GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF70_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498456
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.364322
B1 F3 1.391323
B1 O5 1.504864
B1 F4 1.415953
O5 H23 0.964164
O5 H6 1.127999
H6 O13 1.264538
H7 O11 0.993243
H8 O19 0.963567
H9 O17 0.960945
H10 O21 0.961250
O11 H12 1.020202
O11 H15 1.039396
O13 H14 0.999645
O13 H16 0.962462
O17 H18 0.960831
O19 H20 0.966875
O21 H22 0.960164

Total SCF energy

Value Units
Total Energy -782.04509074 Eh
Nuclear Repulsion 655.23056967 Eh
Electronic Energy -1437.27566040 Eh
One Electron Energy -2376.17604046 Eh
Two Electron Energy 938.90038005 Eh
Potential Energy -1559.39376770 Eh
Kinetic Energy 777.34867696 Eh
Virial Ratio 2.00604158

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.24073 0.30720 0.06647
y 3.71347 -2.25858 1.45489
z 5.69175 -4.51706 1.17469
μ [Debye] 4.75597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04509074 Eh
Dispersion correction -0.00745829 Eh
Final Single Point Energy -781.98237731 Eh
Nuclear Repulsion 655.23056967 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.364286
B1 F3 1.391496
B1 O5 1.505035
B1 F4 1.416136
O5 H23 0.964061
O5 H6 1.127794
H6 O13 1.265148
H7 O11 0.993386
H8 O19 0.963503
H9 O17 0.961408
H10 O21 0.960911
O11 H12 1.020312
O11 H15 1.039219
O13 H14 0.999558
O13 H16 0.963071
O17 H18 0.961750
O19 H20 0.966240
O21 H22 0.960612

Total SCF energy

Value Units
Total Energy -782.04511855 Eh
Nuclear Repulsion 655.22276313 Eh
Electronic Energy -1437.26788168 Eh
One Electron Energy -2376.16117802 Eh
Two Electron Energy 938.89329634 Eh
Potential Energy -1559.39047120 Eh
Kinetic Energy 777.34535265 Eh
Virial Ratio 2.00604592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25151 0.31321 0.06170
y 3.72325 -2.26485 1.45840
z 5.69637 -4.51796 1.17842
μ [Debye] 4.76843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04511855 Eh
Dispersion correction -0.00745813 Eh
Final Single Point Energy -781.9823788 Eh
Nuclear Repulsion 655.22276313 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F2 1.364286
B1 F3 1.391496
B1 O5 1.505035
B1 F4 1.416136
O5 H23 0.964061
O5 H6 1.127794
H6 O13 1.265148
H7 O11 0.993386
H8 O19 0.963503
H9 O17 0.961408
H10 O21 0.960911
O11 H12 1.020312
O11 H15 1.039219
O13 H14 0.999558
O13 H16 0.963071
O17 H18 0.961750
O19 H20 0.966240
O21 H22 0.960612

Total SCF energy

Value Units
Total Energy -782.04511054 Eh
Nuclear Repulsion 655.22276313 Eh
Electronic Energy -1437.26787368 Eh
One Electron Energy -2376.16068379 Eh
Two Electron Energy 938.89281011 Eh
Potential Energy -1559.38996407 Eh
Kinetic Energy 777.34485353 Eh
Virial Ratio 2.00604655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25151 0.31321 0.06170
y 3.72325 -2.26492 1.45832
z 5.69637 -4.51809 1.17828
μ [Debye] 4.76806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04511054 Eh
Dispersion correction -0.00745813 Eh
Final Single Point Energy -781.9823708 Eh
Nuclear Repulsion 655.22276313 Eh

Report data Creative Commons License
This HTML file Creative Commons License