GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF43_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495791
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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 1.381147
B1 F3 1.379420
B1 O5 1.497444
B1 F4 1.422471
O5 H6 1.013558
O5 H7 1.073695
H8 O16 0.993894
H9 O18 0.963735
O10 H11 0.990188
O10 H14 0.977713
O12 H13 0.982356
O12 H15 0.960580
O16 H17 0.959406
O18 H19 0.959472
O20 H22 0.958946
O20 H21 0.968893
O23 H25 0.971743
O23 H24 0.962543
O26 H28 0.968913
O26 H27 0.966096

Total SCF energy

Value Units
Total Energy -934.26420067 Eh
Nuclear Repulsion 954.98438099 Eh
Electronic Energy -1889.24858166 Eh
One Electron Energy -3198.09151208 Eh
Two Electron Energy 1308.84293042 Eh
Potential Energy -1862.89990846 Eh
Kinetic Energy 928.63570779 Eh
Virial Ratio 2.00606103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.96483 3.90343 -0.06140
y 17.07631 -16.36696 0.70935
z -2.95080 1.73256 -1.21825
μ [Debye] 3.58661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26420067 Eh
Dispersion correction -0.01175631 Eh
Final Single Point Energy -934.17784593 Eh
Nuclear Repulsion 954.98438099 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 1.381329
B1 F3 1.379319
B1 O5 1.497143
B1 F4 1.422381
O5 H6 1.013449
O5 H7 1.073747
H8 O16 0.993857
H9 O18 0.963751
O10 H11 0.990065
O10 H14 0.977653
O12 H13 0.982308
O12 H15 0.960293
O16 H17 0.959312
O18 H19 0.959317
O20 H22 0.959034
O20 H21 0.968880
O23 H25 0.971748
O23 H24 0.962589
O26 H28 0.968914
O26 H27 0.966119

Total SCF energy

Value Units
Total Energy -934.26422233 Eh
Nuclear Repulsion 955.00297093 Eh
Electronic Energy -1889.26719326 Eh
One Electron Energy -3198.12956792 Eh
Two Electron Energy 1308.86237466 Eh
Potential Energy -1862.90112863 Eh
Kinetic Energy 928.63690631 Eh
Virial Ratio 2.00605976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.95394 3.89163 -0.06230
y 17.07957 -16.36397 0.71560
z -2.95034 1.73173 -1.21861
μ [Debye] 3.59552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26422233 Eh
Dispersion correction -0.01175541 Eh
Final Single Point Energy -934.17784644 Eh
Nuclear Repulsion 955.00297093 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 1.381329
B1 F3 1.379319
B1 O5 1.497143
B1 F4 1.422381
O5 H6 1.013449
O5 H7 1.073747
H8 O16 0.993857
H9 O18 0.963751
O10 H11 0.990065
O10 H14 0.977653
O12 H13 0.982308
O12 H15 0.960293
O16 H17 0.959312
O18 H19 0.959317
O20 H22 0.959034
O20 H21 0.968880
O23 H25 0.971748
O23 H24 0.962589
O26 H28 0.968914
O26 H27 0.966119

Total SCF energy

Value Units
Total Energy -934.26422704 Eh
Nuclear Repulsion 955.00297093 Eh
Electronic Energy -1889.26719797 Eh
One Electron Energy -3198.12974464 Eh
Two Electron Energy 1308.86254667 Eh
Potential Energy -1862.90143694 Eh
Kinetic Energy 928.63720990 Eh
Virial Ratio 2.00605944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.95394 3.89168 -0.06225
y 17.07957 -16.36399 0.71557
z -2.95034 1.73172 -1.21862
μ [Debye] 3.59550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26422704 Eh
Dispersion correction -0.01175541 Eh
Final Single Point Energy -934.17785115 Eh
Nuclear Repulsion 955.00297093 Eh

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