GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF33_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498628
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 F3 1.416640
B1 F4 1.382283
B1 F2 1.372836
B1 O5 1.511186
O5 H6 1.037269
O5 H7 1.016216
H8 O19 0.960942
H9 O17 0.961051
H10 O21 0.966877
O11 H15 0.985750
O11 H12 0.959755
O13 H14 1.000266
O13 H16 0.960953
O17 H18 0.980642
O19 H20 0.964465
O21 H22 0.960650

Total SCF energy

Value Units
Total Energy -781.68923455 Eh
Nuclear Repulsion 676.88760854 Eh
Electronic Energy -1458.57684309 Eh
One Electron Energy -2432.46569199 Eh
Two Electron Energy 973.88884891 Eh
Potential Energy -1558.69426663 Eh
Kinetic Energy 777.00503209 Eh
Virial Ratio 2.00602854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.83145 9.06651 -0.76495
y -3.29038 3.95232 0.66194
z -2.58376 2.47825 -0.10551
μ [Debye] 2.58520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68923455 Eh
Dispersion correction -0.0082 Eh
Final Single Point Energy -781.62129772 Eh
Nuclear Repulsion 676.88760854 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 F3 1.416393
B1 F4 1.382279
B1 F2 1.372757
B1 O5 1.511303
O5 H6 1.037600
O5 H7 1.016189
H8 O19 0.960993
H9 O17 0.961333
H10 O21 0.966871
O11 H15 0.985933
O11 H12 0.959827
O13 H14 1.000445
O13 H16 0.959895
O17 H18 0.980440
O19 H20 0.964539
O21 H22 0.959036

Total SCF energy

Value Units
Total Energy -781.68919696 Eh
Nuclear Repulsion 676.85408953 Eh
Electronic Energy -1458.54328649 Eh
One Electron Energy -2432.40794135 Eh
Two Electron Energy 973.86465486 Eh
Potential Energy -1558.69760334 Eh
Kinetic Energy 777.00840638 Eh
Virial Ratio 2.00602412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.84212 9.07009 -0.77203
y -3.28483 3.95067 0.66584
z -2.57948 2.47752 -0.10196
μ [Debye] 2.60429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68919696 Eh
Dispersion correction -0.00819739 Eh
Final Single Point Energy -781.62130172 Eh
Nuclear Repulsion 676.85408953 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 F3 1.416393
B1 F4 1.382279
B1 F2 1.372757
B1 O5 1.511303
O5 H6 1.037600
O5 H7 1.016189
H8 O19 0.960993
H9 O17 0.961333
H10 O21 0.966871
O11 H15 0.985933
O11 H12 0.959827
O13 H14 1.000445
O13 H16 0.959895
O17 H18 0.980440
O19 H20 0.964539
O21 H22 0.959036

Total SCF energy

Value Units
Total Energy -781.68918766 Eh
Nuclear Repulsion 676.85408953 Eh
Electronic Energy -1458.54327719 Eh
One Electron Energy -2432.40742160 Eh
Two Electron Energy 973.86414441 Eh
Potential Energy -1558.69700698 Eh
Kinetic Energy 777.00781932 Eh
Virial Ratio 2.00602487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.84212 9.07007 -0.77206
y -3.28483 3.95064 0.66581
z -2.57948 2.47749 -0.10199
μ [Debye] 2.60429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68918766 Eh
Dispersion correction -0.00819739 Eh
Final Single Point Energy -781.62129242 Eh
Nuclear Repulsion 676.85408953 Eh

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