GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF110_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495725
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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 F4 1.444617
B1 F3 1.364260
B1 O5 1.502391
B1 F2 1.377600
O5 H6 1.025707
O5 H7 1.045830
H8 O16 0.968259
H9 O18 0.965128
O10 H11 0.985462
O10 H14 0.972847
O12 H13 0.990113
O12 H15 0.959929
O16 H17 0.961598
O18 H19 0.983310
O20 H22 0.971892
O20 H21 0.959556
O23 H25 0.959369
O23 H24 0.977681
O26 H27 0.958590
O26 H28 0.971129

Total SCF energy

Value Units
Total Energy -934.26569339 Eh
Nuclear Repulsion 939.64717808 Eh
Electronic Energy -1873.91287146 Eh
One Electron Energy -3167.00859249 Eh
Two Electron Energy 1293.09572103 Eh
Potential Energy -1862.87859240 Eh
Kinetic Energy 928.61289902 Eh
Virial Ratio 2.00608735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.09561 3.39033 -0.70527
y 19.08389 -18.20177 0.88212
z -3.19208 1.35266 -1.83942
μ [Debye] 5.48640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26569339 Eh
Dispersion correction -0.01163415 Eh
Final Single Point Energy -934.17812215 Eh
Nuclear Repulsion 939.64717808 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 F4 1.444824
B1 F3 1.364041
B1 O5 1.502242
B1 F2 1.377563
O5 H6 1.025466
O5 H7 1.045729
H8 O16 0.968241
H9 O18 0.965081
O10 H11 0.985451
O10 H14 0.972731
O12 H13 0.989900
O12 H15 0.959946
O16 H17 0.961577
O18 H19 0.983271
O20 H22 0.971924
O20 H21 0.959557
O23 H25 0.958994
O23 H24 0.977506
O26 H27 0.958483
O26 H28 0.971097

Total SCF energy

Value Units
Total Energy -934.26572957 Eh
Nuclear Repulsion 939.75232837 Eh
Electronic Energy -1874.01805793 Eh
One Electron Energy -3167.21935168 Eh
Two Electron Energy 1293.20129374 Eh
Potential Energy -1862.88129092 Eh
Kinetic Energy 928.61556136 Eh
Virial Ratio 2.00608451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.07080 3.37824 -0.69256
y 19.08656 -18.20163 0.88493
z -3.20933 1.35822 -1.85111
μ [Debye] 5.50423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26572957 Eh
Dispersion correction -0.01163589 Eh
Final Single Point Energy -934.17812684 Eh
Nuclear Repulsion 939.75232837 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 F4 1.444824
B1 F3 1.364041
B1 O5 1.502242
B1 F2 1.377563
O5 H6 1.025466
O5 H7 1.045729
H8 O16 0.968241
H9 O18 0.965081
O10 H11 0.985451
O10 H14 0.972731
O12 H13 0.989900
O12 H15 0.959946
O16 H17 0.961577
O18 H19 0.983271
O20 H22 0.971924
O20 H21 0.959557
O23 H25 0.958994
O23 H24 0.977506
O26 H27 0.958483
O26 H28 0.971097

Total SCF energy

Value Units
Total Energy -934.26573735 Eh
Nuclear Repulsion 939.75232837 Eh
Electronic Energy -1874.01806572 Eh
One Electron Energy -3167.21967958 Eh
Two Electron Energy 1293.20161386 Eh
Potential Energy -1862.88179459 Eh
Kinetic Energy 928.61605724 Eh
Virial Ratio 2.00608398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.07080 3.37815 -0.69265
y 19.08656 -18.20161 0.88495
z -3.20933 1.35834 -1.85099
μ [Debye] 5.50407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26573735 Eh
Dispersion correction -0.01163589 Eh
Final Single Point Energy -934.17813463 Eh
Nuclear Repulsion 939.75232837 Eh

Report data Creative Commons License
This HTML file Creative Commons License