GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF5_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496575
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 1.023776
O1 H8 1.048811
O1 H2 1.028976
H4 O11 0.980660
O5 H6 1.006087
O5 H9 0.959650
O7 H10 0.959479
O7 B22 1.467920
O11 H12 0.964267
O13 H15 0.966276
O13 H14 0.958990
O16 H17 0.980960
O16 H18 0.963264
O19 H20 0.981487
O19 H21 0.963128
B22 F25 1.418520
B22 F23 1.421067
B22 F24 1.372745

Total SCF energy

Value Units
Total Energy -857.98437192 Eh
Nuclear Repulsion 825.19027934 Eh
Electronic Energy -1683.17465126 Eh
One Electron Energy -2833.46002465 Eh
Two Electron Energy 1150.28537340 Eh
Potential Energy -1710.75235630 Eh
Kinetic Energy 852.76798438 Eh
Virial Ratio 2.00611701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.21332 -13.75456 0.45876
y 4.62424 -4.26232 0.36192
z -4.28647 3.72280 -0.56367
μ [Debye] 2.06368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98437192 Eh
Dispersion correction -0.01042713 Eh
Final Single Point Energy -857.90278356 Eh
Nuclear Repulsion 825.19027934 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 1.023490
O1 H8 1.048390
O1 H2 1.029321
H4 O11 0.980455
O5 H6 1.006164
O5 H9 0.959717
O7 H10 0.959561
O7 B22 1.468129
O11 H12 0.963555
O13 H15 0.966977
O13 H14 0.959725
O16 H17 0.981003
O16 H18 0.962679
O19 H20 0.981748
O19 H21 0.963426
B22 F25 1.419005
B22 F23 1.421006
B22 F24 1.372934

Total SCF energy

Value Units
Total Energy -857.98434784 Eh
Nuclear Repulsion 825.11526270 Eh
Electronic Energy -1683.09961055 Eh
One Electron Energy -2833.30823561 Eh
Two Electron Energy 1150.20862506 Eh
Potential Energy -1710.74975854 Eh
Kinetic Energy 852.76541070 Eh
Virial Ratio 2.00612002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.20899 -13.74926 0.45972
y 4.62541 -4.25969 0.36571
z -4.26865 3.70889 -0.55976
μ [Debye] 2.06250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98434784 Eh
Dispersion correction -0.0104264 Eh
Final Single Point Energy -857.90278678 Eh
Nuclear Repulsion 825.1152627 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 1.023490
O1 H8 1.048390
O1 H2 1.029321
H4 O11 0.980455
O5 H6 1.006164
O5 H9 0.959717
O7 H10 0.959561
O7 B22 1.468129
O11 H12 0.963555
O13 H15 0.966977
O13 H14 0.959725
O16 H17 0.981003
O16 H18 0.962679
O19 H20 0.981748
O19 H21 0.963426
B22 F25 1.419005
B22 F23 1.421006
B22 F24 1.372934

Total SCF energy

Value Units
Total Energy -857.98433914 Eh
Nuclear Repulsion 825.11526270 Eh
Electronic Energy -1683.09960185 Eh
One Electron Energy -2833.30770171 Eh
Two Electron Energy 1150.20809987 Eh
Potential Energy -1710.74921457 Eh
Kinetic Energy 852.76487543 Eh
Virial Ratio 2.00612064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.20899 -13.74922 0.45977
y 4.62541 -4.25979 0.36562
z -4.26865 3.70882 -0.55983
μ [Debye] 2.06257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98433914 Eh
Dispersion correction -0.0104264 Eh
Final Single Point Energy -857.90277808 Eh
Nuclear Repulsion 825.1152627 Eh

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