GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF18_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498385
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 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.379629
B1 O5 1.491385
B1 F4 1.384425
B1 F2 1.419480
O5 H7 1.174902
O5 H23 0.962642
H6 O13 0.993678
H7 O11 1.204023
H8 O19 0.961426
H9 O17 0.961073
H10 O21 0.963562
O11 H12 0.963737
O11 H15 1.009541
O13 H14 1.032458
O13 H16 1.026914
O17 H18 0.962417
O19 H20 0.961563
O21 H22 0.961503

Total SCF energy

Value Units
Total Energy -782.04625179 Eh
Nuclear Repulsion 669.17712287 Eh
Electronic Energy -1451.22337466 Eh
One Electron Energy -2403.88890942 Eh
Two Electron Energy 952.66553476 Eh
Potential Energy -1559.37802032 Eh
Kinetic Energy 777.33176853 Eh
Virial Ratio 2.00606496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.16120 0.31785 0.15665
y -2.63023 2.12762 -0.50261
z 3.45271 -2.58851 0.86420
μ [Debye] 2.57211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04625179 Eh
Dispersion correction -0.00773142 Eh
Final Single Point Energy -781.9828752 Eh
Nuclear Repulsion 669.17712287 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.379366
B1 O5 1.491476
B1 F4 1.384716
B1 F2 1.419673
O5 H7 1.174717
O5 H23 0.962749
H6 O13 0.993406
H7 O11 1.204272
H8 O19 0.961095
H9 O17 0.961211
H10 O21 0.963575
O11 H12 0.963732
O11 H15 1.009489
O13 H14 1.032387
O13 H16 1.026920
O17 H18 0.962427
O19 H20 0.961157
O21 H22 0.961571

Total SCF energy

Value Units
Total Energy -782.04623478 Eh
Nuclear Repulsion 669.09139445 Eh
Electronic Energy -1451.13762923 Eh
One Electron Energy -2403.71710667 Eh
Two Electron Energy 952.57947744 Eh
Potential Energy -1559.37902176 Eh
Kinetic Energy 777.33278698 Eh
Virial Ratio 2.00606362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.16325 0.32098 0.15773
y -2.66908 2.15461 -0.51447
z 3.45327 -2.58727 0.86599
μ [Debye] 2.59152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04623478 Eh
Dispersion correction -0.00772935 Eh
Final Single Point Energy -781.98287587 Eh
Nuclear Repulsion 669.09139445 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.379366
B1 O5 1.491476
B1 F4 1.384716
B1 F2 1.419673
O5 H7 1.174717
O5 H23 0.962749
H6 O13 0.993406
H7 O11 1.204272
H8 O19 0.961095
H9 O17 0.961211
H10 O21 0.963575
O11 H12 0.963732
O11 H15 1.009489
O13 H14 1.032387
O13 H16 1.026920
O17 H18 0.962427
O19 H20 0.961157
O21 H22 0.961571

Total SCF energy

Value Units
Total Energy -782.04623725 Eh
Nuclear Repulsion 669.09139445 Eh
Electronic Energy -1451.13763171 Eh
One Electron Energy -2403.71727930 Eh
Two Electron Energy 952.57964759 Eh
Potential Energy -1559.37918354 Eh
Kinetic Energy 777.33294629 Eh
Virial Ratio 2.00606341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.16325 0.32096 0.15770
y -2.66908 2.15457 -0.51451
z 3.45327 -2.58736 0.86591
μ [Debye] 2.59138

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04623725 Eh
Dispersion correction -0.00772935 Eh
Final Single Point Energy -781.98287835 Eh
Nuclear Repulsion 669.09139445 Eh

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