GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF67_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498678
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 1.377472
B1 F3 1.373340
B1 O5 1.514726
B1 F2 1.418873
O5 H7 1.033629
O5 H6 1.016191
H8 O19 0.986526
H9 O17 0.960685
H10 O21 0.962840
O11 H12 0.998320
O11 H15 0.960303
O13 H16 0.984938
O13 H14 0.959718
O17 H18 0.966729
O19 H20 0.958561
O21 H22 0.962470

Total SCF energy

Value Units
Total Energy -781.68874820 Eh
Nuclear Repulsion 672.15059794 Eh
Electronic Energy -1453.83934614 Eh
One Electron Energy -2423.18855926 Eh
Two Electron Energy 969.34921312 Eh
Potential Energy -1558.70542969 Eh
Kinetic Energy 777.01668149 Eh
Virial Ratio 2.00601283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.13991 8.86242 -1.27749
y -4.63839 4.17094 -0.46745
z -5.57352 5.10237 -0.47115
μ [Debye] 3.65918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.6887482 Eh
Dispersion correction -0.00799843 Eh
Final Single Point Energy -781.62177361 Eh
Nuclear Repulsion 672.15059794 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 1.377267
B1 F3 1.373265
B1 O5 1.514704
B1 F2 1.418734
O5 H7 1.033555
O5 H6 1.015959
H8 O19 0.986338
H9 O17 0.960783
H10 O21 0.962746
O11 H12 0.998370
O11 H15 0.960179
O13 H16 0.984902
O13 H14 0.959347
O17 H18 0.966911
O19 H20 0.958308
O21 H22 0.962216

Total SCF energy

Value Units
Total Energy -781.68874439 Eh
Nuclear Repulsion 672.15683952 Eh
Electronic Energy -1453.84558391 Eh
One Electron Energy -2423.20397331 Eh
Two Electron Energy 969.35838940 Eh
Potential Energy -1558.70767581 Eh
Kinetic Energy 777.01893142 Eh
Virial Ratio 2.00600991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.15021 8.86859 -1.28162
y -4.64010 4.16999 -0.47011
z -5.58279 5.11118 -0.47161
μ [Debye] 3.67109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68874439 Eh
Dispersion correction -0.00799782 Eh
Final Single Point Energy -781.62177368 Eh
Nuclear Repulsion 672.15683952 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 1.377267
B1 F3 1.373265
B1 O5 1.514704
B1 F2 1.418734
O5 H7 1.033555
O5 H6 1.015959
H8 O19 0.986338
H9 O17 0.960783
H10 O21 0.962746
O11 H12 0.998370
O11 H15 0.960179
O13 H16 0.984902
O13 H14 0.959347
O17 H18 0.966911
O19 H20 0.958308
O21 H22 0.962216

Total SCF energy

Value Units
Total Energy -781.68875517 Eh
Nuclear Repulsion 672.15683952 Eh
Electronic Energy -1453.84559469 Eh
One Electron Energy -2423.20448519 Eh
Two Electron Energy 969.35889050 Eh
Potential Energy -1558.70835247 Eh
Kinetic Energy 777.01959731 Eh
Virial Ratio 2.00600906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.15021 8.86859 -1.28162
y -4.64010 4.17006 -0.47004
z -5.58279 5.11118 -0.47162
μ [Debye] 3.67104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68875517 Eh
Dispersion correction -0.00799782 Eh
Final Single Point Energy -781.62178446 Eh
Nuclear Repulsion 672.15683952 Eh

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