/6H2O/6Agua-BF3/water CONF87

Title:	/6H2O/6Agua-BF3/water CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498205
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.811611	-0.301478	0.648143
F	2.067695	0.260070	0.834582
F	0.932033	-1.596770	0.157756
F	0.090804	-0.305535	1.835036
O	0.072198	0.573359	-0.332245
H	0.626685	0.872844	-1.154278
H	-0.839695	0.212563	-0.670421
H	2.150170	0.601097	-2.358711
H	-2.853723	-1.357569	1.561678
H	-1.607318	1.426088	2.358725
O	-2.138587	-0.274036	-1.160480
H	-2.669089	-0.471680	-0.347177
O	3.320877	-0.684483	-2.162651
H	2.760930	-1.458941	-2.040587
H	-1.977374	-1.129745	-1.573801
H	3.650682	-0.499381	-1.275488
O	-3.425332	-0.703054	1.144110
H	-3.163164	0.147000	1.559241
O	1.424913	1.266510	-2.338131
H	1.856347	2.102188	-2.127493
O	-2.490370	1.701283	2.092284
H	-2.350175	2.128850	1.244275

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	1.388630
B1	F2	1.388468
B1	F3	1.390238
B1	O5	1.507724
O5	H7	1.037345
O5	H6	1.035802
H8	O19	0.984477
H9	O17	0.964100
H10	O21	0.962551
O11	H12	0.990938
O11	H15	0.963879
O13	H16	0.964413
O13	H14	0.963445
O17	H18	0.981661
O19	H20	0.963775
O21	H22	0.959993

Solvation input


CPCM Dielectric	-0.06708079Eh
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	-781.72327285	Eh
Nuclear Repulsion	660.72609062	Eh
Electronic Energy	-1442.44936347	Eh
One Electron Energy	-2400.02122346	Eh
Two Electron Energy	957.57185998	Eh
Potential Energy	-1558.66521829	Eh
Kinetic Energy	776.94194544	Eh
Virial Ratio	2.00615403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.16763	8.68146	0.51383
y	4.27114	-4.00406	0.26708
z	-8.19790	6.92474	-1.27316
μ [Debye]			3.55514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72327285	Eh
Dispersion correction	-0.00795869	Eh
Final Single Point Energy	-781.66319725	Eh
CPCM Dielectric	-0.06708079	Eh
Nuclear Repulsion	660.72609062	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.810716	-0.299935	0.649607
F	2.066522	0.260756	0.841012
F	0.929804	-1.593284	0.151098
F	0.088620	-0.311631	1.837713
O	0.072394	0.577044	-0.328971
H	0.625122	0.875908	-1.152063
H	-0.840462	0.215292	-0.666344
H	2.144151	0.593582	-2.354679
H	-2.860104	-1.355064	1.564315
H	-1.606482	1.420029	2.354810
O	-2.136707	-0.277453	-1.157068
H	-2.666722	-0.476935	-0.342600
O	3.319776	-0.680334	-2.166390
H	2.764472	-1.457968	-2.043550
H	-1.975181	-1.132590	-1.571658
H	3.654446	-0.497289	-1.281592
O	-3.427741	-0.701924	1.141430
H	-3.163200	0.149274	1.552602
O	1.424322	1.266859	-2.338390
H	1.863075	2.099879	-2.130933
O	-2.489189	1.701449	2.092546
H	-2.348810	2.133955	1.243767

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	1.390380
B1	F2	1.388546
B1	F3	1.391203
B1	O5	1.507258
O5	H7	1.038264
O5	H6	1.035523
H8	O19	0.985759
H9	O17	0.963138
H10	O21	0.962887
O11	H12	0.992002
O11	H15	0.963968
O13	H16	0.963523
O13	H14	0.963414
O17	H18	0.981622
O19	H20	0.964088
O21	H22	0.962909

Solvation input


CPCM Dielectric	-0.06717817Eh
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	-781.72329651	Eh
Nuclear Repulsion	660.67064274	Eh
Electronic Energy	-1442.39393925	Eh
One Electron Energy	-2399.91054382	Eh
Two Electron Energy	957.51660457	Eh
Potential Energy	-1558.64892608	Eh
Kinetic Energy	776.92562957	Eh
Virial Ratio	2.00617519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15066	8.67498	0.52431
y	4.26374	-4.00816	0.25558
z	-8.20770	6.93443	-1.27328
μ [Debye]			3.55984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72329651	Eh
Dispersion correction	-0.00796064	Eh
Final Single Point Energy	-781.66320798	Eh
CPCM Dielectric	-0.06717817	Eh
Nuclear Repulsion	660.67064274	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.809026	-0.298689	0.651176
F	2.064295	0.260924	0.847660
F	0.927304	-1.591424	0.148356
F	0.084586	-0.313974	1.839554
O	0.072568	0.580628	-0.325581
H	0.624626	0.877632	-1.149210
H	-0.840320	0.216848	-0.663157
H	2.147223	0.590816	-2.350025
H	-2.866812	-1.353935	1.563382
H	-1.605386	1.415465	2.351964
O	-2.133496	-0.280680	-1.152955
H	-2.666949	-0.477405	-0.338717
O	3.318605	-0.677104	-2.172605
H	2.765595	-1.456139	-2.048418
H	-1.971487	-1.137035	-1.564844
H	3.657741	-0.495137	-1.289587
O	-3.430139	-0.699787	1.136990
H	-3.165447	0.150366	1.550218
O	1.425569	1.263736	-2.338253
H	1.863296	2.098298	-2.134596
O	-2.487549	1.700311	2.090757
H	-2.345252	2.136324	1.242836

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	1.391865
B1	F2	1.388335
B1	F3	1.392114
B1	O5	1.506527
O5	H7	1.039066
O5	H6	1.035058
H8	O19	0.986785
H9	O17	0.962838
H10	O21	0.963108
O11	H12	0.993104
O11	H15	0.963973
O13	H16	0.963248
O13	H14	0.963399
O17	H18	0.981621
O19	H20	0.964145
O21	H22	0.964015

Solvation input


CPCM Dielectric	-0.06718525Eh
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	-781.72338093	Eh
Nuclear Repulsion	660.75367337	Eh
Electronic Energy	-1442.47705430	Eh
One Electron Energy	-2400.08950375	Eh
Two Electron Energy	957.61244945	Eh
Potential Energy	-1558.64531993	Eh
Kinetic Energy	776.92193901	Eh
Virial Ratio	2.00618008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12912	8.65883	0.52971
y	4.25997	-4.01018	0.24979
z	-8.21847	6.95282	-1.26564
μ [Debye]			3.54474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72338093	Eh
Dispersion correction	-0.00796412	Eh
Final Single Point Energy	-781.66324149	Eh
CPCM Dielectric	-0.06718525	Eh
Nuclear Repulsion	660.75367337	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.804426	-0.295296	0.655135
F	2.058576	0.260958	0.862839
F	0.921988	-1.586127	0.143112
F	0.074480	-0.319013	1.843173
O	0.071693	0.589932	-0.316412
H	0.623104	0.882934	-1.140551
H	-0.840732	0.220445	-0.655342
H	2.141349	0.577264	-2.351344
H	-2.886764	-1.348932	1.565291
H	-1.601273	1.400922	2.339955
O	-2.125716	-0.287889	-1.139873
H	-2.661378	-0.487384	-0.324971
O	3.313241	-0.664259	-2.187219
H	2.772937	-1.452325	-2.061957
H	-1.958207	-1.143413	-1.551311
H	3.667855	-0.488426	-1.308835
O	-3.439534	-0.693478	1.126836
H	-3.173849	0.156972	1.539456
O	1.426304	1.260454	-2.335674
H	1.876100	2.089518	-2.135530
O	-2.482196	1.698206	2.087163
H	-2.338979	2.140394	1.241958

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	1.394567
B1	F2	1.387606
B1	F3	1.393640
B1	O5	1.504802
O5	H7	1.041112
O5	H6	1.033977
H8	O19	0.989082
H9	O17	0.963025
H10	O21	0.963487
O11	H12	0.995388
O11	H15	0.963982
O13	H16	0.963445
O13	H14	0.963674
O17	H18	0.981891
O19	H20	0.964221
O21	H22	0.964579

Solvation input


CPCM Dielectric	-0.06722889Eh
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	-781.72357059	Eh
Nuclear Repulsion	661.09955511	Eh
Electronic Energy	-1442.82312571	Eh
One Electron Energy	-2400.80939572	Eh
Two Electron Energy	957.98627001	Eh
Potential Energy	-1558.64124976	Eh
Kinetic Energy	776.91767916	Eh
Virial Ratio	2.00618584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06393	8.62418	0.56025
y	4.22803	-4.02428	0.20375
z	-8.25653	6.98945	-1.26709
μ [Debye]			3.55934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72357059	Eh
Dispersion correction	-0.00797553	Eh
Final Single Point Energy	-781.66327101	Eh
CPCM Dielectric	-0.06722889	Eh
Nuclear Repulsion	661.09955511	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.804475	-0.295111	0.655643
F	2.059240	0.260020	0.862057
F	0.921845	-1.585946	0.145173
F	0.074597	-0.317434	1.842913
O	0.071648	0.589816	-0.316267
H	0.623489	0.882192	-1.140474
H	-0.841265	0.220659	-0.654698
H	2.142493	0.579573	-2.349478
H	-2.890076	-1.349781	1.566506
H	-1.601177	1.398594	2.337842
O	-2.123933	-0.288093	-1.141008
H	-2.662619	-0.483264	-0.327188
O	3.312556	-0.665108	-2.188994
H	2.773754	-1.453886	-2.062292
H	-1.955233	-1.145488	-1.548045
H	3.669909	-0.488881	-1.311596
O	-3.439843	-0.692781	1.126111
H	-3.174279	0.157208	1.539926
O	1.425730	1.260353	-2.335183
H	1.873210	2.090449	-2.135070
O	-2.481805	1.697997	2.087215
H	-2.339675	2.140503	1.242897

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	1.393854
B1	F2	1.387520
B1	F3	1.393058
B1	O5	1.504905
O5	H7	1.041260
O5	H6	1.034084
H8	O19	0.988643
H9	O17	0.963245
H10	O21	0.963308
O11	H12	0.995278
O11	H15	0.963984
O13	H16	0.963631
O13	H14	0.963604
O17	H18	0.981962
O19	H20	0.964024
O21	H22	0.963787

Solvation input


CPCM Dielectric	-0.06718976Eh
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	-781.72359397	Eh
Nuclear Repulsion	661.15475470	Eh
Electronic Energy	-1442.87834867	Eh
One Electron Energy	-2400.92126227	Eh
Two Electron Energy	958.04291360	Eh
Potential Energy	-1558.64461594	Eh
Kinetic Energy	776.92102197	Eh
Virial Ratio	2.00618154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06697	8.62339	0.55642
y	4.22681	-4.02314	0.20367
z	-8.25557	6.99391	-1.26165
μ [Debye]			3.54292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72359397	Eh
Dispersion correction	-0.00797515	Eh
Final Single Point Energy	-781.6632867	Eh
CPCM Dielectric	-0.06718976	Eh
Nuclear Repulsion	661.1547547	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF87_orca
B	0.804475	-0.295111	0.655643
F	2.059240	0.260020	0.862057
F	0.921845	-1.585946	0.145173
F	0.074597	-0.317434	1.842913
O	0.071648	0.589816	-0.316267
H	0.623489	0.882192	-1.140474
H	-0.841265	0.220659	-0.654698
H	2.142493	0.579573	-2.349478
H	-2.890076	-1.349781	1.566506
H	-1.601177	1.398594	2.337842
O	-2.123933	-0.288093	-1.141008
H	-2.662619	-0.483264	-0.327188
O	3.312556	-0.665108	-2.188994
H	2.773754	-1.453886	-2.062292
H	-1.955233	-1.145488	-1.548045
H	3.669909	-0.488881	-1.311596
O	-3.439843	-0.692781	1.126111
H	-3.174279	0.157208	1.539926
O	1.425730	1.260353	-2.335183
H	1.873210	2.090449	-2.135070
O	-2.481805	1.697997	2.087215
H	-2.339675	2.140503	1.242897

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	1.393854
B1	F2	1.387520
B1	F3	1.393058
B1	O5	1.504905
O5	H7	1.041260
O5	H6	1.034084
H8	O19	0.988643
H9	O17	0.963245
H10	O21	0.963308
O11	H12	0.995278
O11	H15	0.963984
O13	H16	0.963631
O13	H14	0.963604
O17	H18	0.981962
O19	H20	0.964024
O21	H22	0.963787

Solvation input


CPCM Dielectric	-0.06720102Eh
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	-781.72358528	Eh
Nuclear Repulsion	661.15475470	Eh
Electronic Energy	-1442.87833998	Eh
One Electron Energy	-2400.92120623	Eh
Two Electron Energy	958.04286625	Eh
Potential Energy	-1558.64407310	Eh
Kinetic Energy	776.92048782	Eh
Virial Ratio	2.00618223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06697	8.62309	0.55612
y	4.22681	-4.02327	0.20353
z	-8.25557	6.99354	-1.26203
μ [Debye]			3.54343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72358528	Eh
Dispersion correction	-0.00797515	Eh
Final Single Point Energy	-781.66327801	Eh
CPCM Dielectric	-0.06720102	Eh
Nuclear Repulsion	661.1547547	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