/6H2O/6Agua-BF3/basicity/gas CONF61

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF61_orca
B	0.033602	-0.695448	0.468523
F	-0.495724	-0.582009	1.730903
F	-0.770295	-1.467431	-0.352821
F	0.231514	0.572172	-0.117760
O	1.414407	-1.295827	0.573479
H	-1.098406	1.581193	0.008748
H	2.056133	-1.356682	-0.336379
H	5.115625	0.658184	-2.123812
H	-2.977170	2.108075	3.177358
H	-3.825591	0.101269	-1.641629
O	2.822519	-1.412937	-1.365450
H	2.390688	-1.708865	-2.172794
O	-2.026325	1.872340	0.182465
H	-2.151124	1.904272	1.209871
H	3.340591	-0.585606	-1.575545
H	-2.640935	1.151512	-0.237141
O	-2.187300	1.881668	2.678504
H	-1.802907	1.092044	3.073411
O	4.166854	0.724833	-1.987721
H	4.007605	1.573951	-1.567875
O	-3.393881	0.015677	-0.786474
H	-2.860580	-0.788802	-0.807433
H	1.479266	-2.084349	1.125938

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	F2	1.373557
B1	F4	1.410588
B1	O5	1.509335
B1	F3	1.384491
O5	H7	1.115059
O5	H23	0.964979
H6	O13	0.987916
H7	O11	1.284328
H8	O19	0.960796
H9	O17	0.961254
H10	O21	0.961764
O11	H12	0.962214
O11	H15	0.998506
O13	H16	1.036054
O13	H14	1.035450
O17	H18	0.962920
O19	H20	0.960537
O21	H22	0.965420

Total SCF energy

	Value	Units
Total Energy	-782.04799340	Eh
Nuclear Repulsion	662.71013700	Eh
Electronic Energy	-1444.75813040	Eh
One Electron Energy	-2390.96251004	Eh
Two Electron Energy	946.20437964	Eh
Potential Energy	-1559.38178697	Eh
Kinetic Energy	777.33379357	Eh
Virial Ratio	2.00606458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.18668	-1.83515	0.35153
y	5.50673	-4.96242	0.54431
z	-4.06781	3.46721	-0.60060
μ [Debye]			2.24567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0479934	Eh
Dispersion correction	-0.00756121	Eh
Final Single Point Energy	-781.98410821	Eh
Nuclear Repulsion	662.710137	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF61_orca
B	0.032808	-0.696017	0.468223
F	-0.496891	-0.582282	1.730672
F	-0.771384	-1.468082	-0.353045
F	0.231058	0.571576	-0.118649
O	1.413830	-1.296400	0.573577
H	-1.098247	1.581149	0.008628
H	2.056229	-1.357081	-0.336183
H	5.116283	0.657649	-2.124080
H	-2.976614	2.109178	3.177829
H	-3.826695	0.100332	-1.640819
O	2.822424	-1.412176	-1.365405
H	2.390459	-1.707412	-2.172995
O	-2.026213	1.872337	0.182289
H	-2.151247	1.903577	1.209624
H	3.341706	-0.585095	-1.574848
H	-2.640903	1.151696	-0.237851
O	-2.187057	1.881853	2.678598
H	-1.802602	1.092467	3.073995
O	4.167702	0.725607	-1.987855
H	4.009773	1.574701	-1.568144
O	-3.394108	0.015368	-0.786101
H	-2.860629	-0.788891	-0.807168
H	1.478882	-2.084818	1.126075

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	F2	1.373788
B1	F4	1.410856
B1	O5	1.509563
B1	F3	1.384663
O5	H7	1.115357
O5	H23	0.964929
H6	O13	0.987962
H7	O11	1.284285
H8	O19	0.960719
H9	O17	0.961410
H10	O21	0.961714
O11	H12	0.962268
O11	H15	0.998791
O13	H16	1.036188
O13	H14	1.035387
O17	H18	0.962951
O19	H20	0.960239
O21	H22	0.965337

Total SCF energy

	Value	Units
Total Energy	-782.04798061	Eh
Nuclear Repulsion	662.66171500	Eh
Electronic Energy	-1444.70969560	Eh
One Electron Energy	-2390.86833558	Eh
Two Electron Energy	946.15863997	Eh
Potential Energy	-1559.37893571	Eh
Kinetic Energy	777.33095511	Eh
Virial Ratio	2.00606823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.19537	-1.84004	0.35533
y	5.51077	-4.96634	0.54443
z	-4.06396	3.46421	-0.59974
μ [Debye]			2.24824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04798061	Eh
Dispersion correction	-0.00756054	Eh
Final Single Point Energy	-781.9841051	Eh
Nuclear Repulsion	662.661715	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF61_orca
B	0.031857	-0.696977	0.467886
F	-0.498137	-0.583530	1.730411
F	-0.772291	-1.469033	-0.353610
F	0.230170	0.570809	-0.118997
O	1.413077	-1.297104	0.573400
H	-1.098723	1.580426	0.007826
H	2.056165	-1.356533	-0.336275
H	5.117970	0.657245	-2.123913
H	-2.976283	2.109717	3.177927
H	-3.826730	0.100067	-1.640574
O	2.822881	-1.411030	-1.364901
H	2.391248	-1.707239	-2.172334
O	-2.026426	1.872239	0.182027
H	-2.150241	1.905471	1.209369
H	3.341045	-0.583182	-1.574687
H	-2.642060	1.151069	-0.236034
O	-2.186532	1.882603	2.678787
H	-1.802283	1.092889	3.073746
O	4.169444	0.725959	-1.987973
H	4.011960	1.575432	-1.569159
O	-3.394778	0.014939	-0.785582
H	-2.861234	-0.789238	-0.806446
H	1.478467	-2.085762	1.125471

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	F2	1.373948
B1	F4	1.411043
B1	O5	1.509654
B1	F3	1.384767
O5	H7	1.115618
O5	H23	0.964904
H6	O13	0.987995
H7	O11	1.284093
H8	O19	0.960678
H9	O17	0.961472
H10	O21	0.961686
O11	H12	0.962286
O11	H15	0.998918
O13	H16	1.036275
O13	H14	1.035310
O17	H18	0.962958
O19	H20	0.960110
O21	H22	0.965301

Total SCF energy

	Value	Units
Total Energy	-782.04797324	Eh
Nuclear Repulsion	662.60249557	Eh
Electronic Energy	-1444.65046881	Eh
One Electron Energy	-2390.75017187	Eh
Two Electron Energy	946.09970306	Eh
Potential Energy	-1559.37733072	Eh
Kinetic Energy	777.32935749	Eh
Virial Ratio	2.00607029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20401	-1.84612	0.35789
y	5.51934	-4.97318	0.54616
z	-4.06108	3.46055	-0.60053
μ [Debye]			2.25493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04797324	Eh
Dispersion correction	-0.00755978	Eh
Final Single Point Energy	-781.9841075	Eh
Nuclear Repulsion	662.60249557	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF61_orca
B	0.031857	-0.696977	0.467886
F	-0.498137	-0.583530	1.730411
F	-0.772291	-1.469033	-0.353610
F	0.230170	0.570809	-0.118997
O	1.413077	-1.297104	0.573400
H	-1.098723	1.580426	0.007826
H	2.056165	-1.356533	-0.336275
H	5.117970	0.657245	-2.123913
H	-2.976283	2.109717	3.177927
H	-3.826730	0.100067	-1.640574
O	2.822881	-1.411030	-1.364901
H	2.391248	-1.707239	-2.172334
O	-2.026426	1.872239	0.182027
H	-2.150241	1.905471	1.209369
H	3.341045	-0.583182	-1.574687
H	-2.642060	1.151069	-0.236034
O	-2.186532	1.882603	2.678787
H	-1.802283	1.092889	3.073746
O	4.169444	0.725959	-1.987973
H	4.011960	1.575432	-1.569159
O	-3.394778	0.014939	-0.785582
H	-2.861234	-0.789238	-0.806446
H	1.478467	-2.085762	1.125471

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	F2	1.373948
B1	F4	1.411043
B1	O5	1.509654
B1	F3	1.384767
O5	H7	1.115618
O5	H23	0.964904
H6	O13	0.987995
H7	O11	1.284093
H8	O19	0.960678
H9	O17	0.961472
H10	O21	0.961686
O11	H12	0.962286
O11	H15	0.998918
O13	H16	1.036275
O13	H14	1.035310
O17	H18	0.962958
O19	H20	0.960110
O21	H22	0.965301

Total SCF energy

	Value	Units
Total Energy	-782.04797620	Eh
Nuclear Repulsion	662.60249557	Eh
Electronic Energy	-1444.65047177	Eh
One Electron Energy	-2390.75023133	Eh
Two Electron Energy	946.09975956	Eh
Potential Energy	-1559.37738553	Eh
Kinetic Energy	777.32940934	Eh
Virial Ratio	2.00607023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20401	-1.84585	0.35816
y	5.51934	-4.97334	0.54600
z	-4.06108	3.46030	-0.60078
μ [Debye]			2.25539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0479762	Eh
Dispersion correction	-0.00755978	Eh
Final Single Point Energy	-781.98411046	Eh
Nuclear Repulsion	662.60249557	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498446
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 )

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