
H	-1.410590	-1.856174	-0.356865
H	0.163460	1.733963	1.590400
H	1.306328	0.242705	2.678705
H	1.679726	-1.356289	1.343705
O	1.013050	-1.229637	-2.988125
H	0.327419	-0.686648	-2.581930
O	2.273861	0.951807	-0.508543
H	1.568147	1.131709	-1.138094
H	1.663587	-1.327517	-2.287849
H	2.121072	0.018464	-0.247776
O	1.423274	-0.669070	3.022712
H	0.524245	-0.983946	3.155500
O	1.088160	1.809413	1.852331
H	1.568430	1.601087	1.023977
O	1.633296	-1.588846	0.394463
H	0.688060	-1.464864	0.194704

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	1.404795
B1	F2	1.410419
B1	F4	1.427283
B1	O5	1.437896
O5	H6	0.962343
H7	O18	0.964039
H8	O16	0.981504
H9	O20	0.978417
O10	H14	0.960815
O10	H11	0.964324
O12	H13	0.962669
O12	H15	0.981057
O16	H17	0.961786
O18	H19	0.979913
O20	H21	0.974036

Solvation input


CPCM Dielectric	-0.11743631Eh
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	-781.26892408	Eh
Nuclear Repulsion	652.66042817	Eh
Electronic Energy	-1433.92935226	Eh
One Electron Energy	-2397.99957084	Eh
Two Electron Energy	964.07021858	Eh
Potential Energy	-1557.81603365	Eh
Kinetic Energy	776.54710957	Eh
Virial Ratio	2.00608053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.58045	-16.94554	-0.36509
y	-4.48719	3.80048	-0.68671
z	5.85478	-5.26050	0.59428
μ [Debye]			2.48789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26892408	Eh
Dispersion correction	-0.00807778	Eh
Final Single Point Energy	-781.20696079	Eh
CPCM Dielectric	-0.11743631	Eh
Nuclear Repulsion	652.66042817	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