/6H2O/6Agua-BF3/water CONF83

Title:	/6H2O/6Agua-BF3/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498201
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF83_orca
B	0.940515	0.547137	0.093841
F	-0.003878	0.701955	1.107537
F	0.801579	1.565178	-0.852629
F	2.217954	0.554414	0.633239
O	0.744389	-0.753065	-0.624320
H	0.697206	-1.597300	-0.027318
H	-0.022879	-0.786043	-1.335634
H	-1.080346	2.588846	-0.831489
H	-2.765918	1.287535	-1.121150
H	1.993917	-1.179941	3.040758
O	-1.047794	-0.874194	-2.345111
H	-1.855414	-0.380993	-2.030188
O	0.636012	-2.787319	0.856940
H	1.390011	-3.350733	0.648786
H	-0.733188	-0.381653	-3.110888
H	0.823071	-2.427929	1.758427
O	-3.156064	0.463868	-1.489226
H	-3.633122	0.749681	-2.274785
O	-1.969539	2.702972	-0.473383
H	-1.865359	2.471748	0.456414
O	1.166009	-1.634722	3.239378
H	0.512161	-0.925270	3.261490

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.386670
B1	F3	1.396967
B1	O5	1.498248
B1	F2	1.394068
O5	H6	1.035070
O5	H7	1.046783
H8	O19	0.965365
H9	O17	0.982915
H10	O21	0.965250
O11	H12	0.997333
O11	H15	0.963321
O13	H16	0.988348
O13	H14	0.963991
O17	H18	0.962484
O19	H20	0.963764
O21	H22	0.965054

Solvation input


CPCM Dielectric	-0.06440955Eh
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	-781.72639012	Eh
Nuclear Repulsion	664.19709999	Eh
Electronic Energy	-1445.92349011	Eh
One Electron Energy	-2407.65050747	Eh
Two Electron Energy	961.72701736	Eh
Potential Energy	-1558.64691877	Eh
Kinetic Energy	776.92052865	Eh
Virial Ratio	2.00618578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.82034	9.54952	-0.27082
y	-7.17862	6.63198	-0.54664
z	-2.50549	1.89677	-0.60872
μ [Debye]			2.19051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72639012	Eh
Dispersion correction	-0.00784391	Eh
Final Single Point Energy	-781.6637235	Eh
CPCM Dielectric	-0.06440955	Eh
Nuclear Repulsion	664.19709999	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF83_orca
B	0.943175	0.545633	0.093208
F	-0.000629	0.703033	1.107150
F	0.806516	1.563565	-0.853462
F	2.220779	0.550084	0.632574
O	0.742884	-0.754609	-0.623942
H	0.697180	-1.598634	-0.027177
H	-0.024916	-0.786928	-1.334615
H	-1.084841	2.589630	-0.829270
H	-2.768101	1.290283	-1.123969
H	1.994641	-1.184689	3.047802
O	-1.049325	-0.873442	-2.344570
H	-1.855792	-0.377387	-2.031655
O	0.638610	-2.789343	0.856430
H	1.395088	-3.349436	0.649289
H	-0.732350	-0.383088	-3.111560
H	0.822935	-2.429454	1.758239
O	-3.156728	0.464716	-1.489491
H	-3.633878	0.747251	-2.276289
O	-1.973673	2.707344	-0.474314
H	-1.872700	2.478159	0.455836
O	1.164667	-1.635413	3.239921
H	0.515796	-0.923083	3.260696

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.386798
B1	F3	1.396798
B1	O5	1.498349
B1	F2	1.394137
O5	H6	1.034696
O5	H7	1.046717
H8	O19	0.964299
H9	O17	0.982954
H10	O21	0.963804
O11	H12	0.997184
O11	H15	0.963947
O13	H16	0.988309
O13	H14	0.963779
O17	H18	0.962574
O19	H20	0.963276
O21	H22	0.963784

Solvation input


CPCM Dielectric	-0.06451587Eh
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	-781.72624164	Eh
Nuclear Repulsion	663.95305899	Eh
Electronic Energy	-1445.67930062	Eh
One Electron Energy	-2407.16718498	Eh
Two Electron Energy	961.48788436	Eh
Potential Energy	-1558.65433636	Eh
Kinetic Energy	776.92809472	Eh
Virial Ratio	2.00617579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84486	9.57089	-0.27398
y	-7.16516	6.62179	-0.54337
z	-2.49860	1.89211	-0.60649
μ [Debye]			2.18380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72624164	Eh
Dispersion correction	-0.0078362	Eh
Final Single Point Energy	-781.66371189	Eh
CPCM Dielectric	-0.06451587	Eh
Nuclear Repulsion	663.95305899	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF83_orca
B	0.947301	0.542632	0.092140
F	0.006026	0.703244	1.108082
F	0.811714	1.560517	-0.854215
F	2.226100	0.542012	0.629348
O	0.740495	-0.757400	-0.623732
H	0.699261	-1.601445	-0.027581
H	-0.028130	-0.788998	-1.333453
H	-1.091422	2.595047	-0.827249
H	-2.773961	1.292957	-1.126081
H	1.996176	-1.191368	3.058360
O	-1.051335	-0.872423	-2.344372
H	-1.857499	-0.376450	-2.030382
O	0.644438	-2.792281	0.857807
H	1.402352	-3.349985	0.649947
H	-0.733568	-0.381195	-3.110926
H	0.828819	-2.432184	1.759344
O	-3.158875	0.466907	-1.494290
H	-3.633887	0.748944	-2.282594
O	-1.981515	2.714482	-0.478004
H	-1.886026	2.490970	0.453774
O	1.163621	-1.637610	3.244652
H	0.519293	-0.922122	3.260637

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.387054
B1	F3	1.396446
B1	O5	1.498441
B1	F2	1.394250
O5	H6	1.034170
O5	H7	1.046655
H8	O19	0.963588
H9	O17	0.982901
H10	O21	0.962800
O11	H12	0.997236
O11	H15	0.964306
O13	H16	0.988147
O13	H14	0.963677
O17	H18	0.962603
O19	H20	0.962957
O21	H22	0.962983

Solvation input


CPCM Dielectric	-0.06459783Eh
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	-781.72604934	Eh
Nuclear Repulsion	663.41380829	Eh
Electronic Energy	-1445.13985763	Eh
One Electron Energy	-2406.09994463	Eh
Two Electron Energy	960.96008700	Eh
Potential Energy	-1558.65780076	Eh
Kinetic Energy	776.93175142	Eh
Virial Ratio	2.00617081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88410	9.60297	-0.28113
y	-7.13351	6.60227	-0.53124
z	-2.48474	1.88437	-0.60037
μ [Debye]			2.15931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72604934	Eh
Dispersion correction	-0.00782043	Eh
Final Single Point Energy	-781.66373998	Eh
CPCM Dielectric	-0.06459783	Eh
Nuclear Repulsion	663.41380829	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF83_orca
B	0.949485	0.539643	0.092256
F	0.010825	0.703078	1.110183
F	0.814737	1.558055	-0.853171
F	2.229218	0.533734	0.627540
O	0.737511	-0.759753	-0.623348
H	0.698760	-1.603806	-0.027821
H	-0.031247	-0.789747	-1.333037
H	-1.095943	2.599721	-0.826432
H	-2.777237	1.300243	-1.135148
H	2.000255	-1.198184	3.068076
O	-1.055024	-0.871530	-2.342730
H	-1.860277	-0.371565	-2.032293
O	0.653042	-2.796456	0.858249
H	1.415430	-3.349162	0.652903
H	-0.734130	-0.384223	-3.110292
H	0.831395	-2.435618	1.760538
O	-3.161563	0.471495	-1.497174
H	-3.637192	0.747753	-2.287215
O	-1.987489	2.722719	-0.481436
H	-1.898082	2.501360	0.451519
O	1.164121	-1.641084	3.248403
H	0.522827	-0.922357	3.262100

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.387184
B1	F3	1.396120
B1	O5	1.498483
B1	F2	1.394263
O5	H6	1.033721
O5	H7	1.046684
H8	O19	0.963849
H9	O17	0.982646
H10	O21	0.963223
O11	H12	0.997381
O11	H15	0.964154
O13	H16	0.987998
O13	H14	0.963788
O17	H18	0.962656
O19	H20	0.963015
O21	H22	0.963335

Solvation input


CPCM Dielectric	-0.06472191Eh
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	-781.72590886	Eh
Nuclear Repulsion	662.91293149	Eh
Electronic Energy	-1444.63884035	Eh
One Electron Energy	-2405.11450881	Eh
Two Electron Energy	960.47566847	Eh
Potential Energy	-1558.65400443	Eh
Kinetic Energy	776.92809557	Eh
Virial Ratio	2.00617536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90794	9.62110	-0.28684
y	-7.10394	6.58094	-0.52301
z	-2.48798	1.88320	-0.60479
μ [Debye]			2.15915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72590886	Eh
Dispersion correction	-0.00780578	Eh
Final Single Point Energy	-781.66375821	Eh
CPCM Dielectric	-0.06472191	Eh
Nuclear Repulsion	662.91293149	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF83_orca
B	0.949485	0.539643	0.092256
F	0.010825	0.703078	1.110183
F	0.814737	1.558055	-0.853171
F	2.229218	0.533734	0.627540
O	0.737511	-0.759753	-0.623348
H	0.698760	-1.603806	-0.027821
H	-0.031247	-0.789747	-1.333037
H	-1.095943	2.599721	-0.826432
H	-2.777237	1.300243	-1.135148
H	2.000255	-1.198184	3.068076
O	-1.055024	-0.871530	-2.342730
H	-1.860277	-0.371565	-2.032293
O	0.653042	-2.796456	0.858249
H	1.415430	-3.349162	0.652903
H	-0.734130	-0.384223	-3.110292
H	0.831395	-2.435618	1.760538
O	-3.161563	0.471495	-1.497174
H	-3.637192	0.747753	-2.287215
O	-1.987489	2.722719	-0.481436
H	-1.898082	2.501360	0.451519
O	1.164121	-1.641084	3.248403
H	0.522827	-0.922357	3.262100

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.387184
B1	F3	1.396120
B1	O5	1.498483
B1	F2	1.394263
O5	H6	1.033721
O5	H7	1.046684
H8	O19	0.963849
H9	O17	0.982646
H10	O21	0.963223
O11	H12	0.997381
O11	H15	0.964154
O13	H16	0.987998
O13	H14	0.963788
O17	H18	0.962656
O19	H20	0.963015
O21	H22	0.963335

Solvation input


CPCM Dielectric	-0.06472204Eh
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	-781.72592988	Eh
Nuclear Repulsion	662.91293149	Eh
Electronic Energy	-1444.63886137	Eh
One Electron Energy	-2405.11564037	Eh
Two Electron Energy	960.47677900	Eh
Potential Energy	-1558.65521871	Eh
Kinetic Energy	776.92928883	Eh
Virial Ratio	2.00617385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90794	9.62090	-0.28704
y	-7.10394	6.58103	-0.52291
z	-2.48798	1.88298	-0.60500
μ [Debye]			2.15956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72592988	Eh
Dispersion correction	-0.00780578	Eh
Final Single Point Energy	-781.66377923	Eh
CPCM Dielectric	-0.06472204	Eh
Nuclear Repulsion	662.91293149	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