GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF11_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498377
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 F2 1.374655
B1 O5 1.502650
B1 F3 1.425965
B1 F4 1.375233
O5 H23 0.964484
O5 H7 1.127944
H6 O13 0.992169
H7 O11 1.265743
H8 O19 0.960546
H9 O17 0.961737
H10 O21 0.961597
O11 H12 0.962848
O11 H15 0.999307
O13 H16 1.033972
O13 H14 1.032313
O17 H18 0.963305
O19 H20 0.961130
O21 H22 0.964355

Total SCF energy

Value Units
Total Energy -782.04728417 Eh
Nuclear Repulsion 665.42971504 Eh
Electronic Energy -1447.47699921 Eh
One Electron Energy -2396.34683381 Eh
Two Electron Energy 948.86983460 Eh
Potential Energy -1559.37388326 Eh
Kinetic Energy 777.32659910 Eh
Virial Ratio 2.00607298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.40435 -1.93760 0.46675
y 6.65395 -6.02643 0.62752
z 1.49713 -0.83109 0.66605
μ [Debye] 2.61107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04728417 Eh
Dispersion correction -0.0075734 Eh
Final Single Point Energy -781.98360176 Eh
Nuclear Repulsion 665.42971504 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 F2 1.374420
B1 O5 1.502785
B1 F3 1.425740
B1 F4 1.375141
O5 H23 0.963752
O5 H7 1.127344
H6 O13 0.992015
H7 O11 1.265528
H8 O19 0.959917
H9 O17 0.961663
H10 O21 0.961260
O11 H12 0.962956
O11 H15 0.999018
O13 H16 1.034102
O13 H14 1.032310
O17 H18 0.963448
O19 H20 0.960450
O21 H22 0.964000

Total SCF energy

Value Units
Total Energy -782.04724313 Eh
Nuclear Repulsion 665.33665947 Eh
Electronic Energy -1447.38390259 Eh
One Electron Energy -2396.15903448 Eh
Two Electron Energy 948.77513189 Eh
Potential Energy -1559.38127128 Eh
Kinetic Energy 777.33402815 Eh
Virial Ratio 2.00606331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.41010 -1.94320 0.46690
y 6.66075 -6.03204 0.62870
z 1.50616 -0.83945 0.66671
μ [Debye] 2.61417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04724313 Eh
Dispersion correction -0.00757079 Eh
Final Single Point Energy -781.98360238 Eh
Nuclear Repulsion 665.33665947 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 F2 1.374420
B1 O5 1.502785
B1 F3 1.425740
B1 F4 1.375141
O5 H23 0.963752
O5 H7 1.127344
H6 O13 0.992015
H7 O11 1.265528
H8 O19 0.959917
H9 O17 0.961663
H10 O21 0.961260
O11 H12 0.962956
O11 H15 0.999018
O13 H16 1.034102
O13 H14 1.032310
O17 H18 0.963448
O19 H20 0.960450
O21 H22 0.964000

Total SCF energy

Value Units
Total Energy -782.04723250 Eh
Nuclear Repulsion 665.33665947 Eh
Electronic Energy -1447.38389197 Eh
One Electron Energy -2396.15837164 Eh
Two Electron Energy 948.77447968 Eh
Potential Energy -1559.38058720 Eh
Kinetic Energy 777.33335470 Eh
Virial Ratio 2.00606417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.41010 -1.94321 0.46690
y 6.66075 -6.03204 0.62870
z 1.50616 -0.83948 0.66667
μ [Debye] 2.61412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.0472325 Eh
Dispersion correction -0.00757079 Eh
Final Single Point Energy -781.98359175 Eh
Nuclear Repulsion 665.33665947 Eh

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