/6H2O/6Agua-BF3/gas CONF60

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF60_orca
B	0.420331	0.571455	0.390820
F	-0.947336	0.879999	0.427531
F	1.157695	1.732078	0.189093
F	0.806062	-0.087869	1.536335
O	0.683713	-0.339473	-0.791836
H	0.424886	-1.337121	-0.680030
H	0.357259	0.023907	-1.687378
H	1.681174	3.322636	-2.599779
H	-2.448056	-0.325731	3.041769
H	0.100064	-2.284495	2.408530
O	-0.119020	0.709963	-2.970861
H	0.196412	1.639932	-2.870835
O	0.024930	-2.731651	-0.496171
H	0.738163	-3.359155	-0.629717
H	-1.077663	0.759506	-2.997431
H	-0.276797	-2.836668	0.452251
O	-2.496695	-0.783021	2.200486
H	-2.115378	-0.168256	1.561104
O	0.793232	3.130398	-2.291996
H	0.888258	2.918949	-1.353638
O	-0.634210	-2.778853	2.032701
H	-1.396961	-2.168784	2.130495

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	F3	1.389764
B1	F4	1.376845
B1	O5	1.515861
B1	F2	1.402519
O5	H6	1.036722
O5	H7	1.020104
H8	O19	0.959232
H9	O17	0.958768
H10	O21	0.961663
O11	H12	0.987089
O11	H15	0.960290
O13	H16	1.000786
O13	H14	0.959321
O17	H18	0.965478
O19	H20	0.966569
O21	H22	0.981599

Total SCF energy

	Value	Units
Total Energy	-781.68958972	Eh
Nuclear Repulsion	671.82120933	Eh
Electronic Energy	-1453.51079905	Eh
One Electron Energy	-2422.52734519	Eh
Two Electron Energy	969.01654614	Eh
Potential Energy	-1558.70019580	Eh
Kinetic Energy	777.01060608	Eh
Virial Ratio	2.00602178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71918	4.14666	0.42748
y	-6.64049	6.76173	0.12125
z	-5.56279	5.08399	-0.47881
μ [Debye]			1.66035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68958972	Eh
Dispersion correction	-0.00804997	Eh
Final Single Point Energy	-781.62103415	Eh
Nuclear Repulsion	671.82120933	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF60_orca
B	0.420616	0.572209	0.391354
F	-0.946901	0.881820	0.430415
F	1.157909	1.732005	0.186419
F	0.807332	-0.085583	1.536736
O	0.683443	-0.340013	-0.790088
H	0.423849	-1.337270	-0.678997
H	0.357222	0.022718	-1.685647
H	1.681203	3.325068	-2.600932
H	-2.444085	-0.324183	3.042970
H	0.097712	-2.285532	2.407603
O	-0.117245	0.709039	-2.969095
H	0.195549	1.639786	-2.867897
O	0.024501	-2.731619	-0.495456
H	0.737583	-3.359609	-0.630214
H	-1.076136	0.755792	-2.998684
H	-0.276364	-2.837473	0.452733
O	-2.496252	-0.783498	2.202585
H	-2.115440	-0.170758	1.559257
O	0.792851	3.132769	-2.293581
H	0.887402	2.920856	-1.354791
O	-0.636201	-2.780313	2.032686
H	-1.398489	-2.168467	2.124066

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	F3	1.389506
B1	F4	1.376277
B1	O5	1.515596
B1	F2	1.402672
O5	H6	1.036461
O5	H7	1.019814
H8	O19	0.959486
H9	O17	0.959134
H10	O21	0.961249
O11	H12	0.987102
O11	H15	0.960486
O13	H16	1.000394
O13	H14	0.959696
O17	H18	0.966612
O19	H20	0.967044
O21	H22	0.981727

Total SCF energy

	Value	Units
Total Energy	-781.68959664	Eh
Nuclear Repulsion	671.78011187	Eh
Electronic Energy	-1453.46970851	Eh
One Electron Energy	-2422.43966174	Eh
Two Electron Energy	968.96995322	Eh
Potential Energy	-1558.70004644	Eh
Kinetic Energy	777.01044979	Eh
Virial Ratio	2.00602199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72354	4.15056	0.42702
y	-6.65126	6.76971	0.11846
z	-5.57307	5.08477	-0.48830
μ [Debye]			1.67606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68959664	Eh
Dispersion correction	-0.00804978	Eh
Final Single Point Energy	-781.62104498	Eh
Nuclear Repulsion	671.78011187	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF60_orca
B	0.421267	0.573131	0.392123
F	-0.946384	0.882582	0.431808
F	1.157934	1.732670	0.184284
F	0.808299	-0.083095	1.537900
O	0.683663	-0.340375	-0.788164
H	0.423821	-1.337500	-0.677582
H	0.358522	0.021912	-1.684189
H	1.679387	3.327245	-2.602533
H	-2.441392	-0.326303	3.042343
H	0.097118	-2.288987	2.407982
O	-0.115959	0.707851	-2.967519
H	0.197034	1.638677	-2.867739
O	0.023483	-2.731632	-0.496463
H	0.736379	-3.360080	-0.630673
H	-1.074814	0.754314	-2.999112
H	-0.278573	-2.837777	0.451155
O	-2.495439	-0.783614	2.200828
H	-2.115155	-0.169500	1.558230
O	0.791370	3.134032	-2.294525
H	0.886838	2.923190	-1.355489
O	-0.637834	-2.780403	2.030929
H	-1.399517	-2.168593	2.127830

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	F3	1.389391
B1	F4	1.375947
B1	O5	1.515395
B1	F2	1.402784
O5	H6	1.036342
O5	H7	1.019720
H8	O19	0.959570
H9	O17	0.959272
H10	O21	0.961152
O11	H12	0.987096
O11	H15	0.960500
O13	H16	1.000242
O13	H14	0.959781
O17	H18	0.966791
O19	H20	0.967139
O21	H22	0.981765

Total SCF energy

	Value	Units
Total Energy	-781.68959264	Eh
Nuclear Repulsion	671.79894010	Eh
Electronic Energy	-1453.48853274	Eh
One Electron Energy	-2422.48572145	Eh
Two Electron Energy	968.99718871	Eh
Potential Energy	-1558.70066989	Eh
Kinetic Energy	777.01107725	Eh
Virial Ratio	2.00602117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72608	4.15469	0.42861
y	-6.66284	6.77708	0.11424
z	-5.57273	5.08875	-0.48398
μ [Debye]			1.66868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68959264	Eh
Dispersion correction	-0.00804866	Eh
Final Single Point Energy	-781.62104925	Eh
Nuclear Repulsion	671.7989401	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF60_orca
B	0.421267	0.573131	0.392123
F	-0.946384	0.882582	0.431808
F	1.157934	1.732670	0.184284
F	0.808299	-0.083095	1.537900
O	0.683663	-0.340375	-0.788164
H	0.423821	-1.337500	-0.677582
H	0.358522	0.021912	-1.684189
H	1.679387	3.327245	-2.602533
H	-2.441392	-0.326303	3.042343
H	0.097118	-2.288987	2.407982
O	-0.115959	0.707851	-2.967519
H	0.197034	1.638677	-2.867739
O	0.023483	-2.731632	-0.496463
H	0.736379	-3.360080	-0.630673
H	-1.074814	0.754314	-2.999112
H	-0.278573	-2.837777	0.451155
O	-2.495439	-0.783614	2.200828
H	-2.115155	-0.169500	1.558230
O	0.791370	3.134032	-2.294525
H	0.886838	2.923190	-1.355489
O	-0.637834	-2.780403	2.030929
H	-1.399517	-2.168593	2.127830

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	F3	1.389391
B1	F4	1.375947
B1	O5	1.515395
B1	F2	1.402784
O5	H6	1.036342
O5	H7	1.019720
H8	O19	0.959570
H9	O17	0.959272
H10	O21	0.961152
O11	H12	0.987096
O11	H15	0.960500
O13	H16	1.000242
O13	H14	0.959781
O17	H18	0.966791
O19	H20	0.967139
O21	H22	0.981765

Total SCF energy

	Value	Units
Total Energy	-781.68958995	Eh
Nuclear Repulsion	671.79894010	Eh
Electronic Energy	-1453.48853005	Eh
One Electron Energy	-2422.48540676	Eh
Two Electron Energy	968.99687671	Eh
Potential Energy	-1558.70049359	Eh
Kinetic Energy	777.01090365	Eh
Virial Ratio	2.00602139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72608	4.15459	0.42850
y	-6.66284	6.77711	0.11427
z	-5.57273	5.08869	-0.48404
μ [Debye]			1.66864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68958995	Eh
Dispersion correction	-0.00804866	Eh
Final Single Point Energy	-781.62104656	Eh
Nuclear Repulsion	671.7989401	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498670
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