/6H2O/6Agua-BF3/gas CONF65

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF65_orca
B	0.561392	0.543224	0.412286
F	-0.678388	0.990512	0.886117
F	1.377064	1.639086	0.150816
F	1.135345	-0.339719	1.298870
O	0.363074	-0.196889	-0.891925
H	0.026742	-1.179308	-0.845414
H	-0.092328	0.327085	-1.634915
H	2.038248	2.960275	-2.770001
H	-0.408651	-0.946489	3.316386
H	-1.598357	-2.233385	2.042577
O	-0.668162	1.266301	-2.705330
H	-1.503217	1.643157	-2.416917
O	-0.429264	-2.551805	-0.797041
H	-0.960296	-2.730922	0.030775
H	-0.020854	2.011216	-2.705612
H	0.316519	-3.155933	-0.771387
O	-1.319411	-0.870246	3.019039
H	-1.292069	-0.121481	2.409120
O	1.217380	3.121847	-2.299878
H	1.385020	2.846462	-1.388251
O	-1.735584	-2.978267	1.410088
H	-2.684333	-3.094600	1.336764

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	1.390899
B1	F4	1.376605
B1	O5	1.512635
B1	F2	1.400584
O5	H7	1.016845
O5	H6	1.039437
H8	O19	0.959659
H9	O17	0.961099
H10	O21	0.986774
O11	H12	0.960479
O11	H15	0.986867
O13	H14	0.999679
O13	H16	0.960115
O17	H18	0.966125
O19	H20	0.966956
O21	H22	0.958663

Total SCF energy

	Value	Units
Total Energy	-781.69016106	Eh
Nuclear Repulsion	666.52732565	Eh
Electronic Energy	-1448.21748671	Eh
One Electron Energy	-2412.10322201	Eh
Two Electron Energy	963.88573530	Eh
Potential Energy	-1558.71161398	Eh
Kinetic Energy	777.02145292	Eh
Virial Ratio	2.00600847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43381	6.16935	-0.26446
y	-6.47049	6.02641	-0.44408
z	-6.10347	5.35548	-0.74799
μ [Debye]			2.31099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69016106	Eh
Dispersion correction	-0.00786343	Eh
Final Single Point Energy	-781.6220283	Eh
Nuclear Repulsion	666.52732565	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF65_orca
B	0.559803	0.543130	0.410343
F	-0.680428	0.991075	0.883895
F	1.376369	1.639481	0.149375
F	1.133311	-0.339040	1.297421
O	0.361770	-0.196289	-0.893865
H	0.025910	-1.178518	-0.846777
H	-0.095171	0.328772	-1.635459
H	2.041248	2.956362	-2.768101
H	-0.407860	-0.947143	3.315844
H	-1.598699	-2.233958	2.043338
O	-0.668707	1.268941	-2.705087
H	-1.503717	1.648307	-2.420922
O	-0.429310	-2.552768	-0.796251
H	-0.960709	-2.731084	0.031353
H	-0.019953	2.012365	-2.705728
H	0.317408	-3.155632	-0.768532
O	-1.319221	-0.870779	3.020600
H	-1.292366	-0.122354	2.410081
O	1.220702	3.122338	-2.299641
H	1.385790	2.846826	-1.387568
O	-1.734096	-2.979511	1.411407
H	-2.682192	-3.100394	1.340425

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	1.391715
B1	F4	1.376242
B1	O5	1.512255
B1	F2	1.401099
O5	H7	1.017077
O5	H6	1.039131
H8	O19	0.959322
H9	O17	0.961030
H10	O21	0.986670
O11	H12	0.960161
O11	H15	0.986692
O13	H14	0.999555
O13	H16	0.960105
O17	H18	0.966227
O19	H20	0.966974
O21	H22	0.958403

Total SCF energy

	Value	Units
Total Energy	-781.69014926	Eh
Nuclear Repulsion	666.46866252	Eh
Electronic Energy	-1448.15881177	Eh
One Electron Energy	-2411.98330283	Eh
Two Electron Energy	963.82449106	Eh
Potential Energy	-1558.71136960	Eh
Kinetic Energy	777.02122035	Eh
Virial Ratio	2.00600875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42265	6.15557	-0.26708
y	-6.47622	6.02680	-0.44943
z	-6.08924	5.34166	-0.74759
μ [Debye]			2.31876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69014926	Eh
Dispersion correction	-0.00786238	Eh
Final Single Point Energy	-781.62202711	Eh
Nuclear Repulsion	666.46866252	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF65_orca
B	0.555308	0.543467	0.406610
F	-0.685429	0.991898	0.879687
F	1.373056	1.640455	0.146679
F	1.128224	-0.338362	1.293667
O	0.357755	-0.194345	-0.897896
H	0.022889	-1.176070	-0.849875
H	-0.100780	0.332450	-1.637970
H	2.049252	2.948345	-2.764563
H	-0.406687	-0.946786	3.315249
H	-1.595750	-2.238364	2.046870
O	-0.669054	1.275261	-2.705835
H	-1.504638	1.657796	-2.427574
O	-0.429445	-2.554008	-0.794591
H	-0.960247	-2.733259	0.033034
H	-0.018453	2.016779	-2.705896
H	0.319407	-3.154141	-0.765005
O	-1.318926	-0.872074	3.022042
H	-1.294547	-0.122610	2.412766
O	1.228332	3.121521	-2.299166
H	1.388929	2.846544	-1.386045
O	-1.730800	-2.983770	1.414945
H	-2.678494	-3.110591	1.348985

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	1.392716
B1	F4	1.375764
B1	O5	1.511665
B1	F2	1.401542
O5	H7	1.017584
O5	H6	1.038376
H8	O19	0.959424
H9	O17	0.961110
H10	O21	0.986508
O11	H12	0.960189
O11	H15	0.986474
O13	H14	0.999422
O13	H16	0.960112
O17	H18	0.966182
O19	H20	0.967054
O21	H22	0.958414

Total SCF energy

	Value	Units
Total Energy	-781.69015831	Eh
Nuclear Repulsion	666.40525540	Eh
Electronic Energy	-1448.09541371	Eh
One Electron Energy	-2411.86109311	Eh
Two Electron Energy	963.76567939	Eh
Potential Energy	-1558.70931718	Eh
Kinetic Energy	777.01915887	Eh
Virial Ratio	2.00601143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38805	6.11969	-0.26836
y	-6.48456	6.03136	-0.45320
z	-6.05665	5.31497	-0.74167
μ [Debye]			2.31219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69015831	Eh
Dispersion correction	-0.00786025	Eh
Final Single Point Energy	-781.62202958	Eh
Nuclear Repulsion	666.4052554	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF65_orca
B	0.555308	0.543467	0.406610
F	-0.685429	0.991898	0.879687
F	1.373056	1.640455	0.146679
F	1.128224	-0.338362	1.293667
O	0.357755	-0.194345	-0.897896
H	0.022889	-1.176070	-0.849875
H	-0.100780	0.332450	-1.637970
H	2.049252	2.948345	-2.764563
H	-0.406687	-0.946786	3.315249
H	-1.595750	-2.238364	2.046870
O	-0.669054	1.275261	-2.705835
H	-1.504638	1.657796	-2.427574
O	-0.429445	-2.554008	-0.794591
H	-0.960247	-2.733259	0.033034
H	-0.018453	2.016779	-2.705896
H	0.319407	-3.154141	-0.765005
O	-1.318926	-0.872074	3.022042
H	-1.294547	-0.122610	2.412766
O	1.228332	3.121521	-2.299166
H	1.388929	2.846544	-1.386045
O	-1.730800	-2.983770	1.414945
H	-2.678494	-3.110591	1.348985

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	1.392716
B1	F4	1.375764
B1	O5	1.511665
B1	F2	1.401542
O5	H7	1.017584
O5	H6	1.038376
H8	O19	0.959424
H9	O17	0.961110
H10	O21	0.986508
O11	H12	0.960189
O11	H15	0.986474
O13	H14	0.999422
O13	H16	0.960112
O17	H18	0.966182
O19	H20	0.967054
O21	H22	0.958414

Total SCF energy

	Value	Units
Total Energy	-781.69016158	Eh
Nuclear Repulsion	666.40525540	Eh
Electronic Energy	-1448.09541698	Eh
One Electron Energy	-2411.86134176	Eh
Two Electron Energy	963.76592478	Eh
Potential Energy	-1558.70951102	Eh
Kinetic Energy	777.01934944	Eh
Virial Ratio	2.00601119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38805	6.11958	-0.26847
y	-6.48456	6.03153	-0.45303
z	-6.05665	5.31495	-0.74170
μ [Debye]			2.31210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69016158	Eh
Dispersion correction	-0.00786025	Eh
Final Single Point Energy	-781.62203285	Eh
Nuclear Repulsion	666.4052554	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498674
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