GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF12_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498590
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 F2 1.382663
B1 F4 1.369718
B1 O5 1.517830
B1 F3 1.418305
O5 H7 1.028520
O5 H6 1.029693
H8 O19 0.961527
H9 O17 0.971445
H10 O21 0.960760
O11 H15 0.960754
O11 H12 0.989478
O13 H14 0.966655
O13 H16 0.982523
O17 H18 0.959621
O19 H20 0.971308
O21 H22 0.965049

Total SCF energy

Value Units
Total Energy -781.68941767 Eh
Nuclear Repulsion 690.29612267 Eh
Electronic Energy -1471.98554034 Eh
One Electron Energy -2459.14942167 Eh
Two Electron Energy 987.16388133 Eh
Potential Energy -1558.67397139 Eh
Kinetic Energy 776.98455371 Eh
Virial Ratio 2.00605529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.76372 10.88981 -0.87391
y -6.76115 6.47307 -0.28808
z -4.17445 4.60738 0.43293
μ [Debye] 2.58482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68941767 Eh
Dispersion correction -0.00875244 Eh
Final Single Point Energy -781.62013358 Eh
Nuclear Repulsion 690.29612267 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 F2 1.382518
B1 F4 1.369683
B1 O5 1.517351
B1 F3 1.418739
O5 H7 1.028240
O5 H6 1.029204
H8 O19 0.961307
H9 O17 0.970930
H10 O21 0.959648
O11 H15 0.960388
O11 H12 0.989112
O13 H14 0.966429
O13 H16 0.982302
O17 H18 0.959101
O19 H20 0.971356
O21 H22 0.964921

Total SCF energy

Value Units
Total Energy -781.68939080 Eh
Nuclear Repulsion 690.29699359 Eh
Electronic Energy -1471.98638439 Eh
One Electron Energy -2459.14664436 Eh
Two Electron Energy 987.16025997 Eh
Potential Energy -1558.68302925 Eh
Kinetic Energy 776.99363845 Eh
Virial Ratio 2.00604349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.76156 10.88746 -0.87411
y -6.75933 6.46910 -0.29022
z -4.17668 4.60688 0.43020
μ [Debye] 2.58386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.6893908 Eh
Dispersion correction -0.00875195 Eh
Final Single Point Energy -781.62013764 Eh
Nuclear Repulsion 690.29699359 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 F2 1.382518
B1 F4 1.369683
B1 O5 1.517351
B1 F3 1.418739
O5 H7 1.028240
O5 H6 1.029204
H8 O19 0.961307
H9 O17 0.970930
H10 O21 0.959648
O11 H15 0.960388
O11 H12 0.989112
O13 H14 0.966429
O13 H16 0.982302
O17 H18 0.959101
O19 H20 0.971356
O21 H22 0.964921

Total SCF energy

Value Units
Total Energy -781.68938018 Eh
Nuclear Repulsion 690.29699359 Eh
Electronic Energy -1471.98637377 Eh
One Electron Energy -2459.14600577 Eh
Two Electron Energy 987.15963201 Eh
Potential Energy -1558.68234823 Eh
Kinetic Energy 776.99296805 Eh
Virial Ratio 2.00604434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.76156 10.88744 -0.87412
y -6.75933 6.46906 -0.29026
z -4.17668 4.60685 0.43017
μ [Debye] 2.58388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68938018 Eh
Dispersion correction -0.00875195 Eh
Final Single Point Energy -781.62012701 Eh
Nuclear Repulsion 690.29699359 Eh

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