GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF140_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496517
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 1.031670
O1 H2 1.031056
O1 H3 1.039215
H4 O11 0.961683
O5 H6 0.970991
O5 H9 0.958839
O7 H10 0.959440
O7 B22 1.464763
O11 H12 0.991783
O13 H15 0.959071
O13 H14 0.966471
O16 H17 0.959035
O16 H18 1.003781
O19 H20 0.981109
O19 H21 0.963507
B22 F25 1.410160
B22 F23 1.398415
B22 F24 1.403762

Total SCF energy

Value Units
Total Energy -857.97798368 Eh
Nuclear Repulsion 805.26867025 Eh
Electronic Energy -1663.24665393 Eh
One Electron Energy -2794.13100261 Eh
Two Electron Energy 1130.88434867 Eh
Potential Energy -1710.78670721 Eh
Kinetic Energy 852.80872353 Eh
Virial Ratio 2.00606145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.54147 -12.05183 0.48963
y 4.60714 -4.11473 0.49240
z -6.65891 6.35149 -0.30742
μ [Debye] 1.93028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97798368 Eh
Dispersion correction -0.00981086 Eh
Final Single Point Energy -857.9005088 Eh
Nuclear Repulsion 805.26867025 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 1.031636
O1 H2 1.031022
O1 H3 1.039266
H4 O11 0.961656
O5 H6 0.970987
O5 H9 0.958872
O7 H10 0.959494
O7 B22 1.464763
O11 H12 0.991812
O13 H15 0.959021
O13 H14 0.966513
O16 H17 0.959056
O16 H18 1.003785
O19 H20 0.981058
O19 H21 0.963516
B22 F25 1.410154
B22 F23 1.398420
B22 F24 1.403782

Total SCF energy

Value Units
Total Energy -857.97798391 Eh
Nuclear Repulsion 805.26294408 Eh
Electronic Energy -1663.24092799 Eh
One Electron Energy -2794.11946564 Eh
Two Electron Energy 1130.87853766 Eh
Potential Energy -1710.78670390 Eh
Kinetic Energy 852.80871999 Eh
Virial Ratio 2.00606146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.54252 -12.05216 0.49035
y 4.60754 -4.11494 0.49260
z -6.65659 6.34987 -0.30672
μ [Debye] 1.93107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97798391 Eh
Dispersion correction -0.00981069 Eh
Final Single Point Energy -857.90051273 Eh
Nuclear Repulsion 805.26294408 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 1.031636
O1 H2 1.031022
O1 H3 1.039266
H4 O11 0.961656
O5 H6 0.970987
O5 H9 0.958872
O7 H10 0.959494
O7 B22 1.464763
O11 H12 0.991812
O13 H15 0.959021
O13 H14 0.966513
O16 H17 0.959056
O16 H18 1.003785
O19 H20 0.981058
O19 H21 0.963516
B22 F25 1.410154
B22 F23 1.398420
B22 F24 1.403782

Total SCF energy

Value Units
Total Energy -857.97798585 Eh
Nuclear Repulsion 805.26294408 Eh
Electronic Energy -1663.24092992 Eh
One Electron Energy -2794.11955619 Eh
Two Electron Energy 1130.87862627 Eh
Potential Energy -1710.78675429 Eh
Kinetic Energy 852.80876845 Eh
Virial Ratio 2.00606140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.54252 -12.05217 0.49035
y 4.60754 -4.11498 0.49256
z -6.65659 6.34982 -0.30678
μ [Debye] 1.93104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97798585 Eh
Dispersion correction -0.00981069 Eh
Final Single Point Energy -857.90051467 Eh
Nuclear Repulsion 805.26294408 Eh

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