GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF1_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495963
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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
B1 O5 1.584779
B1 F3 1.366711
B1 F4 1.366725
B1 F2 1.387673
O5 H7 0.997958
O5 H6 0.997959
H8 O12 0.962534
O9 H10 0.962535
O9 H11 0.962525
O12 H13 0.962525

Total SCF energy

Value Units
Total Energy -552.82341517 Eh
Nuclear Repulsion 359.36930952 Eh
Electronic Energy -912.19272469 Eh
One Electron Energy -1483.40565359 Eh
Two Electron Energy 571.21292890 Eh
Potential Energy -1102.38214843 Eh
Kinetic Energy 549.55873326 Eh
Virial Ratio 2.00594055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00095 0.00064 -0.00031
y 9.92149 -8.54682 1.37466
z -0.89421 1.35528 0.46107
μ [Debye] 3.68541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.82341517 Eh
Dispersion correction -0.00420756 Eh
Final Single Point Energy -552.78096478 Eh
Nuclear Repulsion 359.36930952 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
B1 F3 1.366730
B1 O5 1.584790
B1 F4 1.366737
B1 F2 1.387618
O5 H7 0.997918
O5 H6 0.997902
H8 O12 0.962485
O9 H10 0.962497
O9 H11 0.962553
O12 H13 0.962564

Total SCF energy

Value Units
Total Energy -552.82341607 Eh
Nuclear Repulsion 359.35894962 Eh
Electronic Energy -912.18236569 Eh
One Electron Energy -1483.38324630 Eh
Two Electron Energy 571.20088061 Eh
Potential Energy -1102.38246015 Eh
Kinetic Energy 549.55904408 Eh
Virial Ratio 2.00593998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00028 0.00062 0.00090
y 9.92044 -8.54735 1.37309
z -0.89612 1.35615 0.46003
μ [Debye] 3.68078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.82341607 Eh
Dispersion correction -0.0042074 Eh
Final Single Point Energy -552.78096771 Eh
Nuclear Repulsion 359.35894962 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
B1 F3 1.366730
B1 O5 1.584790
B1 F4 1.366737
B1 F2 1.387618
O5 H7 0.997918
O5 H6 0.997902
H8 O12 0.962485
O9 H10 0.962497
O9 H11 0.962553
O12 H13 0.962564

Total SCF energy

Value Units
Total Energy -552.82341740 Eh
Nuclear Repulsion 359.35894962 Eh
Electronic Energy -912.18236702 Eh
One Electron Energy -1483.38338448 Eh
Two Electron Energy 571.20101746 Eh
Potential Energy -1102.38249103 Eh
Kinetic Energy 549.55907363 Eh
Virial Ratio 2.00593993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00028 0.00057 0.00085
y 9.92044 -8.54723 1.37320
z -0.89612 1.35625 0.46013
μ [Debye] 3.68114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.8234174 Eh
Dispersion correction -0.0042074 Eh
Final Single Point Energy -552.78096904 Eh
Nuclear Repulsion 359.35894962 Eh

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