GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF19_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498604
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 1.536102
B1 F2 1.359654
B1 F3 1.389122
B1 F4 1.409975
O5 H7 1.009005
O5 H6 1.025792
H8 O19 0.987494
H9 O17 0.959762
H10 O21 0.975371
O11 H12 0.978485
O11 H15 0.960163
O13 H16 0.970943
O13 H14 0.961181
O17 H18 0.999565
O19 H20 0.960542
O21 H22 0.958850

Total SCF energy

Value Units
Total Energy -781.69181423 Eh
Nuclear Repulsion 683.86060076 Eh
Electronic Energy -1465.55241500 Eh
One Electron Energy -2446.47053227 Eh
Two Electron Energy 980.91811727 Eh
Potential Energy -1558.69767918 Eh
Kinetic Energy 777.00586494 Eh
Virial Ratio 2.00603078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.17519 17.48879 -2.68640
y -1.50274 0.58579 -0.91695
z 3.41656 -2.90819 0.50838
μ [Debye] 7.32990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69181423 Eh
Dispersion correction -0.00846806 Eh
Final Single Point Energy -781.62178372 Eh
Nuclear Repulsion 683.86060076 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 1.535494
B1 F2 1.359474
B1 F3 1.389149
B1 F4 1.409940
O5 H7 1.009000
O5 H6 1.025839
H8 O19 0.987584
H9 O17 0.959749
H10 O21 0.975396
O11 H12 0.978545
O11 H15 0.960269
O13 H16 0.971207
O13 H14 0.961817
O17 H18 0.999746
O19 H20 0.960895
O21 H22 0.958719

Total SCF energy

Value Units
Total Energy -781.69186954 Eh
Nuclear Repulsion 683.98400298 Eh
Electronic Energy -1465.67587252 Eh
One Electron Energy -2446.71962886 Eh
Two Electron Energy 981.04375634 Eh
Potential Energy -1558.69713880 Eh
Kinetic Energy 777.00526927 Eh
Virial Ratio 2.00603162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.14846 17.47060 -2.67786
y -1.51571 0.59273 -0.92298
z 3.42081 -2.91066 0.51015
μ [Debye] 7.31539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69186954 Eh
Dispersion correction -0.0084701 Eh
Final Single Point Energy -781.62178824 Eh
Nuclear Repulsion 683.98400298 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 1.535494
B1 F2 1.359474
B1 F3 1.389149
B1 F4 1.409940
O5 H7 1.009000
O5 H6 1.025839
H8 O19 0.987584
H9 O17 0.959749
H10 O21 0.975396
O11 H12 0.978545
O11 H15 0.960269
O13 H16 0.971207
O13 H14 0.961817
O17 H18 0.999746
O19 H20 0.960895
O21 H22 0.958719

Total SCF energy

Value Units
Total Energy -781.69185893 Eh
Nuclear Repulsion 683.98400298 Eh
Electronic Energy -1465.67586191 Eh
One Electron Energy -2446.71907783 Eh
Two Electron Energy 981.04321592 Eh
Potential Energy -1558.69648577 Eh
Kinetic Energy 777.00462684 Eh
Virial Ratio 2.00603244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.14846 17.47054 -2.67792
y -1.51571 0.59280 -0.92291
z 3.42081 -2.91066 0.51015
μ [Debye] 7.31547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69185893 Eh
Dispersion correction -0.0084701 Eh
Final Single Point Energy -781.62177763 Eh
Nuclear Repulsion 683.98400298 Eh

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