GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF9_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498706
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 F4 1.391281
B1 F2 1.397848
B1 F3 1.371710
B1 O5 1.530371
O5 H6 0.989326
O5 H7 1.077328
H8 O19 0.962001
H9 O17 0.958298
H10 O21 0.961079
O11 H12 0.982495
O11 H15 0.983480
O13 H14 0.959733
O13 H16 0.993781
O17 H18 0.969642
O19 H20 0.962226
O21 H22 0.967600

Total SCF energy

Value Units
Total Energy -781.69118097 Eh
Nuclear Repulsion 687.63941480 Eh
Electronic Energy -1469.33059577 Eh
One Electron Energy -2453.91958177 Eh
Two Electron Energy 984.58898600 Eh
Potential Energy -1558.67600232 Eh
Kinetic Energy 776.98482135 Eh
Virial Ratio 2.00605721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.01615 11.76312 -1.25303
y -8.70881 7.03480 -1.67400
z -3.43186 3.72856 0.29670
μ [Debye] 5.36820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69118097 Eh
Dispersion correction -0.00867634 Eh
Final Single Point Energy -781.62059646 Eh
Nuclear Repulsion 687.6394148 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 1.391071
B1 F2 1.398195
B1 F3 1.371737
B1 O5 1.530002
O5 H6 0.989259
O5 H7 1.077131
H8 O19 0.962055
H9 O17 0.958335
H10 O21 0.961675
O11 H12 0.982392
O11 H15 0.983538
O13 H14 0.959860
O13 H16 0.994081
O17 H18 0.969715
O19 H20 0.962379
O21 H22 0.967879

Total SCF energy

Value Units
Total Energy -781.69119308 Eh
Nuclear Repulsion 687.59772619 Eh
Electronic Energy -1469.28891927 Eh
One Electron Energy -2453.83728446 Eh
Two Electron Energy 984.54836519 Eh
Potential Energy -1558.67398143 Eh
Kinetic Energy 776.98278836 Eh
Virial Ratio 2.00605986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.02537 11.77061 -1.25477
y -8.70677 7.03609 -1.67068
z -3.42702 3.72783 0.30081
μ [Debye] 5.36559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69119308 Eh
Dispersion correction -0.00867542 Eh
Final Single Point Energy -781.62060079 Eh
Nuclear Repulsion 687.59772619 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 1.391071
B1 F2 1.398195
B1 F3 1.371737
B1 O5 1.530002
O5 H6 0.989259
O5 H7 1.077131
H8 O19 0.962055
H9 O17 0.958335
H10 O21 0.961675
O11 H12 0.982392
O11 H15 0.983538
O13 H14 0.959860
O13 H16 0.994081
O17 H18 0.969715
O19 H20 0.962379
O21 H22 0.967879

Total SCF energy

Value Units
Total Energy -781.69118334 Eh
Nuclear Repulsion 687.59772619 Eh
Electronic Energy -1469.28890953 Eh
One Electron Energy -2453.83685352 Eh
Two Electron Energy 984.54794400 Eh
Potential Energy -1558.67338051 Eh
Kinetic Energy 776.98219717 Eh
Virial Ratio 2.00606061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.02537 11.77060 -1.25478
y -8.70677 7.03601 -1.67076
z -3.42702 3.72782 0.30080
μ [Debye] 5.36578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69118334 Eh
Dispersion correction -0.00867542 Eh
Final Single Point Energy -781.62059105 Eh
Nuclear Repulsion 687.59772619 Eh

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