GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF21_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498608
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 1.367597
B1 F3 1.422737
B1 F4 1.388350
B1 O5 1.507101
O5 H7 1.082289
O5 H6 1.002167
H8 O19 0.959450
H9 O17 0.969497
H10 O21 0.975558
O11 H12 0.984604
O11 H15 0.984116
O13 H14 0.960560
O13 H16 0.972690
O17 H18 0.959322
O19 H20 0.966982
O21 H22 0.959240

Total SCF energy

Value Units
Total Energy -781.69171105 Eh
Nuclear Repulsion 688.22856572 Eh
Electronic Energy -1469.92027677 Eh
One Electron Energy -2455.11212797 Eh
Two Electron Energy 985.19185120 Eh
Potential Energy -1558.69359555 Eh
Kinetic Energy 777.00188451 Eh
Virial Ratio 2.00603580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.66134 12.95451 -0.70683
y -5.40212 4.91138 -0.49074
z -2.63304 3.73231 1.09927
μ [Debye] 3.54836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69171105 Eh
Dispersion correction -0.00863222 Eh
Final Single Point Energy -781.62017836 Eh
Nuclear Repulsion 688.22856572 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 1.367642
B1 F3 1.422966
B1 F4 1.388290
B1 O5 1.506886
O5 H7 1.082237
O5 H6 1.002205
H8 O19 0.959366
H9 O17 0.969396
H10 O21 0.975650
O11 H12 0.984499
O11 H15 0.983972
O13 H14 0.960584
O13 H16 0.972666
O17 H18 0.959229
O19 H20 0.966921
O21 H22 0.959218

Total SCF energy

Value Units
Total Energy -781.69170889 Eh
Nuclear Repulsion 688.23293780 Eh
Electronic Energy -1469.92464669 Eh
One Electron Energy -2455.11726370 Eh
Two Electron Energy 985.19261700 Eh
Potential Energy -1558.69432485 Eh
Kinetic Energy 777.00261595 Eh
Virial Ratio 2.00603485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.65207 12.95165 -0.70042
y -5.39411 4.90759 -0.48652
z -2.64179 3.73635 1.09456
μ [Debye] 3.52693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69170889 Eh
Dispersion correction -0.00863278 Eh
Final Single Point Energy -781.6201809 Eh
Nuclear Repulsion 688.2329378 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 1.367642
B1 F3 1.422966
B1 F4 1.388290
B1 O5 1.506886
O5 H7 1.082237
O5 H6 1.002205
H8 O19 0.959366
H9 O17 0.969396
H10 O21 0.975650
O11 H12 0.984499
O11 H15 0.983972
O13 H14 0.960584
O13 H16 0.972666
O17 H18 0.959229
O19 H20 0.966921
O21 H22 0.959218

Total SCF energy

Value Units
Total Energy -781.69170972 Eh
Nuclear Repulsion 688.23293780 Eh
Electronic Energy -1469.92464752 Eh
One Electron Energy -2455.11735190 Eh
Two Electron Energy 985.19270438 Eh
Potential Energy -1558.69438383 Eh
Kinetic Energy 777.00267410 Eh
Virial Ratio 2.00603477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.65207 12.95161 -0.70046
y -5.39411 4.90757 -0.48654
z -2.64179 3.73637 1.09458
μ [Debye] 3.52703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69170972 Eh
Dispersion correction -0.00863278 Eh
Final Single Point Energy -781.62018173 Eh
Nuclear Repulsion 688.2329378 Eh

Report data Creative Commons License
This HTML file Creative Commons License