GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF45_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495553
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 0.995912
O2 H6 1.001542
O2 H3 0.960054
O4 H7 0.966907
O4 H5 0.958541
O8 H9 1.040641
O8 B16 1.536806
O10 H12 0.961868
O10 H11 0.980926
O13 H15 0.962800
O13 H14 0.961342
B16 F17 1.386966
B16 F18 1.373657
B16 F19 1.390594

Total SCF energy

Value Units
Total Energy -705.39964773 Eh
Nuclear Repulsion 558.63319042 Eh
Electronic Energy -1264.03283815 Eh
One Electron Energy -2091.48912215 Eh
Two Electron Energy 827.45628399 Eh
Potential Energy -1406.59627460 Eh
Kinetic Energy 701.19662686 Eh
Virial Ratio 2.00599407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.00506 1.45747 0.45241
y 11.27736 -11.20079 0.07657
z 1.06357 -1.03845 0.02512
μ [Debye] 1.16804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39964773 Eh
Dispersion correction -0.00671737 Eh
Final Single Point Energy -705.34066482 Eh
Nuclear Repulsion 558.63319042 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 0.995771
O2 H6 1.001583
O2 H3 0.960062
O4 H7 0.966892
O4 H5 0.958624
O8 H9 1.040736
O8 B16 1.536420
O10 H12 0.961913
O10 H11 0.981053
O13 H15 0.962544
O13 H14 0.961512
B16 F17 1.387176
B16 F18 1.373968
B16 F19 1.390468

Total SCF energy

Value Units
Total Energy -705.39965203 Eh
Nuclear Repulsion 558.62420373 Eh
Electronic Energy -1264.02385576 Eh
One Electron Energy -2091.46931009 Eh
Two Electron Energy 827.44545433 Eh
Potential Energy -1406.59623209 Eh
Kinetic Energy 701.19658006 Eh
Virial Ratio 2.00599414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.99775 1.44974 0.45199
y 11.28440 -11.19981 0.08460
z 1.05217 -1.03483 0.01734
μ [Debye] 1.16964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39965203 Eh
Dispersion correction -0.00671729 Eh
Final Single Point Energy -705.34066878 Eh
Nuclear Repulsion 558.62420373 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 0.995771
O2 H6 1.001583
O2 H3 0.960062
O4 H7 0.966892
O4 H5 0.958624
O8 H9 1.040736
O8 B16 1.536420
O10 H12 0.961913
O10 H11 0.981053
O13 H15 0.962544
O13 H14 0.961512
B16 F17 1.387176
B16 F18 1.373968
B16 F19 1.390468

Total SCF energy

Value Units
Total Energy -705.39964780 Eh
Nuclear Repulsion 558.62420373 Eh
Electronic Energy -1264.02385152 Eh
One Electron Energy -2091.46910645 Eh
Two Electron Energy 827.44525493 Eh
Potential Energy -1406.59596300 Eh
Kinetic Energy 701.19631520 Eh
Virial Ratio 2.00599452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.99775 1.44979 0.45204
y 11.28440 -11.19986 0.08454
z 1.05217 -1.03478 0.01739
μ [Debye] 1.16974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.3996478 Eh
Dispersion correction -0.00671729 Eh
Final Single Point Energy -705.34066455 Eh
Nuclear Repulsion 558.62420373 Eh

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