GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF17_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498521
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 1.412666
B1 F3 1.422408
B1 O5 1.455391
B1 F2 1.395896
O5 H6 0.957915
H7 O18 0.981397
H8 O16 0.963187
H9 O20 0.963654
O10 H11 0.959898
O10 H14 0.963661
O12 H13 0.975810
O12 H15 0.965055
O16 H17 0.975796
O18 H19 0.978892
O20 H21 0.984013

Total SCF energy

Value Units
Total Energy -781.17551385 Eh
Nuclear Repulsion 651.51316156 Eh
Electronic Energy -1432.68867541 Eh
One Electron Energy -2395.81108533 Eh
Two Electron Energy 963.12240992 Eh
Potential Energy -1557.75123629 Eh
Kinetic Energy 776.57572243 Eh
Virial Ratio 2.00592317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 18.90549 -19.72753 -0.82203
y -2.61933 2.66914 0.04981
z 0.55437 -0.81104 -0.25667
μ [Debye] 2.19259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17551385 Eh
Dispersion correction -0.00810389 Eh
Final Single Point Energy -781.10971837 Eh
Nuclear Repulsion 651.51316156 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 1.412521
B1 F3 1.422549
B1 O5 1.455546
B1 F2 1.395556
O5 H6 0.957558
H7 O18 0.981166
H8 O16 0.962634
H9 O20 0.962868
O10 H11 0.959700
O10 H14 0.963899
O12 H13 0.975837
O12 H15 0.965047
O16 H17 0.975551
O18 H19 0.978772
O20 H21 0.983661

Total SCF energy

Value Units
Total Energy -781.17551759 Eh
Nuclear Repulsion 651.60908539 Eh
Electronic Energy -1432.78460298 Eh
One Electron Energy -2396.00928682 Eh
Two Electron Energy 963.22468384 Eh
Potential Energy -1557.75637958 Eh
Kinetic Energy 776.58086199 Eh
Virial Ratio 2.00591652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 18.91281 -19.72322 -0.81040
y -2.62040 2.67550 0.05510
z 0.54735 -0.80922 -0.26187
μ [Debye] 2.16928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17551759 Eh
Dispersion correction -0.00810483 Eh
Final Single Point Energy -781.10971897 Eh
Nuclear Repulsion 651.60908539 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 1.412521
B1 F3 1.422549
B1 O5 1.455546
B1 F2 1.395556
O5 H6 0.957558
H7 O18 0.981166
H8 O16 0.962634
H9 O20 0.962868
O10 H11 0.959700
O10 H14 0.963899
O12 H13 0.975837
O12 H15 0.965047
O16 H17 0.975551
O18 H19 0.978772
O20 H21 0.983661

Total SCF energy

Value Units
Total Energy -781.17552176 Eh
Nuclear Repulsion 651.60908539 Eh
Electronic Energy -1432.78460715 Eh
One Electron Energy -2396.00952514 Eh
Two Electron Energy 963.22491798 Eh
Potential Energy -1557.75664866 Eh
Kinetic Energy 776.58112689 Eh
Virial Ratio 2.00591618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 18.91281 -19.72323 -0.81042
y -2.62040 2.67550 0.05510
z 0.54735 -0.80925 -0.26190
μ [Debye] 2.16933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17552176 Eh
Dispersion correction -0.00810483 Eh
Final Single Point Energy -781.10972314 Eh
Nuclear Repulsion 651.60908539 Eh

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