/6H2O/6Agua-BF3/basicity/gas CONF32

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF32_orca
B	-0.228157	-0.289778	-0.412056
F	0.549035	-1.119456	0.377346
F	-1.056757	0.492996	0.351510
F	0.616064	0.517958	-1.229468
O	-1.043241	-1.131462	-1.356099
H	-2.148040	-1.396405	-1.142992
H	2.015873	0.959981	-0.677921
H	4.014541	-1.453400	1.023733
H	3.192185	4.061543	0.847274
H	-5.004333	0.613490	0.503816
O	2.880128	1.144547	-0.217641
H	2.809331	2.003191	0.327068
O	-3.330468	-1.657127	-0.928959
H	-3.753848	-1.000249	-0.290332
H	3.116648	0.329287	0.380042
H	-3.478399	-2.549497	-0.597772
O	2.660662	3.299186	1.093758
H	2.564860	3.315050	2.050075
O	3.320379	-0.826776	1.249825
H	2.491475	-1.320284	1.295812
O	-4.276041	0.034473	0.745079
H	-3.570913	0.595696	1.082521
H	-0.863422	-0.991520	-2.292332

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	1.384033
B1	F3	1.371986
B1	O5	1.504663
B1	F4	1.425941
O5	H23	0.963562
O5	H6	1.155937
H6	O13	1.229602
H7	O11	0.996423
H8	O19	0.962100
H9	O17	0.961488
H10	O21	0.961186
O11	H12	1.019308
O11	H15	1.038179
O13	H16	0.963272
O13	H14	1.009249
O17	H18	0.961235
O19	H20	0.965788
O21	H22	0.962312

Total SCF energy

	Value	Units
Total Energy	-782.04872985	Eh
Nuclear Repulsion	653.78283203	Eh
Electronic Energy	-1435.83156187	Eh
One Electron Energy	-2373.45147138	Eh
Two Electron Energy	937.61990950	Eh
Potential Energy	-1559.37429277	Eh
Kinetic Energy	777.32556292	Eh
Virial Ratio	2.00607618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.15929	-0.51798	0.64131
y	2.71969	-1.92721	0.79247
z	3.23982	-2.62162	0.61820
μ [Debye]			3.03046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04872985	Eh
Dispersion correction	-0.0073532	Eh
Final Single Point Energy	-781.98436696	Eh
Nuclear Repulsion	653.78283203	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF32_orca
B	-0.228833	-0.289620	-0.412044
F	0.547258	-1.119934	0.377223
F	-1.058094	0.492497	0.351368
F	0.615643	0.518196	-1.228096
O	-1.043802	-1.131010	-1.357592
H	-2.147891	-1.397317	-1.143450
H	2.015040	0.960651	-0.675573
H	4.014522	-1.454494	1.022664
H	3.194181	4.061777	0.845653
H	-5.003876	0.611632	0.505303
O	2.879497	1.144578	-0.215498
H	2.809340	2.003261	0.329270
O	-3.330411	-1.658365	-0.929147
H	-3.752920	-1.001198	-0.290341
H	3.116260	0.328566	0.381083
H	-3.478100	-2.550173	-0.596577
O	2.661593	3.300665	1.093311
H	2.564064	3.318740	2.049282
O	3.320346	-0.828218	1.249356
H	2.491859	-1.322089	1.295513
O	-4.273750	0.034702	0.745143
H	-3.568685	0.597881	1.078959
H	-0.865673	-0.989291	-2.293510

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	1.383720
B1	F3	1.371925
B1	O5	1.505381
B1	F4	1.425359
O5	H23	0.963201
O5	H6	1.155763
H6	O13	1.229807
H7	O11	0.996385
H8	O19	0.962025
H9	O17	0.961393
H10	O21	0.960966
O11	H12	1.019329
O11	H15	1.038191
O13	H16	0.963191
O13	H14	1.009186
O17	H18	0.961103
O19	H20	0.965624
O21	H22	0.962144

Total SCF energy

	Value	Units
Total Energy	-782.04872661	Eh
Nuclear Repulsion	653.80110972	Eh
Electronic Energy	-1435.84983633	Eh
One Electron Energy	-2373.48588589	Eh
Two Electron Energy	937.63604956	Eh
Potential Energy	-1559.37807264	Eh
Kinetic Energy	777.32934603	Eh
Virial Ratio	2.00607128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.16709	-0.52136	0.64573
y	2.72218	-1.92646	0.79573
z	3.23741	-2.61951	0.61790
μ [Debye]			3.04161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04872661	Eh
Dispersion correction	-0.00735333	Eh
Final Single Point Energy	-781.98437178	Eh
Nuclear Repulsion	653.80110972	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF32_orca
B	-0.228833	-0.289620	-0.412044
F	0.547258	-1.119934	0.377223
F	-1.058094	0.492497	0.351368
F	0.615643	0.518196	-1.228096
O	-1.043802	-1.131010	-1.357592
H	-2.147891	-1.397317	-1.143450
H	2.015040	0.960651	-0.675573
H	4.014522	-1.454494	1.022664
H	3.194181	4.061777	0.845653
H	-5.003876	0.611632	0.505303
O	2.879497	1.144578	-0.215498
H	2.809340	2.003261	0.329270
O	-3.330411	-1.658365	-0.929147
H	-3.752920	-1.001198	-0.290341
H	3.116260	0.328566	0.381083
H	-3.478100	-2.550173	-0.596577
O	2.661593	3.300665	1.093311
H	2.564064	3.318740	2.049282
O	3.320346	-0.828218	1.249356
H	2.491859	-1.322089	1.295513
O	-4.273750	0.034702	0.745143
H	-3.568685	0.597881	1.078959
H	-0.865673	-0.989291	-2.293510

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	1.383720
B1	F3	1.371925
B1	O5	1.505381
B1	F4	1.425359
O5	H23	0.963201
O5	H6	1.155763
H6	O13	1.229807
H7	O11	0.996385
H8	O19	0.962025
H9	O17	0.961393
H10	O21	0.960966
O11	H12	1.019329
O11	H15	1.038191
O13	H16	0.963191
O13	H14	1.009186
O17	H18	0.961103
O19	H20	0.965624
O21	H22	0.962144

Total SCF energy

	Value	Units
Total Energy	-782.04871423	Eh
Nuclear Repulsion	653.80110972	Eh
Electronic Energy	-1435.84982395	Eh
One Electron Energy	-2373.48518189	Eh
Two Electron Energy	937.63535794	Eh
Potential Energy	-1559.37726631	Eh
Kinetic Energy	777.32855208	Eh
Virial Ratio	2.00607229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.16709	-0.52138	0.64570
y	2.72218	-1.92644	0.79574
z	3.23741	-2.61951	0.61790
μ [Debye]			3.04161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04871423	Eh
Dispersion correction	-0.00735333	Eh
Final Single Point Energy	-781.98435941	Eh
Nuclear Repulsion	653.80110972	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498401
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 )

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