GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF9_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498580
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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 -1

Bond distances

Atom1 Atom2 Distance
B1 F4 1.413706
B1 F3 1.416961
B1 F2 1.398855
B1 O5 1.458527
O5 H6 0.957023
H7 O18 0.963765
H8 O16 0.972847
H9 O20 0.963886
O10 H14 0.982872
O10 H11 0.962956
O12 H15 0.981739
O12 H13 0.961674
O16 H17 0.971656
O18 H19 0.978162
O20 H21 0.978201

Total SCF energy

Value Units
Total Energy -781.17897895 Eh
Nuclear Repulsion 661.34532023 Eh
Electronic Energy -1442.52429918 Eh
One Electron Energy -2415.79954004 Eh
Two Electron Energy 973.27524087 Eh
Potential Energy -1557.75225919 Eh
Kinetic Energy 776.57328024 Eh
Virial Ratio 2.00593080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 15.38306 -16.35583 -0.97277
y 4.95667 -4.87942 0.07724
z 2.88916 -2.61499 0.27417
μ [Debye] 2.57641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17897895 Eh
Dispersion correction -0.00806188 Eh
Final Single Point Energy -781.11127662 Eh
Nuclear Repulsion 661.34532023 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 F4 1.413636
B1 F3 1.416022
B1 F2 1.398631
B1 O5 1.458164
O5 H6 0.956962
H7 O18 0.963436
H8 O16 0.973478
H9 O20 0.963694
O10 H14 0.982974
O10 H11 0.962524
O12 H15 0.981583
O12 H13 0.961427
O16 H17 0.971482
O18 H19 0.978457
O20 H21 0.978216

Total SCF energy

Value Units
Total Energy -781.17908981 Eh
Nuclear Repulsion 661.62404940 Eh
Electronic Energy -1442.80313921 Eh
One Electron Energy -2416.36208481 Eh
Two Electron Energy 973.55894561 Eh
Potential Energy -1557.75841308 Eh
Kinetic Energy 776.57932327 Eh
Virial Ratio 2.00592311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 15.36419 -16.33943 -0.97524
y 4.95934 -4.87930 0.08004
z 2.89840 -2.62178 0.27662
μ [Debye] 2.58468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17908981 Eh
Dispersion correction -0.00806788 Eh
Final Single Point Energy -781.11127721 Eh
Nuclear Repulsion 661.6240494 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 F4 1.413636
B1 F3 1.416022
B1 F2 1.398631
B1 O5 1.458164
O5 H6 0.956962
H7 O18 0.963436
H8 O16 0.973478
H9 O20 0.963694
O10 H14 0.982974
O10 H11 0.962524
O12 H15 0.981583
O12 H13 0.961427
O16 H17 0.971482
O18 H19 0.978457
O20 H21 0.978216

Total SCF energy

Value Units
Total Energy -781.17907277 Eh
Nuclear Repulsion 661.62404940 Eh
Electronic Energy -1442.80312217 Eh
One Electron Energy -2416.36119211 Eh
Two Electron Energy 973.55806994 Eh
Potential Energy -1557.75729111 Eh
Kinetic Energy 776.57821834 Eh
Virial Ratio 2.00592452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 15.36419 -16.33937 -0.97518
y 4.95934 -4.87932 0.08002
z 2.89840 -2.62179 0.27661
μ [Debye] 2.58451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17907277 Eh
Dispersion correction -0.00806788 Eh
Final Single Point Energy -781.11126017 Eh
Nuclear Repulsion 661.6240494 Eh

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