/6H2O/6Agua-BF3/basicity/water CONF45

Title:	/6H2O/6Agua-BF3/basicity/water CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498276
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.269615	-0.444500	0.620632
F	-0.707552	-1.219360	-0.004741
F	0.222444	0.864167	0.074012
F	0.004358	-0.382949	1.990711
O	1.622500	-0.945041	0.376737
H	-1.354087	1.575382	0.144704
H	2.209305	-0.837703	-0.864330
H	5.619097	-0.625520	-2.186316
H	-2.074724	0.592192	2.953899
H	-3.688460	0.499904	-1.962104
O	2.681887	-0.766548	-1.824639
H	2.232660	-0.064951	-2.319915
O	-2.297220	1.801888	0.306062
H	-2.471992	1.610665	1.312509
H	3.677820	-0.488235	-1.715564
H	-2.877015	1.144828	-0.261247
O	-2.703140	1.290933	2.732595
H	-2.422116	2.047691	3.261662
O	5.091780	-0.102472	-1.571245
H	5.393045	-0.371739	-0.695332
O	-3.690965	0.218440	-1.038936
H	-3.243800	-0.637011	-1.037466
H	1.762947	-1.841085	0.710401

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	1.396877
B1	F3	1.419024
B1	O5	1.462985
B1	F2	1.395118
O5	H23	0.966412
H6	O13	0.983281
H7	O11	1.072656
H8	O19	0.964342
H9	O17	0.965464
H10	O21	0.965126
O11	H15	1.039826
O11	H12	0.969196
O13	H16	1.043901
O13	H14	1.039253
O17	H18	0.965178
O19	H20	0.964619
O21	H22	0.965275

Solvation input


CPCM Dielectric	-0.14693063Eh
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	-782.16179610	Eh
Nuclear Repulsion	649.15368931	Eh
Electronic Energy	-1431.31548541	Eh
One Electron Energy	-2364.32055166	Eh
Two Electron Energy	933.00506625	Eh
Potential Energy	-1559.39762965	Eh
Kinetic Energy	777.23583355	Eh
Virial Ratio	2.00633780

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.45601	-0.07492	2.38109
y	3.10215	-3.12535	-0.02319
z	-6.21581	4.04655	-2.16925
μ [Debye]			8.18751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1617961	Eh
Dispersion correction	-0.00741954	Eh
Final Single Point Energy	-782.10022811	Eh
CPCM Dielectric	-0.14693063	Eh
Nuclear Repulsion	649.15368931	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.268915	-0.446813	0.621259
F	-0.704352	-1.224317	-0.007170
F	0.218691	0.863392	0.076807
F	0.002169	-0.389361	1.991457
O	1.624156	-0.942457	0.377985
H	-1.355208	1.578398	0.149837
H	2.207883	-0.837632	-0.865727
H	5.616709	-0.631338	-2.186239
H	-2.076967	0.593422	2.951695
H	-3.684871	0.495528	-1.962515
O	2.680661	-0.763376	-1.825986
H	2.231855	-0.062219	-2.321837
O	-2.299199	1.804969	0.307382
H	-2.479235	1.612323	1.312877
H	3.675906	-0.486023	-1.716574
H	-2.874485	1.147024	-0.262882
O	-2.704859	1.293564	2.733650
H	-2.420792	2.048944	3.262933
O	5.089873	-0.104936	-1.572887
H	5.391324	-0.372464	-0.696174
O	-3.685533	0.215732	-1.038835
H	-3.230814	-0.635697	-1.037186
H	1.764710	-1.837692	0.710527

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	1.397103
B1	F3	1.419714
B1	O5	1.463394
B1	F2	1.395236
O5	H23	0.965290
H6	O13	0.983501
H7	O11	1.072907
H8	O19	0.964809
H9	O17	0.965397
H10	O21	0.965127
O11	H15	1.038946
O11	H12	0.968977
O13	H16	1.043574
O13	H14	1.039493
O17	H18	0.965108
O19	H20	0.964919
O21	H22	0.965248

Solvation input


CPCM Dielectric	-0.14699266Eh
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	-782.16180498	Eh
Nuclear Repulsion	649.08572955	Eh
Electronic Energy	-1431.24753454	Eh
One Electron Energy	-2364.17025137	Eh
Two Electron Energy	932.92271683	Eh
Potential Energy	-1559.39689366	Eh
Kinetic Energy	777.23508868	Eh
Virial Ratio	2.00633877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.46480	-0.07951	2.38528
y	3.13015	-3.14540	-0.01525
z	-6.22119	4.04956	-2.17163
μ [Debye]			8.19933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16180498	Eh
Dispersion correction	-0.00741947	Eh
Final Single Point Energy	-782.10025308	Eh
CPCM Dielectric	-0.14699266	Eh
Nuclear Repulsion	649.08572955	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.267641	-0.451247	0.623655
F	-0.702560	-1.233061	-0.004274
F	0.212626	0.859637	0.078634
F	0.001512	-0.394650	1.994220
O	1.625495	-0.940719	0.379170
H	-1.356693	1.581338	0.149544
H	2.207178	-0.831633	-0.866603
H	5.612993	-0.635315	-2.189056
H	-2.082490	0.595754	2.952112
H	-3.666509	0.488198	-1.965377
O	2.676627	-0.757448	-1.828520
H	2.228864	-0.057148	-2.326107
O	-2.299670	1.811030	0.310025
H	-2.477445	1.617746	1.316100
H	3.672051	-0.483189	-1.721034
H	-2.874580	1.153493	-0.259987
O	-2.710971	1.294916	2.733065
H	-2.431105	2.049572	3.265580
O	5.085864	-0.108998	-1.575165
H	5.387539	-0.379445	-0.699116
O	-3.672752	0.212097	-1.040555
H	-3.213400	-0.636963	-1.034657
H	1.766538	-1.834993	0.711213

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	1.397310
B1	F3	1.420736
B1	O5	1.463941
B1	F2	1.395284
O5	H23	0.964299
H6	O13	0.983727
H7	O11	1.072926
H8	O19	0.965265
H9	O17	0.965297
H10	O21	0.965177
O11	H15	1.038094
O11	H12	0.968764
O13	H16	1.042972
O13	H14	1.039783
O17	H18	0.965092
O19	H20	0.965200
O21	H22	0.965371

Solvation input


CPCM Dielectric	-0.14703373Eh
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	-782.16180326	Eh
Nuclear Repulsion	649.06146790	Eh
Electronic Energy	-1431.22327116	Eh
One Electron Energy	-2364.11601105	Eh
Two Electron Energy	932.89273989	Eh
Potential Energy	-1559.39590361	Eh
Kinetic Energy	777.23410034	Eh
Virial Ratio	2.00634005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.48219	-0.08565	2.39654
y	3.17653	-3.17577	0.00075
z	-6.24114	4.06945	-2.17169
μ [Debye]			8.22052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16180326	Eh
Dispersion correction	-0.00741923	Eh
Final Single Point Energy	-782.10028324	Eh
CPCM Dielectric	-0.14703373	Eh
Nuclear Repulsion	649.0614679	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.266421	-0.456300	0.627218
F	-0.699260	-1.243790	-0.000064
F	0.204169	0.855198	0.082220
F	-0.000161	-0.401409	1.997665
O	1.627344	-0.937845	0.380995
H	-1.355657	1.590086	0.160935
H	2.201831	-0.825653	-0.869696
H	5.606264	-0.645137	-2.193303
H	-2.093753	0.598517	2.952353
H	-3.643840	0.479999	-1.969908
O	2.668314	-0.748867	-1.832205
H	2.224158	-0.045690	-2.328844
O	-2.300609	1.817617	0.314184
H	-2.485156	1.623894	1.319659
H	3.666049	-0.482599	-1.724679
H	-2.863427	1.153711	-0.258906
O	-2.720534	1.299533	2.734002
H	-2.439048	2.052902	3.267470
O	5.080901	-0.114588	-1.581528
H	5.382379	-0.384000	-0.705039
O	-3.652873	0.205548	-1.044524
H	-3.186603	-0.639847	-1.036732
H	1.770247	-1.832318	0.712457

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	1.397213
B1	F3	1.421592
B1	O5	1.464453
B1	F2	1.395049
O5	H23	0.964557
H6	O13	0.983966
H7	O11	1.072346
H8	O19	0.965276
H9	O17	0.965378
H10	O21	0.965267
O11	H15	1.038237
O11	H12	0.968702
O13	H16	1.042098
O13	H14	1.040464
O17	H18	0.965084
O19	H20	0.965249
O21	H22	0.965485

Solvation input


CPCM Dielectric	-0.14715529Eh
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	-782.16182149	Eh
Nuclear Repulsion	649.08112767	Eh
Electronic Energy	-1431.24294916	Eh
One Electron Energy	-2364.14456047	Eh
Two Electron Energy	932.90161131	Eh
Potential Energy	-1559.39345468	Eh
Kinetic Energy	777.23163319	Eh
Virial Ratio	2.00634327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.50743	-0.09017	2.41726
y	3.23041	-3.21255	0.01786
z	-6.26728	4.10014	-2.16714
μ [Debye]			8.25202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16182149	Eh
Dispersion correction	-0.00741993	Eh
Final Single Point Energy	-782.10032168	Eh
CPCM Dielectric	-0.14715529	Eh
Nuclear Repulsion	649.08112767	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.266707	-0.456833	0.629279
F	-0.696702	-1.246271	0.001337
F	0.202094	0.854851	0.085519
F	-0.000874	-0.403598	1.999325
O	1.628396	-0.935663	0.382725
H	-1.355781	1.588540	0.164693
H	2.199704	-0.823044	-0.870049
H	5.602542	-0.650755	-2.196001
H	-2.098666	0.599393	2.953400
H	-3.634171	0.477136	-1.973190
O	2.664297	-0.745946	-1.832815
H	2.219130	-0.042388	-2.328141
O	-2.300369	1.818977	0.315898
H	-2.487961	1.624815	1.321060
H	3.662932	-0.479847	-1.727442
H	-2.863592	1.156939	-0.258422
O	-2.724452	1.301295	2.734690
H	-2.442563	2.054239	3.268643
O	5.079764	-0.117440	-1.584779
H	5.379787	-0.386888	-0.707954
O	-3.644046	0.202319	-1.047968
H	-3.171879	-0.639799	-1.038371
H	1.773080	-1.831079	0.712753

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	1.396947
B1	F3	1.421395
B1	O5	1.464331
B1	F2	1.394876
O5	H23	0.965206
H6	O13	0.983977
H7	O11	1.071778
H8	O19	0.965046
H9	O17	0.965458
H10	O21	0.965224
O11	H15	1.038838
O11	H12	0.968770
O13	H16	1.041805
O13	H14	1.040788
O17	H18	0.965138
O19	H20	0.965110
O21	H22	0.965503

Solvation input


CPCM Dielectric	-0.14719780Eh
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	-782.16184843	Eh
Nuclear Repulsion	649.14335806	Eh
Electronic Energy	-1431.30520649	Eh
One Electron Energy	-2364.26158490	Eh
Two Electron Energy	932.95637840	Eh
Potential Energy	-1559.39378565	Eh
Kinetic Energy	777.23193722	Eh
Virial Ratio	2.00634291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.50589	-0.08878	2.41712
y	3.24181	-3.21852	0.02329
z	-6.28360	4.11591	-2.16769
μ [Debye]			8.25278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16184843	Eh
Dispersion correction	-0.00742144	Eh
Final Single Point Energy	-782.10032733	Eh
CPCM Dielectric	-0.1471978	Eh
Nuclear Repulsion	649.14335806	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF45_orca
B	0.266707	-0.456833	0.629279
F	-0.696702	-1.246271	0.001337
F	0.202094	0.854851	0.085519
F	-0.000874	-0.403598	1.999325
O	1.628396	-0.935663	0.382725
H	-1.355781	1.588540	0.164693
H	2.199704	-0.823044	-0.870049
H	5.602542	-0.650755	-2.196001
H	-2.098666	0.599393	2.953400
H	-3.634171	0.477136	-1.973190
O	2.664297	-0.745946	-1.832815
H	2.219130	-0.042388	-2.328141
O	-2.300369	1.818977	0.315898
H	-2.487961	1.624815	1.321060
H	3.662932	-0.479847	-1.727442
H	-2.863592	1.156939	-0.258422
O	-2.724452	1.301295	2.734690
H	-2.442563	2.054239	3.268643
O	5.079764	-0.117440	-1.584779
H	5.379787	-0.386888	-0.707954
O	-3.644046	0.202319	-1.047968
H	-3.171879	-0.639799	-1.038371
H	1.773080	-1.831079	0.712753

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	1.396947
B1	F3	1.421395
B1	O5	1.464331
B1	F2	1.394876
O5	H23	0.965206
H6	O13	0.983977
H7	O11	1.071778
H8	O19	0.965046
H9	O17	0.965458
H10	O21	0.965224
O11	H15	1.038838
O11	H12	0.968770
O13	H16	1.041805
O13	H14	1.040788
O17	H18	0.965138
O19	H20	0.965110
O21	H22	0.965503

Solvation input


CPCM Dielectric	-0.14719504Eh
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	-782.16184910	Eh
Nuclear Repulsion	649.14335806	Eh
Electronic Energy	-1431.30520716	Eh
One Electron Energy	-2364.26134983	Eh
Two Electron Energy	932.95614267	Eh
Potential Energy	-1559.39336333	Eh
Kinetic Energy	777.23151423	Eh
Virial Ratio	2.00634346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.50589	-0.08797	2.41792
y	3.24181	-3.21838	0.02343
z	-6.28360	4.11639	-2.16721
μ [Debye]			8.25348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1618491	Eh
Dispersion correction	-0.00742144	Eh
Final Single Point Energy	-782.100328	Eh
CPCM Dielectric	-0.14719504	Eh
Nuclear Repulsion	649.14335806	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