GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF59_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498668
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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 F3 1.389881
B1 F2 1.376351
B1 O5 1.516354
B1 F4 1.399886
O5 H7 1.020246
O5 H6 1.036433
H8 O19 0.966332
H9 O17 0.961372
H10 O21 0.966063
O11 H15 0.960337
O11 H12 0.986897
O13 H16 1.000619
O13 H14 0.959331
O17 H18 0.981986
O19 H20 0.958567
O21 H22 0.959058

Total SCF energy

Value Units
Total Energy -781.68949055 Eh
Nuclear Repulsion 671.25907916 Eh
Electronic Energy -1452.94856971 Eh
One Electron Energy -2421.39528651 Eh
Two Electron Energy 968.44671679 Eh
Potential Energy -1558.70772556 Eh
Kinetic Energy 777.01823501 Eh
Virial Ratio 2.00601177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.48226 -1.91532 -0.43306
y -6.90172 7.17957 0.27785
z -6.14625 5.61616 -0.53009
μ [Debye] 1.87772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68949055 Eh
Dispersion correction -0.00804214 Eh
Final Single Point Energy -781.62095884 Eh
Nuclear Repulsion 671.25907916 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 1.390274
B1 F2 1.375947
B1 O5 1.516357
B1 F4 1.400418
O5 H7 1.020099
O5 H6 1.036350
H8 O19 0.967050
H9 O17 0.961096
H10 O21 0.966266
O11 H15 0.960373
O11 H12 0.986846
O13 H16 1.000449
O13 H14 0.959444
O17 H18 0.982193
O19 H20 0.959577
O21 H22 0.959332

Total SCF energy

Value Units
Total Energy -781.68946904 Eh
Nuclear Repulsion 671.13910630 Eh
Electronic Energy -1452.82857534 Eh
One Electron Energy -2421.15464481 Eh
Two Electron Energy 968.32606948 Eh
Potential Energy -1558.70239175 Eh
Kinetic Energy 777.01292271 Eh
Virial Ratio 2.00601862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.48039 -1.91376 -0.43337
y -6.90640 7.17915 0.27275
z -6.15167 5.62452 -0.52715
μ [Debye] 1.86800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68946904 Eh
Dispersion correction -0.00803998 Eh
Final Single Point Energy -781.62096052 Eh
Nuclear Repulsion 671.1391063 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 1.390274
B1 F2 1.375947
B1 O5 1.516357
B1 F4 1.400418
O5 H7 1.020099
O5 H6 1.036350
H8 O19 0.967050
H9 O17 0.961096
H10 O21 0.966266
O11 H15 0.960373
O11 H12 0.986846
O13 H16 1.000449
O13 H14 0.959444
O17 H18 0.982193
O19 H20 0.959577
O21 H22 0.959332

Total SCF energy

Value Units
Total Energy -781.68947948 Eh
Nuclear Repulsion 671.13910630 Eh
Electronic Energy -1452.82858577 Eh
One Electron Energy -2421.15523579 Eh
Two Electron Energy 968.32665002 Eh
Potential Energy -1558.70305945 Eh
Kinetic Energy 777.01357997 Eh
Virial Ratio 2.00601778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.48039 -1.91385 -0.43346
y -6.90640 7.17913 0.27273
z -6.15167 5.62454 -0.52713
μ [Debye] 1.86807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68947948 Eh
Dispersion correction -0.00803998 Eh
Final Single Point Energy -781.62097096 Eh
Nuclear Repulsion 671.1391063 Eh

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