/6H2O/6Agua-BF3/gas CONF82

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF82_orca
B	0.301567	0.322774	0.714180
F	1.574777	0.257710	1.268262
F	-0.639642	-0.214060	1.581540
F	-0.028667	1.637237	0.387446
O	0.317337	-0.455161	-0.579643
H	0.530919	-1.445956	-0.495489
H	-0.477680	-0.264316	-1.237128
H	0.116999	2.561296	-1.710514
H	-3.006995	0.358279	0.718969
H	2.517983	-1.361008	1.681327
O	-1.570154	0.154673	-2.073027
H	-2.269065	0.422806	-1.442069
O	0.915849	-2.908079	-0.208116
H	0.180844	-3.395803	0.170669
H	-1.246816	0.992452	-2.461158
H	1.596925	-2.846773	0.502237
O	-3.085894	1.065068	0.071973
H	-2.420939	1.698131	0.359654
O	-0.367674	2.597363	-2.541127
H	-0.881866	3.405720	-2.507661
O	2.632153	-2.315958	1.783961
H	2.332507	-2.506072	2.675465

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	F2	1.390073
B1	O5	1.509771
B1	F3	1.387940
B1	F4	1.394139
O5	H6	1.017042
O5	H7	1.049171
H8	O19	0.962355
H9	O17	0.961447
H10	O21	0.967211
O11	H15	0.978298
O11	H12	0.979020
O13	H16	0.986014
O13	H14	0.959992
O17	H18	0.962130
O19	H20	0.958621
O21	H22	0.959537

Total SCF energy

	Value	Units
Total Energy	-781.68437360	Eh
Nuclear Repulsion	674.00071161	Eh
Electronic Energy	-1455.68508522	Eh
One Electron Energy	-2426.67007416	Eh
Two Electron Energy	970.98498894	Eh
Potential Energy	-1558.69033985	Eh
Kinetic Energy	777.00596625	Eh
Virial Ratio	2.00602107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87602	3.16113	-0.71489
y	-4.20645	4.16612	-0.04034
z	-7.49287	8.20648	0.71362
μ [Debye]			2.56953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6843736	Eh
Dispersion correction	-0.00824119	Eh
Final Single Point Energy	-781.61725253	Eh
Nuclear Repulsion	674.00071161	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF82_orca
B	0.301327	0.323044	0.714206
F	1.574551	0.256747	1.268837
F	-0.639783	-0.213922	1.581459
F	-0.028595	1.637661	0.387652
O	0.317539	-0.454386	-0.579943
H	0.531839	-1.445094	-0.496443
H	-0.476194	-0.262840	-1.239516
H	0.117275	2.559281	-1.711438
H	-3.006461	0.358871	0.720534
H	2.519390	-1.361414	1.680415
O	-1.571218	0.154084	-2.072277
H	-2.269243	0.424507	-1.441516
O	0.915898	-2.906938	-0.207524
H	0.182365	-3.398231	0.168489
H	-1.245813	0.990490	-2.461520
H	1.596676	-2.845774	0.502832
O	-3.086052	1.064956	0.073270
H	-2.420454	1.698125	0.358780
O	-0.368827	2.596437	-2.541074
H	-0.882042	3.405384	-2.505760
O	2.631027	-2.316466	1.784728
H	2.329258	-2.504206	2.675563

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	F2	1.390363
B1	O5	1.509795
B1	F3	1.387857
B1	F4	1.394168
O5	H6	1.017054
O5	H7	1.049637
H8	O19	0.962274
H9	O17	0.961167
H10	O21	0.967196
O11	H15	0.978250
O11	H12	0.978891
O13	H16	0.985802
O13	H14	0.959596
O17	H18	0.961998
O19	H20	0.958662
O21	H22	0.959113

Total SCF energy

	Value	Units
Total Energy	-781.68437265	Eh
Nuclear Repulsion	674.04014242	Eh
Electronic Energy	-1455.72451507	Eh
One Electron Energy	-2426.74961949	Eh
Two Electron Energy	971.02510442	Eh
Potential Energy	-1558.69278060	Eh
Kinetic Energy	777.00840795	Eh
Virial Ratio	2.00601791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86956	3.15992	-0.70964
y	-4.20562	4.16623	-0.03938
z	-7.49980	8.20623	0.70643
μ [Debye]			2.54711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68437265	Eh
Dispersion correction	-0.00824216	Eh
Final Single Point Energy	-781.61725128	Eh
Nuclear Repulsion	674.04014242	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF82_orca
B	0.301564	0.323387	0.714155
F	1.575225	0.256586	1.268286
F	-0.638882	-0.213170	1.582247
F	-0.028351	1.638003	0.387497
O	0.316790	-0.454066	-0.579951
H	0.531349	-1.444677	-0.496201
H	-0.478529	-0.263273	-1.238290
H	0.117976	2.557834	-1.711626
H	-3.005836	0.359496	0.720859
H	2.520295	-1.361539	1.679881
O	-1.571158	0.154193	-2.072851
H	-2.269554	0.422613	-1.441681
O	0.917269	-2.905913	-0.207721
H	0.184322	-3.400757	0.164414
H	-1.247259	0.991476	-2.461418
H	1.596367	-2.844829	0.504133
O	-3.085114	1.065244	0.073313
H	-2.419877	1.698765	0.358625
O	-0.368419	2.595752	-2.541023
H	-0.882046	3.404403	-2.504211
O	2.630665	-2.316555	1.785680
H	2.325665	-2.502661	2.675641

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	F2	1.390588
B1	O5	1.509760
B1	F3	1.387774
B1	F4	1.394190
O5	H6	1.017035
O5	H7	1.049926
H8	O19	0.962246
H9	O17	0.961083
H10	O21	0.967177
O11	H15	0.978232
O11	H12	0.978868
O13	H16	0.985719
O13	H14	0.959461
O17	H18	0.961921
O19	H20	0.958689
O21	H22	0.959005

Total SCF energy

	Value	Units
Total Energy	-781.68438062	Eh
Nuclear Repulsion	674.06849472	Eh
Electronic Energy	-1455.75287535	Eh
One Electron Energy	-2426.80559753	Eh
Two Electron Energy	971.05272219	Eh
Potential Energy	-1558.69312840	Eh
Kinetic Energy	777.00874777	Eh
Virial Ratio	2.00601748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87756	3.16154	-0.71602
y	-4.21037	4.16831	-0.04206
z	-7.50033	8.20539	0.70506
μ [Debye]			2.55645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68438062	Eh
Dispersion correction	-0.00824302	Eh
Final Single Point Energy	-781.61725341	Eh
Nuclear Repulsion	674.06849472	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF82_orca
B	0.301564	0.323387	0.714155
F	1.575225	0.256586	1.268286
F	-0.638882	-0.213170	1.582247
F	-0.028351	1.638003	0.387497
O	0.316790	-0.454066	-0.579951
H	0.531349	-1.444677	-0.496201
H	-0.478529	-0.263273	-1.238290
H	0.117976	2.557834	-1.711626
H	-3.005836	0.359496	0.720859
H	2.520295	-1.361539	1.679881
O	-1.571158	0.154193	-2.072851
H	-2.269554	0.422613	-1.441681
O	0.917269	-2.905913	-0.207721
H	0.184322	-3.400757	0.164414
H	-1.247259	0.991476	-2.461418
H	1.596367	-2.844829	0.504133
O	-3.085114	1.065244	0.073313
H	-2.419877	1.698765	0.358625
O	-0.368419	2.595752	-2.541023
H	-0.882046	3.404403	-2.504211
O	2.630665	-2.316555	1.785680
H	2.325665	-2.502661	2.675641

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	F2	1.390588
B1	O5	1.509760
B1	F3	1.387774
B1	F4	1.394190
O5	H6	1.017035
O5	H7	1.049926
H8	O19	0.962246
H9	O17	0.961083
H10	O21	0.967177
O11	H15	0.978232
O11	H12	0.978868
O13	H16	0.985719
O13	H14	0.959461
O17	H18	0.961921
O19	H20	0.958689
O21	H22	0.959005

Total SCF energy

	Value	Units
Total Energy	-781.68437954	Eh
Nuclear Repulsion	674.06849472	Eh
Electronic Energy	-1455.75287426	Eh
One Electron Energy	-2426.80554767	Eh
Two Electron Energy	971.05267342	Eh
Potential Energy	-1558.69306339	Eh
Kinetic Energy	777.00868385	Eh
Virial Ratio	2.00601756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.87756	3.16163	-0.71593
y	-4.21037	4.16835	-0.04202
z	-7.50033	8.20536	0.70503
μ [Debye]			2.55622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68437954	Eh
Dispersion correction	-0.00824302	Eh
Final Single Point Energy	-781.61725232	Eh
Nuclear Repulsion	674.06849472	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF82_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498694
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 )

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