GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF56_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496585
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 H3 1.020566
O1 H2 1.101010
O1 H8 1.003042
H2 O11 1.337523
H4 O11 0.987814
O5 H9 0.958873
O5 H6 0.969131
O7 H10 0.960239
O7 B22 1.483298
O11 H12 0.985131
O13 H15 0.958960
O13 H14 0.970489
O16 H18 0.959426
O16 H17 0.988314
O19 H20 0.966654
O19 H21 0.960300
B22 F24 1.381766
B22 F23 1.415693
B22 F25 1.401312

Total SCF energy

Value Units
Total Energy -857.97869016 Eh
Nuclear Repulsion 817.82515341 Eh
Electronic Energy -1675.80384357 Eh
One Electron Energy -2819.08080740 Eh
Two Electron Energy 1143.27696383 Eh
Potential Energy -1710.77745106 Eh
Kinetic Energy 852.79876090 Eh
Virial Ratio 2.00607403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.17048 -11.28208 -0.11160
y 8.12363 -7.62973 0.49391
z 4.46765 -4.60724 -0.13959
μ [Debye] 1.33507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97869016 Eh
Dispersion correction -0.01021217 Eh
Final Single Point Energy -857.89930119 Eh
Nuclear Repulsion 817.82515341 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 H3 1.020545
O1 H2 1.100994
O1 H8 1.003143
H2 O11 1.337662
H4 O11 0.987637
O5 H9 0.959082
O5 H6 0.968610
O7 H10 0.960519
O7 B22 1.483263
O11 H12 0.984973
O13 H15 0.959472
O13 H14 0.970344
O16 H18 0.959153
O16 H17 0.988291
O19 H20 0.966588
O19 H21 0.960284
B22 F24 1.381660
B22 F23 1.415670
B22 F25 1.401369

Total SCF energy

Value Units
Total Energy -857.97871588 Eh
Nuclear Repulsion 817.84977160 Eh
Electronic Energy -1675.82848748 Eh
One Electron Energy -2819.12709919 Eh
Two Electron Energy 1143.29861170 Eh
Potential Energy -1710.77828859 Eh
Kinetic Energy 852.79957271 Eh
Virial Ratio 2.00607311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.17763 -11.28352 -0.10589
y 8.11710 -7.62789 0.48922
z 4.46184 -4.60511 -0.14326
μ [Debye] 1.32337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97871588 Eh
Dispersion correction -0.01021259 Eh
Final Single Point Energy -857.89930492 Eh
Nuclear Repulsion 817.8497716 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 H3 1.020545
O1 H2 1.100994
O1 H8 1.003143
H2 O11 1.337662
H4 O11 0.987637
O5 H9 0.959082
O5 H6 0.968610
O7 H10 0.960519
O7 B22 1.483263
O11 H12 0.984973
O13 H15 0.959472
O13 H14 0.970344
O16 H18 0.959153
O16 H17 0.988291
O19 H20 0.966588
O19 H21 0.960284
B22 F24 1.381660
B22 F23 1.415670
B22 F25 1.401369

Total SCF energy

Value Units
Total Energy -857.97871536 Eh
Nuclear Repulsion 817.84977160 Eh
Electronic Energy -1675.82848696 Eh
One Electron Energy -2819.12715823 Eh
Two Electron Energy 1143.29867127 Eh
Potential Energy -1710.77826996 Eh
Kinetic Energy 852.79955460 Eh
Virial Ratio 2.00607313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.17763 -11.28358 -0.10595
y 8.11710 -7.62783 0.48927
z 4.46184 -4.60506 -0.14322
μ [Debye] 1.32351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97871536 Eh
Dispersion correction -0.01021259 Eh
Final Single Point Energy -857.8993044 Eh
Nuclear Repulsion 817.8497716 Eh

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