GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF80_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496607
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 H2 1.059469
O1 H3 1.028786
O1 H8 1.017662
H4 O11 0.962703
O5 H9 0.959126
O5 H6 0.967158
O7 H10 0.960836
O7 B22 1.472365
O11 H12 1.002034
O13 H14 0.962506
O13 H15 0.981063
O16 H17 0.995087
O16 H18 0.959712
O19 H20 0.973288
O19 H21 0.961260
B22 F24 1.401856
B22 F25 1.413624
B22 F23 1.389076

Total SCF energy

Value Units
Total Energy -857.97877255 Eh
Nuclear Repulsion 807.95529506 Eh
Electronic Energy -1665.93406760 Eh
One Electron Energy -2799.54211023 Eh
Two Electron Energy 1133.60804263 Eh
Potential Energy -1710.78139043 Eh
Kinetic Energy 852.80261788 Eh
Virial Ratio 2.00606958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.68877 -8.34184 -0.65307
y 7.29833 -6.58898 0.70935
z 6.33568 -6.39684 -0.06116
μ [Debye] 2.45573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97877255 Eh
Dispersion correction -0.0098911 Eh
Final Single Point Energy -857.90068371 Eh
Nuclear Repulsion 807.95529506 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 H2 1.058934
O1 H3 1.028638
O1 H8 1.017580
H4 O11 0.962434
O5 H9 0.958825
O5 H6 0.967001
O7 H10 0.960339
O7 B22 1.472500
O11 H12 1.002029
O13 H14 0.962487
O13 H15 0.981060
O16 H17 0.995373
O16 H18 0.959355
O19 H20 0.972795
O19 H21 0.960155
B22 F24 1.401903
B22 F25 1.413781
B22 F23 1.389312

Total SCF energy

Value Units
Total Energy -857.97876482 Eh
Nuclear Repulsion 807.96252748 Eh
Electronic Energy -1665.94129230 Eh
One Electron Energy -2799.55113312 Eh
Two Electron Energy 1133.60984082 Eh
Potential Energy -1710.78653361 Eh
Kinetic Energy 852.80776879 Eh
Virial Ratio 2.00606350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.69154 -8.34195 -0.65041
y 7.31437 -6.60146 0.71292
z 6.33936 -6.40963 -0.07028
μ [Debye] 2.45941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97876482 Eh
Dispersion correction -0.00989213 Eh
Final Single Point Energy -857.90068802 Eh
Nuclear Repulsion 807.96252748 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 H2 1.058934
O1 H3 1.028638
O1 H8 1.017580
H4 O11 0.962434
O5 H9 0.958825
O5 H6 0.967001
O7 H10 0.960339
O7 B22 1.472500
O11 H12 1.002029
O13 H14 0.962487
O13 H15 0.981060
O16 H17 0.995373
O16 H18 0.959355
O19 H20 0.972795
O19 H21 0.960155
B22 F24 1.401903
B22 F25 1.413781
B22 F23 1.389312

Total SCF energy

Value Units
Total Energy -857.97876996 Eh
Nuclear Repulsion 807.96252748 Eh
Electronic Energy -1665.94129745 Eh
One Electron Energy -2799.55146107 Eh
Two Electron Energy 1133.61016362 Eh
Potential Energy -1710.78686041 Eh
Kinetic Energy 852.80809045 Eh
Virial Ratio 2.00606312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.69154 -8.34195 -0.65041
y 7.31437 -6.60148 0.71289
z 6.33936 -6.40965 -0.07029
μ [Debye] 2.45937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97876996 Eh
Dispersion correction -0.00989213 Eh
Final Single Point Energy -857.90069317 Eh
Nuclear Repulsion 807.96252748 Eh

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