/6H2O/6Agua-BF3/gas CONF14

Title:	/6H2O/6Agua-BF3/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498594
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.017259	0.869518	-0.134612
F	0.974951	1.287202	0.741429
F	-1.241647	0.789825	0.544423
F	-0.133042	1.714224	-1.226323
O	0.367539	-0.493713	-0.654591
H	0.676448	-1.209791	0.062633
H	-0.273127	-0.888495	-1.338286
H	2.876380	0.322905	1.139968
H	-2.033093	1.501173	-2.112726
H	0.120428	-0.162315	3.372823
O	-1.332769	-1.350121	-2.353370
H	-1.973574	-0.601504	-2.386805
O	1.156511	-2.050288	1.086588
H	2.046864	-1.684562	1.267913
H	-1.001001	-1.462774	-3.246550
H	0.608624	-1.810797	1.864573
O	-2.788015	0.910585	-2.222274
H	-3.198873	0.902850	-1.353535
O	3.390694	-0.470281	1.327905
H	4.007449	-0.552644	0.597537
O	-0.432282	-0.836878	2.971060
H	-0.985594	-0.349216	2.350351

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	O5	1.508922
B1	F2	1.387944
B1	F4	1.385196
B1	F3	1.402343
O5	H6	1.059529
O5	H7	1.016732
H8	O19	0.963838
H9	O17	0.964729
H10	O21	0.960176
O11	H15	0.959443
O11	H12	0.985990
O13	H14	0.979471
O13	H16	0.981222
O17	H18	0.961026
O19	H20	0.959483
O21	H22	0.963975

Total SCF energy

	Value	Units
Total Energy	-781.68858521	Eh
Nuclear Repulsion	679.67965047	Eh
Electronic Energy	-1461.36823568	Eh
One Electron Energy	-2437.99184738	Eh
Two Electron Energy	976.62361169	Eh
Potential Energy	-1558.68521819	Eh
Kinetic Energy	776.99663298	Eh
Virial Ratio	2.00603857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25543	-0.79061	0.46482
y	-10.15717	10.12172	-0.03546
z	0.14762	-0.66877	-0.52115
μ [Debye]			1.77728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68858521	Eh
Dispersion correction	-0.00837116	Eh
Final Single Point Energy	-781.62052775	Eh
Nuclear Repulsion	679.67965047	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.017759	0.868441	-0.134035
F	0.974078	1.285701	0.742545
F	-1.242355	0.788334	0.544434
F	-0.133305	1.713620	-1.225029
O	0.367504	-0.494322	-0.654573
H	0.676471	-1.210054	0.062660
H	-0.273310	-0.889497	-1.337960
H	2.875861	0.322853	1.139269
H	-2.031984	1.501214	-2.113461
H	0.119417	-0.162511	3.374785
O	-1.332484	-1.350383	-2.353831
H	-1.973488	-0.601849	-2.386448
O	1.156976	-2.049983	1.086777
H	2.047266	-1.683791	1.267727
H	-1.000153	-1.461351	-3.247024
H	0.609250	-1.810587	1.864817
O	-2.787645	0.911203	-2.222291
H	-3.197279	0.903138	-1.352883
O	3.391151	-0.469497	1.327187
H	4.005314	-0.552958	0.595199
O	-0.432751	-0.835994	2.970323
H	-0.985166	-0.346829	2.349943

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	O5	1.508811
B1	F2	1.387890
B1	F4	1.384899
B1	F3	1.402274
O5	H6	1.059319
O5	H7	1.016771
H8	O19	0.963668
H9	O17	0.964873
H10	O21	0.960239
O11	H15	0.959454
O11	H12	0.986029
O13	H14	0.979518
O13	H16	0.981153
O17	H18	0.961112
O19	H20	0.959150
O21	H22	0.964010

Total SCF energy

	Value	Units
Total Energy	-781.68863488	Eh
Nuclear Repulsion	679.75991249	Eh
Electronic Energy	-1461.44854737	Eh
One Electron Energy	-2438.14917867	Eh
Two Electron Energy	976.70063130	Eh
Potential Energy	-1558.68740338	Eh
Kinetic Energy	776.99876850	Eh
Virial Ratio	2.00603587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.25970	-0.79501	0.46469
y	-10.14804	10.11353	-0.03451
z	0.14269	-0.66409	-0.52141
μ [Debye]			1.77743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68863488	Eh
Dispersion correction	-0.00837311	Eh
Final Single Point Energy	-781.62053909	Eh
Nuclear Repulsion	679.75991249	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.018276	0.867620	-0.133498
F	0.973120	1.284555	0.743716
F	-1.243192	0.787160	0.544342
F	-0.133437	1.713198	-1.223963
O	0.367414	-0.494836	-0.654442
H	0.676343	-1.210436	0.062779
H	-0.273182	-0.890112	-1.338040
H	2.875893	0.323483	1.138705
H	-2.031284	1.501972	-2.113459
H	0.119462	-0.161638	3.375042
O	-1.332238	-1.350449	-2.354090
H	-1.972786	-0.601603	-2.387258
O	1.156927	-2.050040	1.087216
H	2.047214	-1.683738	1.268105
H	-0.999463	-1.461473	-3.247131
H	0.609078	-1.810228	1.864989
O	-2.786673	0.911540	-2.222112
H	-3.196387	0.903779	-1.352709
O	3.390277	-0.469772	1.325052
H	4.004906	-0.552038	0.593441
O	-0.433166	-0.835255	2.971492
H	-0.984944	-0.346790	2.349955

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	O5	1.508783
B1	F2	1.387878
B1	F4	1.384694
B1	F3	1.402270
O5	H6	1.059210
O5	H7	1.016815
H8	O19	0.963623
H9	O17	0.964898
H10	O21	0.960214
O11	H15	0.959473
O11	H12	0.985988
O13	H14	0.979545
O13	H16	0.981111
O17	H18	0.961139
O19	H20	0.959057
O21	H22	0.964036

Total SCF energy

	Value	Units
Total Energy	-781.68864701	Eh
Nuclear Repulsion	679.82020806	Eh
Electronic Energy	-1461.50885507	Eh
One Electron Energy	-2438.27021187	Eh
Two Electron Energy	976.76135680	Eh
Potential Energy	-1558.68804814	Eh
Kinetic Energy	776.99940113	Eh
Virial Ratio	2.00603507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26627	-0.79793	0.46834
y	-10.13925	10.10803	-0.03122
z	0.13659	-0.66047	-0.52388
μ [Debye]			1.78790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68864701	Eh
Dispersion correction	-0.0083742	Eh
Final Single Point Energy	-781.62053044	Eh
Nuclear Repulsion	679.82020806	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.018552	0.867193	-0.133042
F	0.972850	1.284064	0.744252
F	-1.243441	0.786507	0.544889
F	-0.133781	1.712978	-1.223309
O	0.367207	-0.495192	-0.654207
H	0.676351	-1.210763	0.062966
H	-0.273297	-0.890428	-1.337945
H	2.874673	0.323311	1.136630
H	-2.030416	1.502134	-2.113239
H	0.119058	-0.161220	3.375723
O	-1.331890	-1.350357	-2.354479
H	-1.972452	-0.601566	-2.387626
O	1.157225	-2.050115	1.087677
H	2.047325	-1.683274	1.268491
H	-0.999052	-1.461176	-3.247529
H	0.609194	-1.810430	1.865333
O	-2.785869	0.911980	-2.222357
H	-3.195669	0.904015	-1.353028
O	3.390279	-0.468909	1.324325
H	4.004276	-0.552272	0.592113
O	-0.433013	-0.834989	2.971762
H	-0.985399	-0.346592	2.350730

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	O5	1.508813
B1	F2	1.387914
B1	F4	1.384670
B1	F3	1.402303
O5	H6	1.059221
O5	H7	1.016836
H8	O19	0.963686
H9	O17	0.964830
H10	O21	0.960173
O11	H15	0.959479
O11	H12	0.985955
O13	H14	0.979563
O13	H16	0.981089
O17	H18	0.961110
O19	H20	0.959206
O21	H22	0.964024

Total SCF energy

	Value	Units
Total Energy	-781.68865742	Eh
Nuclear Repulsion	679.84195640	Eh
Electronic Energy	-1461.53061383	Eh
One Electron Energy	-2438.31227971	Eh
Two Electron Energy	976.78166589	Eh
Potential Energy	-1558.68749700	Eh
Kinetic Energy	776.99883957	Eh
Virial Ratio	2.00603581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26693	-0.80099	0.46594
y	-10.13666	10.10437	-0.03229
z	0.13162	-0.65717	-0.52556
μ [Debye]			1.78715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68865742	Eh
Dispersion correction	-0.00837487	Eh
Final Single Point Energy	-781.62052322	Eh
Nuclear Repulsion	679.8419564	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.019005	0.866723	-0.132323
F	0.972092	1.283479	0.745439
F	-1.244081	0.785812	0.545302
F	-0.133753	1.712898	-1.222378
O	0.366847	-0.495621	-0.653656
H	0.675852	-1.211171	0.063618
H	-0.273414	-0.890689	-1.337776
H	2.874415	0.323706	1.136141
H	-2.029500	1.501828	-2.114258
H	0.118368	-0.161619	3.377349
O	-1.331212	-1.350373	-2.355145
H	-1.972021	-0.601744	-2.387605
O	1.157055	-2.050277	1.088611
H	2.047415	-1.683329	1.268062
H	-0.998205	-1.460191	-3.248256
H	0.610009	-1.810247	1.866812
O	-2.785424	0.912269	-2.222932
H	-3.194092	0.904102	-1.353105
O	3.390184	-0.468879	1.322244
H	4.002919	-0.551902	0.588765
O	-0.433692	-0.834631	2.972121
H	-0.985152	-0.345245	2.351105

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	O5	1.508858
B1	F2	1.387957
B1	F4	1.384702
B1	F3	1.402331
O5	H6	1.059235
O5	H7	1.016874
H8	O19	0.963765
H9	O17	0.964785
H10	O21	0.960169
O11	H15	0.959480
O11	H12	0.985969
O13	H14	0.979589
O13	H16	0.981056
O17	H18	0.961080
O19	H20	0.959338
O21	H22	0.963985

Total SCF energy

	Value	Units
Total Energy	-781.68866496	Eh
Nuclear Repulsion	679.84934398	Eh
Electronic Energy	-1461.53800894	Eh
One Electron Energy	-2438.32569256	Eh
Two Electron Energy	976.78768362	Eh
Potential Energy	-1558.68670211	Eh
Kinetic Energy	776.99803715	Eh
Virial Ratio	2.00603686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27183	-0.80371	0.46812
y	-10.13215	10.10124	-0.03091
z	0.12570	-0.65151	-0.52581
μ [Debye]			1.79115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68866496	Eh
Dispersion correction	-0.00837528	Eh
Final Single Point Energy	-781.62052188	Eh
Nuclear Repulsion	679.84934398	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.018990	0.866840	-0.132191
F	0.972055	1.283590	0.745607
F	-1.244149	0.786016	0.545243
F	-0.133627	1.713017	-1.222293
O	0.366863	-0.495500	-0.653491
H	0.675739	-1.211071	0.063795
H	-0.273362	-0.890538	-1.337657
H	2.874499	0.323659	1.135273
H	-2.029738	1.502125	-2.114373
H	0.118640	-0.161250	3.377110
O	-1.331183	-1.350322	-2.355071
H	-1.971703	-0.601455	-2.388058
O	1.157037	-2.050245	1.088572
H	2.047142	-1.683058	1.268715
H	-0.997880	-1.460652	-3.248006
H	0.609331	-1.810620	1.866449
O	-2.785383	0.912094	-2.222997
H	-3.194422	0.904133	-1.353306
O	3.390197	-0.468753	1.321970
H	4.003018	-0.552138	0.588792
O	-0.433360	-0.834828	2.972687
H	-0.985119	-0.346144	2.351363

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	O5	1.508843
B1	F2	1.387941
B1	F4	1.384731
B1	F3	1.402307
O5	H6	1.059219
O5	H7	1.016871
H8	O19	0.963700
H9	O17	0.964850
H10	O21	0.960192
O11	H15	0.959477
O11	H12	0.985980
O13	H14	0.979574
O13	H16	0.981068
O17	H18	0.961113
O19	H20	0.959194
O21	H22	0.963999

Total SCF energy

	Value	Units
Total Energy	-781.68865740	Eh
Nuclear Repulsion	679.83978714	Eh
Electronic Energy	-1461.52844454	Eh
One Electron Energy	-2438.30676599	Eh
Two Electron Energy	976.77832145	Eh
Potential Energy	-1558.68692953	Eh
Kinetic Energy	776.99827214	Eh
Virial Ratio	2.00603655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27109	-0.80409	0.46700
y	-10.13349	10.10215	-0.03133
z	0.12422	-0.65106	-0.52684
μ [Debye]			1.79127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6886574	Eh
Dispersion correction	-0.00837503	Eh
Final Single Point Energy	-781.62052365	Eh
Nuclear Repulsion	679.83978714	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF14_orca
B	-0.018990	0.866840	-0.132191
F	0.972055	1.283590	0.745607
F	-1.244149	0.786016	0.545243
F	-0.133627	1.713017	-1.222293
O	0.366863	-0.495500	-0.653491
H	0.675739	-1.211071	0.063795
H	-0.273362	-0.890538	-1.337657
H	2.874499	0.323659	1.135273
H	-2.029738	1.502125	-2.114373
H	0.118640	-0.161250	3.377110
O	-1.331183	-1.350322	-2.355071
H	-1.971703	-0.601455	-2.388058
O	1.157037	-2.050245	1.088572
H	2.047142	-1.683058	1.268715
H	-0.997880	-1.460652	-3.248006
H	0.609331	-1.810620	1.866449
O	-2.785383	0.912094	-2.222997
H	-3.194422	0.904133	-1.353306
O	3.390197	-0.468753	1.321970
H	4.003018	-0.552138	0.588792
O	-0.433360	-0.834828	2.972687
H	-0.985119	-0.346144	2.351363

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	O5	1.508843
B1	F2	1.387941
B1	F4	1.384731
B1	F3	1.402307
O5	H6	1.059219
O5	H7	1.016871
H8	O19	0.963700
H9	O17	0.964850
H10	O21	0.960192
O11	H15	0.959477
O11	H12	0.985980
O13	H14	0.979574
O13	H16	0.981068
O17	H18	0.961113
O19	H20	0.959194
O21	H22	0.963999

Total SCF energy

	Value	Units
Total Energy	-781.68865809	Eh
Nuclear Repulsion	679.83978714	Eh
Electronic Energy	-1461.52844523	Eh
One Electron Energy	-2438.30684181	Eh
Two Electron Energy	976.77839658	Eh
Potential Energy	-1558.68695806	Eh
Kinetic Energy	776.99829997	Eh
Virial Ratio	2.00603651

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27109	-0.80405	0.46704
y	-10.13349	10.10214	-0.03135
z	0.12422	-0.65100	-0.52678
μ [Debye]			1.79121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68865809	Eh
Dispersion correction	-0.00837503	Eh
Final Single Point Energy	-781.62052435	Eh
Nuclear Repulsion	679.83978714	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges