GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF21_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498566
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 )
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 F2 1.409733
B1 F4 1.406483
B1 F3 1.421826
B1 O5 1.451496
O5 H6 0.957218
H7 O18 0.959617
H8 O16 0.963356
H9 O20 0.978354
O10 H14 0.967018
O10 H11 0.976220
O12 H15 0.978552
O12 H13 0.964896
O16 H17 0.978460
O18 H19 0.960126
O20 H21 0.963803

Total SCF energy

Value Units
Total Energy -781.17383010 Eh
Nuclear Repulsion 651.36864954 Eh
Electronic Energy -1432.54247965 Eh
One Electron Energy -2395.38350544 Eh
Two Electron Energy 962.84102579 Eh
Potential Energy -1557.75883188 Eh
Kinetic Energy 776.58500177 Eh
Virial Ratio 2.00590898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 10.74588 -11.58960 -0.84372
y 1.71655 -1.22796 0.48858
z -5.13127 4.61011 -0.52116
μ [Debye] 2.81002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.1738301 Eh
Dispersion correction -0.00786856 Eh
Final Single Point Energy -781.10867558 Eh
Nuclear Repulsion 651.36864954 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 F2 1.409370
B1 F4 1.406181
B1 F3 1.421539
B1 O5 1.451221
O5 H6 0.956608
H7 O18 0.959852
H8 O16 0.963288
H9 O20 0.978470
O10 H14 0.967127
O10 H11 0.976068
O12 H15 0.978642
O12 H13 0.964715
O16 H17 0.978583
O18 H19 0.959515
O20 H21 0.963709

Total SCF energy

Value Units
Total Energy -781.17381454 Eh
Nuclear Repulsion 651.41043870 Eh
Electronic Energy -1432.58425324 Eh
One Electron Energy -2395.45698688 Eh
Two Electron Energy 962.87273364 Eh
Potential Energy -1557.76292115 Eh
Kinetic Energy 776.58910661 Eh
Virial Ratio 2.00590365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 10.74017 -11.58355 -0.84339
y 1.70362 -1.21418 0.48944
z -5.11004 4.59713 -0.51291
μ [Debye] 2.80051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17381454 Eh
Dispersion correction -0.0078695 Eh
Final Single Point Energy -781.10868737 Eh
Nuclear Repulsion 651.4104387 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 F2 1.409032
B1 F4 1.405945
B1 F3 1.421262
B1 O5 1.450839
O5 H6 0.956167
H7 O18 0.960034
H8 O16 0.963264
H9 O20 0.978551
O10 H14 0.967273
O10 H11 0.975652
O12 H15 0.978620
O12 H13 0.964575
O16 H17 0.978556
O18 H19 0.959055
O20 H21 0.963629

Total SCF energy

Value Units
Total Energy -781.17380627 Eh
Nuclear Repulsion 651.51838038 Eh
Electronic Energy -1432.69218665 Eh
One Electron Energy -2395.69044241 Eh
Two Electron Energy 962.99825576 Eh
Potential Energy -1557.76887786 Eh
Kinetic Energy 776.59507159 Eh
Virial Ratio 2.00589591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 10.72822 -11.57666 -0.84843
y 1.68469 -1.19385 0.49084
z -5.09239 4.57479 -0.51760
μ [Debye] 2.81747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17380627 Eh
Dispersion correction -0.0078672 Eh
Final Single Point Energy -781.1086997 Eh
Nuclear Repulsion 651.51838038 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 F2 1.409049
B1 F4 1.406122
B1 F3 1.421205
B1 O5 1.450602
O5 H6 0.956495
H7 O18 0.959889
H8 O16 0.963336
H9 O20 0.978824
O10 H14 0.967479
O10 H11 0.975356
O12 H15 0.978780
O12 H13 0.964403
O16 H17 0.978588
O18 H19 0.959436
O20 H21 0.963599

Total SCF energy

Value Units
Total Energy -781.17376598 Eh
Nuclear Repulsion 651.51083755 Eh
Electronic Energy -1432.68460352 Eh
One Electron Energy -2395.67336622 Eh
Two Electron Energy 962.98876269 Eh
Potential Energy -1557.76564357 Eh
Kinetic Energy 776.59187759 Eh
Virial Ratio 2.00590000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 10.73057 -11.58004 -0.84947
y 1.65549 -1.16492 0.49057
z -5.06100 4.54542 -0.51558
μ [Debye] 2.81679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17376598 Eh
Dispersion correction -0.00786587 Eh
Final Single Point Energy -781.1087042 Eh
Nuclear Repulsion 651.51083755 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 F2 1.409049
B1 F4 1.406122
B1 F3 1.421205
B1 O5 1.450602
O5 H6 0.956495
H7 O18 0.959889
H8 O16 0.963336
H9 O20 0.978824
O10 H14 0.967479
O10 H11 0.975356
O12 H15 0.978780
O12 H13 0.964403
O16 H17 0.978588
O18 H19 0.959436
O20 H21 0.963599

Total SCF energy

Value Units
Total Energy -781.17378381 Eh
Nuclear Repulsion 651.51083755 Eh
Electronic Energy -1432.68462136 Eh
One Electron Energy -2395.67423001 Eh
Two Electron Energy 962.98960865 Eh
Potential Energy -1557.76679475 Eh
Kinetic Energy 776.59301094 Eh
Virial Ratio 2.00589855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 10.73057 -11.58005 -0.84948
y 1.65549 -1.16488 0.49062
z -5.06100 4.54543 -0.51556
μ [Debye] 2.81685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.17378381 Eh
Dispersion correction -0.00786587 Eh
Final Single Point Energy -781.10872203 Eh
Nuclear Repulsion 651.51083755 Eh

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