GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF4_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495969
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 F2 1.372050
B1 F3 1.383687
B1 O5 1.593910
B1 F4 1.359843
O5 H6 1.041273
O5 H7 0.963198
H8 O12 0.963445
O9 H10 0.960913
O9 H11 0.992872
O12 H13 0.963240

Total SCF energy

Value Units
Total Energy -552.82439070 Eh
Nuclear Repulsion 360.80618071 Eh
Electronic Energy -913.63057141 Eh
One Electron Energy -1486.10996002 Eh
Two Electron Energy 572.47938861 Eh
Potential Energy -1102.36853151 Eh
Kinetic Energy 549.54414081 Eh
Virial Ratio 2.00596904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.41832 -0.80080 -0.38248
y 11.18552 -10.08170 1.10382
z -3.85228 2.61338 -1.23890
μ [Debye] 4.32822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.8243907 Eh
Dispersion correction -0.00430178 Eh
Final Single Point Energy -552.78121944 Eh
Nuclear Repulsion 360.80618071 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 F2 1.371779
B1 F3 1.383945
B1 O5 1.593776
B1 F4 1.359850
O5 H6 1.040756
O5 H7 0.963608
H8 O12 0.963287
O9 H10 0.960347
O9 H11 0.992874
O12 H13 0.962977

Total SCF energy

Value Units
Total Energy -552.82434670 Eh
Nuclear Repulsion 360.71790672 Eh
Electronic Energy -913.54225342 Eh
One Electron Energy -1485.93335177 Eh
Two Electron Energy 572.39109835 Eh
Potential Energy -1102.36969390 Eh
Kinetic Energy 549.54534720 Eh
Virial Ratio 2.00596675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.41963 -0.80285 -0.38322
y 11.20204 -10.09158 1.11045
z -3.84678 2.61406 -1.23273
μ [Debye] 4.32821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.8243467 Eh
Dispersion correction -0.00429912 Eh
Final Single Point Energy -552.78122153 Eh
Nuclear Repulsion 360.71790672 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 F2 1.371779
B1 F3 1.383945
B1 O5 1.593776
B1 F4 1.359850
O5 H6 1.040756
O5 H7 0.963608
H8 O12 0.963287
O9 H10 0.960347
O9 H11 0.992874
O12 H13 0.962977

Total SCF energy

Value Units
Total Energy -552.82434827 Eh
Nuclear Repulsion 360.71790672 Eh
Electronic Energy -913.54225499 Eh
One Electron Energy -1485.93343754 Eh
Two Electron Energy 572.39118255 Eh
Potential Energy -1102.36978005 Eh
Kinetic Energy 549.54543178 Eh
Virial Ratio 2.00596660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.41963 -0.80283 -0.38320
y 11.20204 -10.09165 1.11039
z -3.84678 2.61400 -1.23279
μ [Debye] 4.32821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.82434827 Eh
Dispersion correction -0.00429912 Eh
Final Single Point Energy -552.78122309 Eh
Nuclear Repulsion 360.71790672 Eh

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