GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF86_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498698
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 F4 1.388167
B1 F3 1.387007
B1 F2 1.389555
B1 O5 1.517728
O5 H6 1.034008
O5 H7 1.015894
H8 O19 0.961026
H9 O17 0.958699
H10 O21 0.968021
O11 H12 0.986220
O11 H15 0.959728
O13 H16 0.959554
O13 H14 0.998222
O17 H18 0.986083
O19 H20 0.965564
O21 H22 0.959655

Total SCF energy

Value Units
Total Energy -781.68972249 Eh
Nuclear Repulsion 666.92279689 Eh
Electronic Energy -1448.61251937 Eh
One Electron Energy -2412.74404607 Eh
Two Electron Energy 964.13152670 Eh
Potential Energy -1558.71536238 Eh
Kinetic Energy 777.02563989 Eh
Virial Ratio 2.00600248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.26753 1.53201 0.26447
y -10.24541 9.48588 -0.75953
z -5.33877 4.65376 -0.68500
μ [Debye] 2.68526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68972249 Eh
Dispersion correction -0.00790397 Eh
Final Single Point Energy -781.62193618 Eh
Nuclear Repulsion 666.92279689 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 F4 1.388208
B1 F3 1.387088
B1 F2 1.389620
B1 O5 1.517678
O5 H6 1.034165
O5 H7 1.016137
H8 O19 0.961041
H9 O17 0.958741
H10 O21 0.968074
O11 H12 0.986326
O11 H15 0.959738
O13 H16 0.959907
O13 H14 0.998389
O17 H18 0.986095
O19 H20 0.965620
O21 H22 0.959754

Total SCF energy

Value Units
Total Energy -781.68970875 Eh
Nuclear Repulsion 666.87914458 Eh
Electronic Energy -1448.56885333 Eh
One Electron Energy -2412.66083627 Eh
Two Electron Energy 964.09198294 Eh
Potential Energy -1558.71265700 Eh
Kinetic Energy 777.02294825 Eh
Virial Ratio 2.00600595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.26420 1.52741 0.26321
y -10.25016 9.48929 -0.76087
z -5.34126 4.65470 -0.68656
μ [Debye] 2.68946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68970875 Eh
Dispersion correction -0.00790282 Eh
Final Single Point Energy -781.62193645 Eh
Nuclear Repulsion 666.87914458 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 F4 1.388208
B1 F3 1.387088
B1 F2 1.389620
B1 O5 1.517678
O5 H6 1.034165
O5 H7 1.016137
H8 O19 0.961041
H9 O17 0.958741
H10 O21 0.968074
O11 H12 0.986326
O11 H15 0.959738
O13 H16 0.959907
O13 H14 0.998389
O17 H18 0.986095
O19 H20 0.965620
O21 H22 0.959754

Total SCF energy

Value Units
Total Energy -781.68970174 Eh
Nuclear Repulsion 666.87914458 Eh
Electronic Energy -1448.56884632 Eh
One Electron Energy -2412.66037505 Eh
Two Electron Energy 964.09152874 Eh
Potential Energy -1558.71219874 Eh
Kinetic Energy 777.02249700 Eh
Virial Ratio 2.00600652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.26420 1.52740 0.26320
y -10.25016 9.48929 -0.76086
z -5.34126 4.65470 -0.68656
μ [Debye] 2.68945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68970174 Eh
Dispersion correction -0.00790282 Eh
Final Single Point Energy -781.62192944 Eh
Nuclear Repulsion 666.87914458 Eh

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