GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF116_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498588
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 1.494343
B1 F2 1.404077
B1 F3 1.373983
B1 F4 1.407951
O5 H6 0.986725
O5 H7 1.153200
H7 O11 1.238606
H8 O19 0.959562
H9 O17 0.958080
H10 O21 0.967317
O11 H15 0.985948
O11 H12 1.002553
O13 H16 0.961894
O13 H14 0.961448
O17 H18 0.985511
O19 H20 0.966510
O21 H22 0.960494

Total SCF energy

Value Units
Total Energy -781.68554278 Eh
Nuclear Repulsion 678.41029600 Eh
Electronic Energy -1460.09583879 Eh
One Electron Energy -2435.79006575 Eh
Two Electron Energy 975.69422696 Eh
Potential Energy -1558.69771235 Eh
Kinetic Energy 777.01216957 Eh
Virial Ratio 2.00601454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.17460 11.83238 -0.34222
y -0.18712 0.35710 0.16998
z -6.32737 5.93139 -0.39598
μ [Debye] 1.39870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68554278 Eh
Dispersion correction -0.00817284 Eh
Final Single Point Energy -781.61758076 Eh
Nuclear Repulsion 678.410296 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 1.494277
B1 F2 1.404079
B1 F3 1.374018
B1 F4 1.407985
O5 H6 0.986688
O5 H7 1.153448
H7 O11 1.238463
H8 O19 0.959531
H9 O17 0.958071
H10 O21 0.967238
O11 H15 0.985977
O11 H12 1.002601
O13 H16 0.961891
O13 H14 0.961422
O17 H18 0.985526
O19 H20 0.966462
O21 H22 0.960457

Total SCF energy

Value Units
Total Energy -781.68555777 Eh
Nuclear Repulsion 678.43575278 Eh
Electronic Energy -1460.12131054 Eh
One Electron Energy -2435.84016676 Eh
Two Electron Energy 975.71885622 Eh
Potential Energy -1558.69806270 Eh
Kinetic Energy 777.01250493 Eh
Virial Ratio 2.00601413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.17324 11.83040 -0.34284
y -0.18660 0.35701 0.17041
z -6.32440 5.92944 -0.39496
μ [Debye] 1.39816

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68555777 Eh
Dispersion correction -0.00817347 Eh
Final Single Point Energy -781.61758487 Eh
Nuclear Repulsion 678.43575278 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 1.494277
B1 F2 1.404079
B1 F3 1.374018
B1 F4 1.407985
O5 H6 0.986688
O5 H7 1.153448
H7 O11 1.238463
H8 O19 0.959531
H9 O17 0.958071
H10 O21 0.967238
O11 H15 0.985977
O11 H12 1.002601
O13 H16 0.961891
O13 H14 0.961422
O17 H18 0.985526
O19 H20 0.966462
O21 H22 0.960457

Total SCF energy

Value Units
Total Energy -781.68554743 Eh
Nuclear Repulsion 678.43575278 Eh
Electronic Energy -1460.12130020 Eh
One Electron Energy -2435.84002631 Eh
Two Electron Energy 975.71872611 Eh
Potential Energy -1558.69783716 Eh
Kinetic Energy 777.01228974 Eh
Virial Ratio 2.00601439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.17324 11.83028 -0.34296
y -0.18660 0.35715 0.17055
z -6.32440 5.92938 -0.39503
μ [Debye] 1.39857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68554743 Eh
Dispersion correction -0.00817347 Eh
Final Single Point Energy -781.61757452 Eh
Nuclear Repulsion 678.43575278 Eh

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