/6H2O/6Agua-BF3/basicity/water CONF39

Title:	/6H2O/6Agua-BF3/basicity/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498262
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF39_orca
B	0.031594	-0.908629	0.071163
F	-0.997409	-1.597380	-0.576734
F	0.129250	0.399354	-0.480260
F	-0.260604	-0.799610	1.430518
O	1.328906	-1.546749	-0.139675
H	-1.229446	1.371626	-0.175007
H	2.234546	-1.140974	-1.078355
H	5.484481	0.613026	-1.114964
H	-1.187854	1.478490	2.894318
H	-3.293602	-0.818531	-0.260242
O	2.977967	-0.827968	-1.789170
H	2.532276	-0.311496	-2.476757
O	-2.071916	1.791849	0.121210
H	-1.971251	1.956195	1.145697
H	3.662079	-0.201796	-1.327219
H	-2.811735	1.075549	-0.019526
O	-1.794167	2.165164	2.586450
H	-2.631652	1.967979	3.024904
O	4.632815	0.701230	-0.667578
H	4.790872	0.373693	0.228223
O	-3.806455	0.000067	-0.217498
H	-4.189742	0.098273	-1.097746
H	1.310783	-2.507985	-0.061941

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	1.394672
B1	O5	1.461050
B1	F3	1.422822
B1	F2	1.397496
O5	H23	0.964544
H6	O13	0.986959
H7	O11	1.075130
H8	O19	0.966059
H9	O17	0.966395
H10	O21	0.966927
O11	H12	0.968586
O11	H15	1.036098
O13	H14	1.042457
O13	H16	1.039338
O17	H18	0.965663
O19	H20	0.966810
O21	H22	0.965085

Solvation input


CPCM Dielectric	-0.14412091Eh
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	-782.16172286	Eh
Nuclear Repulsion	654.68322968	Eh
Electronic Energy	-1436.84495254	Eh
One Electron Energy	-2375.26213817	Eh
Two Electron Energy	938.41718563	Eh
Potential Energy	-1559.38477512	Eh
Kinetic Energy	777.22305226	Eh
Virial Ratio	2.00635425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.47997	-1.69617	1.78380
y	6.63986	-6.28376	0.35609
z	-0.98942	0.21282	-0.77660
μ [Debye]			5.02728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16172286	Eh
Dispersion correction	-0.00748941	Eh
Final Single Point Energy	-782.0997603	Eh
CPCM Dielectric	-0.14412091	Eh
Nuclear Repulsion	654.68322968	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF39_orca
B	0.033454	-0.910270	0.072652
F	-0.996358	-1.597448	-0.576280
F	0.132661	0.398766	-0.476243
F	-0.258734	-0.804729	1.432312
O	1.330432	-1.548751	-0.138935
H	-1.228418	1.374142	-0.175742
H	2.233701	-1.141545	-1.079472
H	5.486707	0.605998	-1.112072
H	-1.191463	1.479048	2.895004
H	-3.292529	-0.816993	-0.261336
O	2.975019	-0.824579	-1.790493
H	2.527890	-0.308499	-2.478043
O	-2.070957	1.792345	0.120843
H	-1.970832	1.956315	1.145101
H	3.659545	-0.198609	-1.328307
H	-2.809917	1.075266	-0.019692
O	-1.795856	2.165899	2.586184
H	-2.633443	1.969376	3.024003
O	4.633764	0.699560	-0.670267
H	4.786530	0.378395	0.227175
O	-3.804653	0.000539	-0.217508
H	-4.188559	0.096959	-1.097659
H	1.311766	-2.509810	-0.061402

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	1.394700
B1	O5	1.461020
B1	F3	1.422921
B1	F2	1.397798
O5	H23	0.964362
H6	O13	0.986270
H7	O11	1.074975
H8	O19	0.965120
H9	O17	0.965622
H10	O21	0.965687
O11	H12	0.969014
O11	H15	1.036354
O13	H14	1.042121
O13	H16	1.039237
O17	H18	0.965328
O19	H20	0.965343
O21	H22	0.965063

Solvation input


CPCM Dielectric	-0.14410557Eh
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	-782.16165456	Eh
Nuclear Repulsion	654.67281427	Eh
Electronic Energy	-1436.83446884	Eh
One Electron Energy	-2375.23734678	Eh
Two Electron Energy	938.40287795	Eh
Potential Energy	-1559.39550288	Eh
Kinetic Energy	777.23384831	Eh
Virial Ratio	2.00634018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45749	-1.68721	1.77028
y	6.65697	-6.29152	0.36545
z	-1.00339	0.22541	-0.77798
μ [Debye]			5.00206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16165456	Eh
Dispersion correction	-0.00748814	Eh
Final Single Point Energy	-782.09974598	Eh
CPCM Dielectric	-0.14410557	Eh
Nuclear Repulsion	654.67281427	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF39_orca
B	0.038168	-0.915692	0.076811
F	-0.992645	-1.600630	-0.573978
F	0.139741	0.394414	-0.468974
F	-0.254576	-0.814692	1.436769
O	1.334878	-1.553871	-0.136853
H	-1.225230	1.378573	-0.175530
H	2.231566	-1.138714	-1.080969
H	5.487439	0.597427	-1.109143
H	-1.198904	1.481628	2.897474
H	-3.289531	-0.814804	-0.262685
O	2.967723	-0.817039	-1.794585
H	2.517374	-0.301543	-2.480804
O	-2.068192	1.794423	0.119761
H	-1.970687	1.958755	1.143713
H	3.655565	-0.192306	-1.334236
H	-2.806403	1.076570	-0.021393
O	-1.801397	2.168334	2.586111
H	-2.639744	1.971754	3.021962
O	4.632768	0.695397	-0.673003
H	4.779922	0.379465	0.226042
O	-3.800364	0.002652	-0.218447
H	-4.184094	0.096078	-1.099033
H	1.316419	-2.514799	-0.059161

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	1.394771
B1	O5	1.460952
B1	F3	1.422876
B1	F2	1.398300
O5	H23	0.964240
H6	O13	0.985248
H7	O11	1.074546
H8	O19	0.964510
H9	O17	0.965148
H10	O21	0.964957
O11	H12	0.969251
O11	H15	1.036986
O13	H14	1.041628
O13	H16	1.039323
O17	H18	0.965109
O19	H20	0.964235
O21	H22	0.965095

Solvation input


CPCM Dielectric	-0.14412027Eh
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	-782.16158343	Eh
Nuclear Repulsion	654.58824217	Eh
Electronic Energy	-1436.74982560	Eh
One Electron Energy	-2375.07346628	Eh
Two Electron Energy	938.32364068	Eh
Potential Energy	-1559.40128971	Eh
Kinetic Energy	777.23970628	Eh
Virial Ratio	2.00633251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.40997	-1.66098	1.74898
y	6.70886	-6.31969	0.38917
z	-1.03969	0.25496	-0.78473
μ [Debye]			4.97192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16158343	Eh
Dispersion correction	-0.00748407	Eh
Final Single Point Energy	-782.09976776	Eh
CPCM Dielectric	-0.14412027	Eh
Nuclear Repulsion	654.58824217	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF39_orca
B	0.043686	-0.920622	0.080232
F	-0.988307	-1.604455	-0.570434
F	0.146029	0.389765	-0.463892
F	-0.248375	-0.821731	1.440523
O	1.339749	-1.559432	-0.135952
H	-1.222083	1.381631	-0.174163
H	2.230284	-1.143904	-1.086710
H	5.487441	0.586456	-1.109161
H	-1.206243	1.483619	2.900676
H	-3.284794	-0.813173	-0.265068
O	2.961418	-0.809697	-1.799374
H	2.507033	-0.290183	-2.479656
O	-2.065662	1.796536	0.119392
H	-1.970926	1.960943	1.143372
H	3.649052	-0.187878	-1.333497
H	-2.803494	1.078107	-0.023146
O	-1.806942	2.171103	2.586896
H	-2.646990	1.975487	3.020179
O	4.631258	0.693720	-0.677423
H	4.771852	0.383265	0.225118
O	-3.795982	0.004511	-0.220433
H	-4.179566	0.097500	-1.101215
H	1.321400	-2.520179	-0.056399

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	1.394801
B1	O5	1.461025
B1	F3	1.422554
B1	F2	1.398572
O5	H23	0.964210
H6	O13	0.984858
H7	O11	1.074310
H8	O19	0.964859
H9	O17	0.965366
H10	O21	0.965356
O11	H12	0.969094
O11	H15	1.037565
O13	H14	1.041412
O13	H16	1.039641
O17	H18	0.965236
O19	H20	0.964743
O21	H22	0.965174

Solvation input


CPCM Dielectric	-0.14418352Eh
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	-782.16153875	Eh
Nuclear Repulsion	654.47007113	Eh
Electronic Energy	-1436.63160989	Eh
One Electron Energy	-2374.84104447	Eh
Two Electron Energy	938.20943458	Eh
Potential Energy	-1559.39590569	Eh
Kinetic Energy	777.23436694	Eh
Virial Ratio	2.00633936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.35426	-1.63136	1.72289
y	6.75095	-6.34667	0.40428
z	-1.06478	0.28386	-0.78092
μ [Debye]			4.91667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16153875	Eh
Dispersion correction	-0.00748034	Eh
Final Single Point Energy	-782.09978387	Eh
CPCM Dielectric	-0.14418352	Eh
Nuclear Repulsion	654.47007113	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF39_orca
B	0.043686	-0.920622	0.080232
F	-0.988307	-1.604455	-0.570434
F	0.146029	0.389765	-0.463892
F	-0.248375	-0.821731	1.440523
O	1.339749	-1.559432	-0.135952
H	-1.222083	1.381631	-0.174163
H	2.230284	-1.143904	-1.086710
H	5.487441	0.586456	-1.109161
H	-1.206243	1.483619	2.900676
H	-3.284794	-0.813173	-0.265068
O	2.961418	-0.809697	-1.799374
H	2.507033	-0.290183	-2.479656
O	-2.065662	1.796536	0.119392
H	-1.970926	1.960943	1.143372
H	3.649052	-0.187878	-1.333497
H	-2.803494	1.078107	-0.023146
O	-1.806942	2.171103	2.586896
H	-2.646990	1.975487	3.020179
O	4.631258	0.693720	-0.677423
H	4.771852	0.383265	0.225118
O	-3.795982	0.004511	-0.220433
H	-4.179566	0.097500	-1.101215
H	1.321400	-2.520179	-0.056399

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	1.394801
B1	O5	1.461025
B1	F3	1.422554
B1	F2	1.398572
O5	H23	0.964210
H6	O13	0.984858
H7	O11	1.074310
H8	O19	0.964859
H9	O17	0.965366
H10	O21	0.965356
O11	H12	0.969094
O11	H15	1.037565
O13	H14	1.041412
O13	H16	1.039641
O17	H18	0.965236
O19	H20	0.964743
O21	H22	0.965174

Solvation input


CPCM Dielectric	-0.14418396Eh
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	-782.16155550	Eh
Nuclear Repulsion	654.47007113	Eh
Electronic Energy	-1436.63162663	Eh
One Electron Energy	-2374.84201128	Eh
Two Electron Energy	938.21038465	Eh
Potential Energy	-1559.39688797	Eh
Kinetic Energy	777.23533248	Eh
Virial Ratio	2.00633814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.35426	-1.63145	1.72281
y	6.75095	-6.34658	0.40437
z	-1.06478	0.28401	-0.78077
μ [Debye]			4.91638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1615555	Eh
Dispersion correction	-0.00748034	Eh
Final Single Point Energy	-782.09980062	Eh
CPCM Dielectric	-0.14418396	Eh
Nuclear Repulsion	654.47007113	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