GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF16_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498598
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 O5 1.514296
B1 F2 1.385580
B1 F4 1.391035
B1 F3 1.392703
O5 H7 1.019687
O5 H6 1.036926
H8 O19 0.961413
H9 O17 0.965437
H10 O21 0.966463
O11 H15 0.986147
O11 H12 0.959804
O13 H14 0.999539
O13 H16 0.959767
O17 H18 0.960670
O19 H20 0.980481
O21 H22 0.958121

Total SCF energy

Value Units
Total Energy -781.69007935 Eh
Nuclear Repulsion 675.84727543 Eh
Electronic Energy -1457.53735478 Eh
One Electron Energy -2430.41753371 Eh
Two Electron Energy 972.88017894 Eh
Potential Energy -1558.69926684 Eh
Kinetic Energy 777.00918749 Eh
Virial Ratio 2.00602424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.26604 8.36798 0.10194
y 2.23593 -2.36259 -0.12667
z -4.18906 4.18780 -0.00126
μ [Debye] 0.41329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69007935 Eh
Dispersion correction -0.00819318 Eh
Final Single Point Energy -781.62167961 Eh
Nuclear Repulsion 675.84727543 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 O5 1.514021
B1 F2 1.385536
B1 F4 1.390902
B1 F3 1.392704
O5 H7 1.019521
O5 H6 1.037153
H8 O19 0.961656
H9 O17 0.965346
H10 O21 0.966434
O11 H15 0.985975
O11 H12 0.959635
O13 H14 0.999101
O13 H16 0.960076
O17 H18 0.960782
O19 H20 0.980275
O21 H22 0.958718

Total SCF energy

Value Units
Total Energy -781.69009323 Eh
Nuclear Repulsion 675.85247420 Eh
Electronic Energy -1457.54256742 Eh
One Electron Energy -2430.42725519 Eh
Two Electron Energy 972.88468777 Eh
Potential Energy -1558.69979756 Eh
Kinetic Energy 777.00970434 Eh
Virial Ratio 2.00602359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.26138 8.36334 0.10197
y 2.23166 -2.35826 -0.12660
z -4.17993 4.17917 -0.00076
μ [Debye] 0.41319

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69009323 Eh
Dispersion correction -0.00819294 Eh
Final Single Point Energy -781.62168235 Eh
Nuclear Repulsion 675.8524742 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 O5 1.514021
B1 F2 1.385536
B1 F4 1.390902
B1 F3 1.392704
O5 H7 1.019521
O5 H6 1.037153
H8 O19 0.961656
H9 O17 0.965346
H10 O21 0.966434
O11 H15 0.985975
O11 H12 0.959635
O13 H14 0.999101
O13 H16 0.960076
O17 H18 0.960782
O19 H20 0.980275
O21 H22 0.958718

Total SCF energy

Value Units
Total Energy -781.69008861 Eh
Nuclear Repulsion 675.85247420 Eh
Electronic Energy -1457.54256281 Eh
One Electron Energy -2430.42709875 Eh
Two Electron Energy 972.88453594 Eh
Potential Energy -1558.69952377 Eh
Kinetic Energy 777.00943516 Eh
Virial Ratio 2.00602393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.26138 8.36334 0.10196
y 2.23166 -2.35819 -0.12654
z -4.17993 4.17914 -0.00080
μ [Debye] 0.41305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69008861 Eh
Dispersion correction -0.00819294 Eh
Final Single Point Energy -781.62167774 Eh
Nuclear Repulsion 675.8524742 Eh

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