GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF49_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498656
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 1.388718
B1 F3 1.388904
B1 O5 1.516401
B1 F4 1.387473
O5 H7 1.019241
O5 H6 1.034989
H8 O19 0.966690
H9 O17 0.958634
H10 O21 0.961245
O11 H15 0.986767
O11 H12 0.960205
O13 H14 0.998621
O13 H16 0.960054
O17 H18 0.966233
O19 H20 0.959439
O21 H22 0.981118

Total SCF energy

Value Units
Total Energy -781.68925418 Eh
Nuclear Repulsion 672.41181075 Eh
Electronic Energy -1454.10106493 Eh
One Electron Energy -2423.59053184 Eh
Two Electron Energy 969.48946691 Eh
Potential Energy -1558.70773744 Eh
Kinetic Energy 777.01848326 Eh
Virial Ratio 2.00601115

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.67429 7.72942 0.05513
y -2.18638 2.60012 0.41374
z -4.38995 4.25253 -0.13741
μ [Debye] 1.11695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68925418 Eh
Dispersion correction -0.00809179 Eh
Final Single Point Energy -781.62088365 Eh
Nuclear Repulsion 672.41181075 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 1.388491
B1 F3 1.389164
B1 O5 1.516368
B1 F4 1.387491
O5 H7 1.019382
O5 H6 1.035052
H8 O19 0.966593
H9 O17 0.958943
H10 O21 0.961222
O11 H15 0.986728
O11 H12 0.960194
O13 H14 0.998653
O13 H16 0.959970
O17 H18 0.966268
O19 H20 0.959408
O21 H22 0.981216

Total SCF energy

Value Units
Total Energy -781.68925392 Eh
Nuclear Repulsion 672.43662766 Eh
Electronic Energy -1454.12588158 Eh
One Electron Energy -2423.64756250 Eh
Two Electron Energy 969.52168092 Eh
Potential Energy -1558.70733986 Eh
Kinetic Energy 777.01808594 Eh
Virial Ratio 2.00601166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.67767 7.73061 0.05294
y -2.18191 2.59992 0.41801
z -4.39030 4.25240 -0.13791
μ [Debye] 1.12690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68925392 Eh
Dispersion correction -0.00809147 Eh
Final Single Point Energy -781.62088423 Eh
Nuclear Repulsion 672.43662766 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 1.388491
B1 F3 1.389164
B1 O5 1.516368
B1 F4 1.387491
O5 H7 1.019382
O5 H6 1.035052
H8 O19 0.966593
H9 O17 0.958943
H10 O21 0.961222
O11 H15 0.986728
O11 H12 0.960194
O13 H14 0.998653
O13 H16 0.959970
O17 H18 0.966268
O19 H20 0.959408
O21 H22 0.981216

Total SCF energy

Value Units
Total Energy -781.68925295 Eh
Nuclear Repulsion 672.43662766 Eh
Electronic Energy -1454.12588061 Eh
One Electron Energy -2423.64739281 Eh
Two Electron Energy 969.52151219 Eh
Potential Energy -1558.70725788 Eh
Kinetic Energy 777.01800492 Eh
Virial Ratio 2.00601176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.67767 7.73065 0.05298
y -2.18191 2.59989 0.41798
z -4.39030 4.25239 -0.13791
μ [Debye] 1.12683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68925295 Eh
Dispersion correction -0.00809147 Eh
Final Single Point Energy -781.62088326 Eh
Nuclear Repulsion 672.43662766 Eh

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