GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF57_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498666
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 1.390184
B1 F2 1.391729
B1 O5 1.513798
B1 F4 1.384318
O5 H6 1.016903
O5 H7 1.035788
H8 O19 0.958677
H9 O17 0.959644
H10 O21 0.960244
O11 H12 0.999191
O11 H15 0.959821
O13 H16 0.987001
O13 H14 0.959794
O17 H18 0.968586
O19 H20 0.986138
O21 H22 0.966969

Total SCF energy

Value Units
Total Energy -781.68984215 Eh
Nuclear Repulsion 665.60419673 Eh
Electronic Energy -1447.29403888 Eh
One Electron Energy -2410.16414668 Eh
Two Electron Energy 962.87010780 Eh
Potential Energy -1558.72181110 Eh
Kinetic Energy 777.03196894 Eh
Virial Ratio 2.00599444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.68956 4.95394 -0.73562
y -1.72729 1.20913 -0.51815
z -8.62261 8.18721 -0.43540
μ [Debye] 2.54077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68984215 Eh
Dispersion correction -0.00784942 Eh
Final Single Point Energy -781.62156846 Eh
Nuclear Repulsion 665.60419673 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 1.390175
B1 F2 1.391716
B1 O5 1.513768
B1 F4 1.384316
O5 H6 1.016876
O5 H7 1.035797
H8 O19 0.958750
H9 O17 0.959600
H10 O21 0.960356
O11 H12 0.999184
O11 H15 0.959878
O13 H16 0.987042
O13 H14 0.959844
O17 H18 0.968608
O19 H20 0.986218
O21 H22 0.967100

Total SCF energy

Value Units
Total Energy -781.68985018 Eh
Nuclear Repulsion 665.59475288 Eh
Electronic Energy -1447.28460306 Eh
One Electron Energy -2410.14706794 Eh
Two Electron Energy 962.86246488 Eh
Potential Energy -1558.72133457 Eh
Kinetic Energy 777.03148439 Eh
Virial Ratio 2.00599508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.69031 4.95261 -0.73770
y -1.72662 1.20848 -0.51815
z -8.62094 8.18930 -0.43165
μ [Debye] 2.54051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68985018 Eh
Dispersion correction -0.00784893 Eh
Final Single Point Energy -781.62157044 Eh
Nuclear Repulsion 665.59475288 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 1.390175
B1 F2 1.391716
B1 O5 1.513768
B1 F4 1.384316
O5 H6 1.016876
O5 H7 1.035797
H8 O19 0.958750
H9 O17 0.959600
H10 O21 0.960356
O11 H12 0.999184
O11 H15 0.959878
O13 H16 0.987042
O13 H14 0.959844
O17 H18 0.968608
O19 H20 0.986218
O21 H22 0.967100

Total SCF energy

Value Units
Total Energy -781.68984602 Eh
Nuclear Repulsion 665.59475288 Eh
Electronic Energy -1447.28459890 Eh
One Electron Energy -2410.14683425 Eh
Two Electron Energy 962.86223535 Eh
Potential Energy -1558.72107484 Eh
Kinetic Energy 777.03122882 Eh
Virial Ratio 2.00599541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.69031 4.95262 -0.73768
y -1.72662 1.20847 -0.51816
z -8.62094 8.18927 -0.43167
μ [Debye] 2.54053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68984602 Eh
Dispersion correction -0.00784893 Eh
Final Single Point Energy -781.62156627 Eh
Nuclear Repulsion 665.59475288 Eh

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