GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF7_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498680
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 F3 1.400064
B1 F4 1.360403
B1 O5 1.528533
B1 F2 1.401138
O5 H7 1.024553
O5 H6 1.015028
H8 O19 0.962082
H9 O17 0.991562
H10 O21 0.961156
O11 H15 0.989307
O11 H12 0.959967
O13 H16 0.959159
O13 H14 0.981782
O17 H18 0.959380
O19 H20 0.969356
O21 H22 0.970000

Total SCF energy

Value Units
Total Energy -781.69349676 Eh
Nuclear Repulsion 693.01368413 Eh
Electronic Energy -1474.70718088 Eh
One Electron Energy -2464.59437327 Eh
Two Electron Energy 989.88719239 Eh
Potential Energy -1558.68334394 Eh
Kinetic Energy 776.98984718 Eh
Virial Ratio 2.00605368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.00536 14.28279 -1.72257
y -6.38470 5.79455 -0.59015
z -2.26740 2.92506 0.65766
μ [Debye] 4.92089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69349676 Eh
Dispersion correction -0.00877863 Eh
Final Single Point Energy -781.62270951 Eh
Nuclear Repulsion 693.01368413 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 F3 1.400187
B1 F4 1.360218
B1 O5 1.527905
B1 F2 1.401022
O5 H7 1.024255
O5 H6 1.014732
H8 O19 0.962584
H9 O17 0.991944
H10 O21 0.960152
O11 H15 0.989057
O11 H12 0.959682
O13 H16 0.959924
O13 H14 0.981628
O17 H18 0.959388
O19 H20 0.969598
O21 H22 0.969927

Total SCF energy

Value Units
Total Energy -781.69343769 Eh
Nuclear Repulsion 692.90380408 Eh
Electronic Energy -1474.59724177 Eh
One Electron Energy -2464.37763388 Eh
Two Electron Energy 989.78039210 Eh
Potential Energy -1558.68377327 Eh
Kinetic Energy 776.99033557 Eh
Virial Ratio 2.00605297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.01526 14.29058 -1.72468
y -6.39533 5.79296 -0.60238
z -2.27777 2.93113 0.65336
μ [Debye] 4.93151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69343769 Eh
Dispersion correction -0.00877493 Eh
Final Single Point Energy -781.62271334 Eh
Nuclear Repulsion 692.90380408 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 F3 1.400187
B1 F4 1.360218
B1 O5 1.527905
B1 F2 1.401022
O5 H7 1.024255
O5 H6 1.014732
H8 O19 0.962584
H9 O17 0.991944
H10 O21 0.960152
O11 H15 0.989057
O11 H12 0.959682
O13 H16 0.959924
O13 H14 0.981628
O17 H18 0.959388
O19 H20 0.969598
O21 H22 0.969927

Total SCF energy

Value Units
Total Energy -781.69343716 Eh
Nuclear Repulsion 692.90380408 Eh
Electronic Energy -1474.59724124 Eh
One Electron Energy -2464.37764629 Eh
Two Electron Energy 989.78040505 Eh
Potential Energy -1558.68373318 Eh
Kinetic Energy 776.99029603 Eh
Virial Ratio 2.00605302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.01526 14.29058 -1.72468
y -6.39533 5.79317 -0.60216
z -2.27777 2.93109 0.65332
μ [Debye] 4.93132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.69343716 Eh
Dispersion correction -0.00877493 Eh
Final Single Point Energy -781.62271281 Eh
Nuclear Repulsion 692.90380408 Eh

Report data Creative Commons License
This HTML file Creative Commons License