GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF62_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495605
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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
H1 O8 0.993985
O2 H6 0.998178
O2 H3 0.960043
O4 H7 0.965876
O4 H5 0.961126
O8 H9 1.038415
O8 B16 1.536884
O10 H11 0.962030
O10 H12 0.962282
O13 H14 0.958116
O13 H15 0.986025
B16 F19 1.393225
B16 F17 1.367939
B16 F18 1.389984

Total SCF energy

Value Units
Total Energy -705.39863733 Eh
Nuclear Repulsion 556.53700596 Eh
Electronic Energy -1261.93564329 Eh
One Electron Energy -2087.36980729 Eh
Two Electron Energy 825.43416400 Eh
Potential Energy -1406.60073387 Eh
Kinetic Energy 701.20209654 Eh
Virial Ratio 2.00598478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.99765 -4.71829 0.27936
y 8.21564 -7.42519 0.79045
z 9.83167 -9.14594 0.68573
μ [Debye] 2.75300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39863733 Eh
Dispersion correction -0.0065999 Eh
Final Single Point Energy -705.34049139 Eh
Nuclear Repulsion 556.53700596 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
H1 O8 0.994006
O2 H6 0.998157
O2 H3 0.960080
O4 H7 0.965889
O4 H5 0.961113
O8 H9 1.038389
O8 B16 1.536889
O10 H11 0.962015
O10 H12 0.962297
O13 H14 0.958114
O13 H15 0.986035
B16 F19 1.393222
B16 F17 1.367934
B16 F18 1.389976

Total SCF energy

Value Units
Total Energy -705.39863718 Eh
Nuclear Repulsion 556.53397585 Eh
Electronic Energy -1261.93261303 Eh
One Electron Energy -2087.36457052 Eh
Two Electron Energy 825.43195749 Eh
Potential Energy -1406.60075510 Eh
Kinetic Energy 701.20211792 Eh
Virial Ratio 2.00598475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.99871 -4.71823 0.28048
y 8.21722 -7.42539 0.79183
z 9.83074 -9.14612 0.68462
μ [Debye] 2.75451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39863718 Eh
Dispersion correction -0.0065997 Eh
Final Single Point Energy -705.34049235 Eh
Nuclear Repulsion 556.53397585 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
H1 O8 0.994006
O2 H6 0.998157
O2 H3 0.960080
O4 H7 0.965889
O4 H5 0.961113
O8 H9 1.038389
O8 B16 1.536889
O10 H11 0.962015
O10 H12 0.962297
O13 H14 0.958114
O13 H15 0.986035
B16 F19 1.393222
B16 F17 1.367934
B16 F18 1.389976

Total SCF energy

Value Units
Total Energy -705.39863757 Eh
Nuclear Repulsion 556.53397585 Eh
Electronic Energy -1261.93261342 Eh
One Electron Energy -2087.36452804 Eh
Two Electron Energy 825.43191462 Eh
Potential Energy -1406.60075541 Eh
Kinetic Energy 701.20211784 Eh
Virial Ratio 2.00598475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.99871 -4.71829 0.28042
y 8.21722 -7.42546 0.79176
z 9.83074 -9.14609 0.68465
μ [Debye] 2.75439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39863757 Eh
Dispersion correction -0.0065997 Eh
Final Single Point Energy -705.34049274 Eh
Nuclear Repulsion 556.53397585 Eh

Report data Creative Commons License
This HTML file Creative Commons License