GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF28_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498391
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 1.427855
B1 O5 1.488173
B1 F4 1.373437
B1 F3 1.388090
O5 H23 0.962981
O5 H7 1.192791
H6 O13 0.995424
H7 O11 1.190976
H8 O19 0.961029
H9 O17 0.961041
H10 O21 0.962187
O11 H12 0.964106
O11 H15 1.014759
O13 H14 1.017391
O13 H16 1.044964
O17 H18 0.961166
O19 H20 0.962320
O21 H22 0.969735

Total SCF energy

Value Units
Total Energy -782.05034109 Eh
Nuclear Repulsion 654.35518967 Eh
Electronic Energy -1436.40553077 Eh
One Electron Energy -2374.59227101 Eh
Two Electron Energy 938.18674024 Eh
Potential Energy -1559.37644955 Eh
Kinetic Energy 777.32610846 Eh
Virial Ratio 2.00607754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.46315 2.44642 -1.01673
y 1.66454 -0.98704 0.67750
z -5.33718 4.27936 -1.05782
μ [Debye] 4.10776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.05034109 Eh
Dispersion correction -0.00742823 Eh
Final Single Point Energy -781.98472335 Eh
Nuclear Repulsion 654.35518967 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 1.427605
B1 O5 1.488517
B1 F4 1.373270
B1 F3 1.388080
O5 H23 0.962939
O5 H7 1.192651
H6 O13 0.995426
H7 O11 1.191056
H8 O19 0.961030
H9 O17 0.961050
H10 O21 0.962155
O11 H12 0.964109
O11 H15 1.014765
O13 H14 1.017354
O13 H16 1.044966
O17 H18 0.961496
O19 H20 0.962291
O21 H22 0.969801

Total SCF energy

Value Units
Total Energy -782.05036361 Eh
Nuclear Repulsion 654.39370908 Eh
Electronic Energy -1436.44407269 Eh
One Electron Energy -2374.66808489 Eh
Two Electron Energy 938.22401220 Eh
Potential Energy -1559.37612689 Eh
Kinetic Energy 777.32576328 Eh
Virial Ratio 2.00607802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.46994 2.45013 -1.01981
y 1.66328 -0.98431 0.67897
z -5.32813 4.27234 -1.05579
μ [Debye] 4.11087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.05036361 Eh
Dispersion correction -0.00742898 Eh
Final Single Point Energy -781.9847277 Eh
Nuclear Repulsion 654.39370908 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 1.427605
B1 O5 1.488517
B1 F4 1.373270
B1 F3 1.388080
O5 H23 0.962939
O5 H7 1.192651
H6 O13 0.995426
H7 O11 1.191056
H8 O19 0.961030
H9 O17 0.961050
H10 O21 0.962155
O11 H12 0.964109
O11 H15 1.014765
O13 H14 1.017354
O13 H16 1.044966
O17 H18 0.961496
O19 H20 0.962291
O21 H22 0.969801

Total SCF energy

Value Units
Total Energy -782.05036192 Eh
Nuclear Repulsion 654.39370908 Eh
Electronic Energy -1436.44407100 Eh
One Electron Energy -2374.66792944 Eh
Two Electron Energy 938.22385843 Eh
Potential Energy -1559.37602838 Eh
Kinetic Energy 777.32566646 Eh
Virial Ratio 2.00607814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.46994 2.45014 -1.01980
y 1.66328 -0.98428 0.67899
z -5.32813 4.27236 -1.05577
μ [Debye] 4.11086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.05036192 Eh
Dispersion correction -0.00742898 Eh
Final Single Point Energy -781.98472602 Eh
Nuclear Repulsion 654.39370908 Eh

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