GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF44_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498650
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 1.385219
B1 F3 1.372255
B1 O5 1.515722
B1 F2 1.410873
O5 H6 1.017291
O5 H7 1.036093
H8 O19 0.959306
H9 O17 0.981156
H10 O21 0.960658
O11 H15 0.959951
O11 H12 1.001887
O13 H14 0.960439
O13 H16 0.986320
O17 H18 0.961899
O19 H20 0.965716
O21 H22 0.965306

Total SCF energy

Value Units
Total Energy -781.68868168 Eh
Nuclear Repulsion 676.89885535 Eh
Electronic Energy -1458.58753704 Eh
One Electron Energy -2432.46919133 Eh
Two Electron Energy 973.88165429 Eh
Potential Energy -1558.69515132 Eh
Kinetic Energy 777.00646963 Eh
Virial Ratio 2.00602596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.73817 10.20835 -0.52982
y -5.09881 3.94907 -1.14975
z -0.43260 0.62923 0.19663
μ [Debye] 3.25636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68868168 Eh
Dispersion correction -0.00817129 Eh
Final Single Point Energy -781.62075361 Eh
Nuclear Repulsion 676.89885535 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 1.385208
B1 F3 1.372478
B1 O5 1.515843
B1 F2 1.410570
O5 H6 1.017116
O5 H7 1.036012
H8 O19 0.959175
H9 O17 0.980937
H10 O21 0.960721
O11 H15 0.959766
O11 H12 1.001735
O13 H14 0.959803
O13 H16 0.986211
O17 H18 0.961858
O19 H20 0.965581
O21 H22 0.965140

Total SCF energy

Value Units
Total Energy -781.68866119 Eh
Nuclear Repulsion 676.85619034 Eh
Electronic Energy -1458.54485153 Eh
One Electron Energy -2432.37800538 Eh
Two Electron Energy 973.83315385 Eh
Potential Energy -1558.69779894 Eh
Kinetic Energy 777.00913774 Eh
Virial Ratio 2.00602248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.75441 10.22108 -0.53333
y -5.11305 3.96007 -1.15298
z -0.42707 0.62728 0.20021
μ [Debye] 3.26884

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68866119 Eh
Dispersion correction -0.00817012 Eh
Final Single Point Energy -781.62075416 Eh
Nuclear Repulsion 676.85619034 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 1.385208
B1 F3 1.372478
B1 O5 1.515843
B1 F2 1.410570
O5 H6 1.017116
O5 H7 1.036012
H8 O19 0.959175
H9 O17 0.980937
H10 O21 0.960721
O11 H15 0.959766
O11 H12 1.001735
O13 H14 0.959803
O13 H16 0.986211
O17 H18 0.961858
O19 H20 0.965581
O21 H22 0.965140

Total SCF energy

Value Units
Total Energy -781.68866728 Eh
Nuclear Repulsion 676.85619034 Eh
Electronic Energy -1458.54485762 Eh
One Electron Energy -2432.37831638 Eh
Two Electron Energy 973.83345876 Eh
Potential Energy -1558.69818074 Eh
Kinetic Energy 777.00951346 Eh
Virial Ratio 2.00602200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.75441 10.22109 -0.53332
y -5.11305 3.96011 -1.15294
z -0.42707 0.62731 0.20024
μ [Debye] 3.26876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68866728 Eh
Dispersion correction -0.00817012 Eh
Final Single Point Energy -781.62076024 Eh
Nuclear Repulsion 676.85619034 Eh

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