GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF52_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496579
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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
O1 H8 1.049466
O1 H3 1.032739
O1 H2 1.019191
H4 O11 0.961947
O5 H6 0.995928
O5 H9 0.959657
O7 H10 0.958553
O7 B22 1.467678
O11 H12 0.981836
O13 H14 0.971259
O13 H15 0.967447
O16 H17 0.999959
O16 H18 0.958085
O19 H21 0.971176
O19 H20 0.960059
B22 F23 1.425220
B22 F24 1.373952
B22 F25 1.414625

Total SCF energy

Value Units
Total Energy -857.98308903 Eh
Nuclear Repulsion 818.00480664 Eh
Electronic Energy -1675.98789567 Eh
One Electron Energy -2819.52810499 Eh
Two Electron Energy 1143.54020931 Eh
Potential Energy -1710.78103028 Eh
Kinetic Energy 852.79794125 Eh
Virial Ratio 2.00608016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.61087 -15.66471 1.94616
y 8.61920 -8.07430 0.54490
z -0.20736 0.19693 -0.01043
μ [Debye] 5.13705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98308903 Eh
Dispersion correction -0.01019889 Eh
Final Single Point Energy -857.90325062 Eh
Nuclear Repulsion 818.00480664 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
O1 H8 1.049733
O1 H3 1.032704
O1 H2 1.019249
H4 O11 0.962048
O5 H6 0.995965
O5 H9 0.959598
O7 H10 0.958652
O7 B22 1.467832
O11 H12 0.981891
O13 H14 0.971259
O13 H15 0.967382
O16 H17 0.999836
O16 H18 0.958612
O19 H21 0.971308
O19 H20 0.960931
B22 F23 1.425198
B22 F24 1.373875
B22 F25 1.414147

Total SCF energy

Value Units
Total Energy -857.98305834 Eh
Nuclear Repulsion 817.89052914 Eh
Electronic Energy -1675.87358748 Eh
One Electron Energy -2819.30649907 Eh
Two Electron Energy 1143.43291159 Eh
Potential Energy -1710.77802725 Eh
Kinetic Energy 852.79496892 Eh
Virial Ratio 2.00608363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.63420 -15.68335 1.95086
y 8.61334 -8.07163 0.54171
z -0.20814 0.19372 -0.01441
μ [Debye] 5.14643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98305834 Eh
Dispersion correction -0.01019579 Eh
Final Single Point Energy -857.90325377 Eh
Nuclear Repulsion 817.89052914 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
O1 H8 1.049733
O1 H3 1.032704
O1 H2 1.019249
H4 O11 0.962048
O5 H6 0.995965
O5 H9 0.959598
O7 H10 0.958652
O7 B22 1.467832
O11 H12 0.981891
O13 H14 0.971259
O13 H15 0.967382
O16 H17 0.999836
O16 H18 0.958612
O19 H21 0.971308
O19 H20 0.960931
B22 F23 1.425198
B22 F24 1.373875
B22 F25 1.414147

Total SCF energy

Value Units
Total Energy -857.98306885 Eh
Nuclear Repulsion 817.89052914 Eh
Electronic Energy -1675.87359800 Eh
One Electron Energy -2819.30710518 Eh
Two Electron Energy 1143.43350718 Eh
Potential Energy -1710.77869967 Eh
Kinetic Energy 852.79563081 Eh
Virial Ratio 2.00608286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.63420 -15.68338 1.95082
y 8.61334 -8.07160 0.54174
z -0.20814 0.19371 -0.01442
μ [Debye] 5.14637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98306885 Eh
Dispersion correction -0.01019579 Eh
Final Single Point Energy -857.90326429 Eh
Nuclear Repulsion 817.89052914 Eh

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