/6H2O/6Agua-BF3/basicity/gas CONF102

Title:	/6H2O/6Agua-BF3/basicity/gas CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498369
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/gas CONF102_orca
B	0.080841	-0.395461	-0.237603
F	-0.875887	-1.264854	0.258182
F	-0.550352	0.533607	-1.112705
F	0.768129	0.259307	0.739582
O	1.079746	-1.183341	-1.047226
H	-1.916245	1.205532	-0.644943
H	2.178094	-0.910926	-0.985650
H	4.456398	-2.714774	1.316011
H	-2.342648	3.692263	1.969121
H	-2.737981	-1.057529	1.160823
O	3.399129	-0.618623	-0.898774
H	3.527322	0.281367	-0.579504
O	-2.785100	1.474519	-0.241877
H	-2.691146	2.337304	0.292491
H	3.935316	-1.227581	-0.315570
H	-3.140281	0.683335	0.336086
O	-2.556296	3.647397	1.033217
H	-3.154298	4.374490	0.838425
O	4.830413	-2.147128	0.637946
H	5.614658	-2.588890	0.302931
O	-3.500789	-0.462692	1.148943
H	-4.261586	-0.980570	0.868737
H	0.799289	-1.456505	-1.928062

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.423859
B1	O5	1.507997
B1	F4	1.362342
B1	F2	1.384549
O5	H7	1.133300
O5	H23	0.963923
H6	O13	0.994849
H7	O11	1.258537
H8	O19	0.960147
H9	O17	0.961028
H10	O21	0.967392
O11	H12	0.963509
O11	H15	0.999226
O13	H14	1.019203
O13	H16	1.042193
O17	H18	0.961361
O19	H20	0.960432
O21	H22	0.962042

Total SCF energy

	Value	Units
Total Energy	-782.04786792	Eh
Nuclear Repulsion	642.43223480	Eh
Electronic Energy	-1424.48010272	Eh
One Electron Energy	-2351.03821740	Eh
Two Electron Energy	926.55811468	Eh
Potential Energy	-1559.39332749	Eh
Kinetic Energy	777.34545957	Eh
Virial Ratio	2.00604932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99818	-1.12858	-0.13041
y	2.29433	-2.09199	0.20235
z	2.36731	-1.77032	0.59699
μ [Debye]			1.63615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04786792	Eh
Dispersion correction	-0.00714626	Eh
Final Single Point Energy	-781.98384453	Eh
Nuclear Repulsion	642.4322348	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF102_orca
B	0.081434	-0.396789	-0.233778
F	-0.874160	-1.267400	0.262561
F	-0.551013	0.532066	-1.108020
F	0.768290	0.257369	0.744230
O	1.080032	-1.182399	-1.045784
H	-1.915714	1.205597	-0.646860
H	2.178364	-0.910966	-0.985174
H	4.460667	-2.715013	1.315380
H	-2.344973	3.690417	1.970473
H	-2.740374	-1.053420	1.163342
O	3.399926	-0.619212	-0.900347
H	3.528112	0.280703	-0.581049
O	-2.785095	1.476177	-0.245675
H	-2.690195	2.337377	0.290874
H	3.934868	-1.227850	-0.315601
H	-3.142682	0.685084	0.330223
O	-2.555934	3.646826	1.033885
H	-3.154268	4.373534	0.839115
O	4.831320	-2.147644	0.635306
H	5.616236	-2.587585	0.299873
O	-3.503205	-0.459632	1.145173
H	-4.263149	-0.981133	0.868334
H	0.798283	-1.455847	-1.925859

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.423749
B1	O5	1.507891
B1	F4	1.362422
B1	F2	1.384730
O5	H7	1.132997
O5	H23	0.963685
H6	O13	0.994981
H7	O11	1.258781
H8	O19	0.960100
H9	O17	0.961042
H10	O21	0.966864
O11	H12	0.963447
O11	H15	0.999265
O13	H14	1.019096
O13	H16	1.041804
O17	H18	0.961272
O19	H20	0.960290
O21	H22	0.962350

Total SCF energy

	Value	Units
Total Energy	-782.04784031	Eh
Nuclear Repulsion	642.39505589	Eh
Electronic Energy	-1424.44289620	Eh
One Electron Energy	-2350.96325293	Eh
Two Electron Energy	926.52035673	Eh
Potential Energy	-1559.39538410	Eh
Kinetic Energy	777.34754378	Eh
Virial Ratio	2.00604658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99364	-1.12488	-0.13123
y	2.30720	-2.10504	0.20216
z	2.33734	-1.74035	0.59699
μ [Debye]			1.63644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04784031	Eh
Dispersion correction	-0.00714506	Eh
Final Single Point Energy	-781.98385767	Eh
Nuclear Repulsion	642.39505589	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF102_orca
B	0.081809	-0.399845	-0.224618
F	-0.872335	-1.271830	0.272459
F	-0.552100	0.529017	-1.097889
F	0.768915	0.253289	0.753900
O	1.079934	-1.181952	-1.040194
H	-1.912815	1.206145	-0.647329
H	2.178245	-0.911753	-0.982436
H	4.469172	-2.714813	1.312848
H	-2.349488	3.685534	1.972424
H	-2.745736	-1.046987	1.164056
O	3.400886	-0.619817	-0.903104
H	3.530423	0.279558	-0.582679
O	-2.785253	1.479289	-0.253418
H	-2.691717	2.339086	0.285235
H	3.938636	-1.229293	-0.321515
H	-3.146676	0.690000	0.321400
O	-2.555459	3.645857	1.034487
H	-3.153868	4.372732	0.840590
O	4.834896	-2.147493	0.630058
H	5.620350	-2.585085	0.292838
O	-3.509117	-0.454431	1.137775
H	-4.267425	-0.980352	0.864838
H	0.795583	-1.456569	-1.919019

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.423807
B1	O5	1.507683
B1	F4	1.362423
B1	F2	1.384859
O5	H7	1.132533
O5	H23	0.963641
H6	O13	0.995450
H7	O11	1.259512
H8	O19	0.960108
H9	O17	0.961106
H10	O21	0.966728
O11	H12	0.963497
O11	H15	0.999441
O13	H14	1.018895
O13	H16	1.041163
O17	H18	0.961268
O19	H20	0.960282
O21	H22	0.962351

Total SCF energy

	Value	Units
Total Energy	-782.04780624	Eh
Nuclear Repulsion	642.29972036	Eh
Electronic Energy	-1424.34752660	Eh
One Electron Energy	-2350.77126431	Eh
Two Electron Energy	926.42373771	Eh
Potential Energy	-1559.39624504	Eh
Kinetic Energy	777.34843880	Eh
Virial Ratio	2.00604538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99108	-1.11954	-0.12846
y	2.33351	-2.13168	0.20183
z	2.26388	-1.67429	0.58959
μ [Debye]			1.61729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04780624	Eh
Dispersion correction	-0.00714286	Eh
Final Single Point Energy	-781.9838679	Eh
Nuclear Repulsion	642.29972036	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF102_orca
B	0.081791	-0.401840	-0.216178
F	-0.872550	-1.273707	0.280265
F	-0.552080	0.527893	-1.089190
F	0.769155	0.250628	0.762363
O	1.079519	-1.182852	-1.033169
H	-1.911395	1.205293	-0.649322
H	2.177488	-0.912253	-0.978583
H	4.479308	-2.714780	1.308738
H	-2.354063	3.681655	1.974235
H	-2.751073	-1.042834	1.161249
O	3.401346	-0.621913	-0.904477
H	3.532831	0.278376	-0.587352
O	-2.785125	1.481928	-0.259513
H	-2.690038	2.340140	0.281158
H	3.938552	-1.229800	-0.320887
H	-3.150398	0.693829	0.313732
O	-2.556785	3.645078	1.035460
H	-3.154216	4.372920	0.841909
O	4.841733	-2.147239	0.624319
H	5.626462	-2.583889	0.284116
O	-3.514532	-0.450299	1.132571
H	-4.272355	-0.976943	0.860388
H	0.793396	-1.459068	-1.911020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.424200
B1	O5	1.507619
B1	F4	1.362250
B1	F2	1.384693
O5	H7	1.132139
O5	H23	0.963734
H6	O13	0.995933
H7	O11	1.260007
H8	O19	0.960148
H9	O17	0.961110
H10	O21	0.966845
O11	H12	0.963523
O11	H15	0.999347
O13	H14	1.018771
O13	H16	1.040737
O17	H18	0.961322
O19	H20	0.960313
O21	H22	0.962150

Total SCF energy

	Value	Units
Total Energy	-782.04779247	Eh
Nuclear Repulsion	642.20006612	Eh
Electronic Energy	-1424.24785859	Eh
One Electron Energy	-2350.56611539	Eh
Two Electron Energy	926.31825680	Eh
Potential Energy	-1559.39683753	Eh
Kinetic Energy	777.34904506	Eh
Virial Ratio	2.00604458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99064	-1.11675	-0.12611
y	2.34807	-2.14654	0.20153
z	2.19414	-1.61857	0.57557
μ [Debye]			1.58286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04779247	Eh
Dispersion correction	-0.0071414	Eh
Final Single Point Energy	-781.98386997	Eh
Nuclear Repulsion	642.20006612	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF102_orca
B	0.081791	-0.401840	-0.216178
F	-0.872550	-1.273707	0.280265
F	-0.552080	0.527893	-1.089190
F	0.769155	0.250628	0.762363
O	1.079519	-1.182852	-1.033169
H	-1.911395	1.205293	-0.649322
H	2.177488	-0.912253	-0.978583
H	4.479308	-2.714780	1.308738
H	-2.354063	3.681655	1.974235
H	-2.751073	-1.042834	1.161249
O	3.401346	-0.621913	-0.904477
H	3.532831	0.278376	-0.587352
O	-2.785125	1.481928	-0.259513
H	-2.690038	2.340140	0.281158
H	3.938552	-1.229800	-0.320887
H	-3.150398	0.693829	0.313732
O	-2.556785	3.645078	1.035460
H	-3.154216	4.372920	0.841909
O	4.841733	-2.147239	0.624319
H	5.626462	-2.583889	0.284116
O	-3.514532	-0.450299	1.132571
H	-4.272355	-0.976943	0.860388
H	0.793396	-1.459068	-1.911020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.424200
B1	O5	1.507619
B1	F4	1.362250
B1	F2	1.384693
O5	H7	1.132139
O5	H23	0.963734
H6	O13	0.995933
H7	O11	1.260007
H8	O19	0.960148
H9	O17	0.961110
H10	O21	0.966845
O11	H12	0.963523
O11	H15	0.999347
O13	H14	1.018771
O13	H16	1.040737
O17	H18	0.961322
O19	H20	0.960313
O21	H22	0.962150

Total SCF energy

	Value	Units
Total Energy	-782.04778958	Eh
Nuclear Repulsion	642.20006612	Eh
Electronic Energy	-1424.24785571	Eh
One Electron Energy	-2350.56585354	Eh
Two Electron Energy	926.31799783	Eh
Potential Energy	-1559.39664599	Eh
Kinetic Energy	777.34885640	Eh
Virial Ratio	2.00604482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99064	-1.11670	-0.12606
y	2.34807	-2.14655	0.20152
z	2.19414	-1.61861	0.57553
μ [Debye]			1.58274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04778958	Eh
Dispersion correction	-0.0071414	Eh
Final Single Point Energy	-781.98386709	Eh
Nuclear Repulsion	642.20006612	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