GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF17_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498600
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 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.373567
B1 F3 1.430493
B1 F4 1.369967
B1 O5 1.514314
O5 H7 1.074245
O5 H6 0.999438
H8 O19 0.962011
H9 O17 0.959020
H10 O21 0.959360
O11 H12 0.983890
O11 H15 0.981732
O13 H14 0.961246
O13 H16 0.971979
O17 H18 0.970662
O19 H20 0.961085
O21 H22 0.974889

Total SCF energy

Value Units
Total Energy -781.69031341 Eh
Nuclear Repulsion 691.76883118 Eh
Electronic Energy -1473.45914459 Eh
One Electron Energy -2462.04692505 Eh
Two Electron Energy 988.58778046 Eh
Potential Energy -1558.68783130 Eh
Kinetic Energy 776.99751789 Eh
Virial Ratio 2.00603965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.18867 14.05108 -1.13759
y -6.34234 5.17391 -1.16843
z -1.39851 2.82825 1.42975
μ [Debye] 5.51254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69031341 Eh
Dispersion correction -0.00882457 Eh
Final Single Point Energy -781.62046304 Eh
Nuclear Repulsion 691.76883118 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.373283
B1 F3 1.431743
B1 F4 1.370283
B1 O5 1.513999
O5 H7 1.074836
O5 H6 0.999683
H8 O19 0.962151
H9 O17 0.959068
H10 O21 0.959422
O11 H12 0.984052
O11 H15 0.981560
O13 H14 0.961360
O13 H16 0.971734
O17 H18 0.970685
O19 H20 0.961385
O21 H22 0.975135

Total SCF energy

Value Units
Total Energy -781.69032714 Eh
Nuclear Repulsion 691.66868580 Eh
Electronic Energy -1473.35901294 Eh
One Electron Energy -2461.83384779 Eh
Two Electron Energy 988.47483485 Eh
Potential Energy -1558.68242747 Eh
Kinetic Energy 776.99210033 Eh
Virial Ratio 2.00604669

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.19727 14.06280 -1.13447
y -6.34123 5.16353 -1.17770
z -1.40102 2.82806 1.42704
μ [Debye] 5.51660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69032714 Eh
Dispersion correction -0.00882378 Eh
Final Single Point Energy -781.6204657 Eh
Nuclear Repulsion 691.6686858 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.373283
B1 F3 1.431743
B1 F4 1.370283
B1 O5 1.513999
O5 H7 1.074836
O5 H6 0.999683
H8 O19 0.962151
H9 O17 0.959068
H10 O21 0.959422
O11 H12 0.984052
O11 H15 0.981560
O13 H14 0.961360
O13 H16 0.971734
O17 H18 0.970685
O19 H20 0.961385
O21 H22 0.975135

Total SCF energy

Value Units
Total Energy -781.69034536 Eh
Nuclear Repulsion 691.66868580 Eh
Electronic Energy -1473.35903116 Eh
One Electron Energy -2461.83485013 Eh
Two Electron Energy 988.47581897 Eh
Potential Energy -1558.68359324 Eh
Kinetic Energy 776.99324788 Eh
Virial Ratio 2.00604522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.19727 14.06288 -1.13439
y -6.34123 5.16347 -1.17775
z -1.40102 2.82809 1.42707
μ [Debye] 5.51663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69034536 Eh
Dispersion correction -0.00882378 Eh
Final Single Point Energy -781.62048392 Eh
Nuclear Repulsion 691.6686858 Eh

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