GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF77_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498688
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 1.403092
B1 F2 1.390166
B1 F4 1.374027
B1 O5 1.514770
O5 H6 1.017419
O5 H7 1.035782
H8 O19 0.987534
H9 O17 0.981718
H10 O21 0.958713
O11 H15 0.959225
O11 H12 1.000303
O13 H14 0.966869
O13 H16 0.959582
O17 H18 0.960939
O19 H20 0.960134
O21 H22 0.967206

Total SCF energy

Value Units
Total Energy -781.68837544 Eh
Nuclear Repulsion 669.09619548 Eh
Electronic Energy -1450.78457092 Eh
One Electron Energy -2417.02044417 Eh
Two Electron Energy 966.23587324 Eh
Potential Energy -1558.70578914 Eh
Kinetic Energy 777.01741370 Eh
Virial Ratio 2.00601140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.90255 7.79118 -0.11138
y -3.14183 2.34835 -0.79348
z -4.84005 4.94641 0.10636
μ [Debye] 2.05451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68837544 Eh
Dispersion correction -0.00800646 Eh
Final Single Point Energy -781.62015574 Eh
Nuclear Repulsion 669.09619548 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 1.403088
B1 F2 1.390390
B1 F4 1.373942
B1 O5 1.514635
O5 H6 1.017412
O5 H7 1.035993
H8 O19 0.987481
H9 O17 0.981785
H10 O21 0.958793
O11 H15 0.959670
O11 H12 1.000403
O13 H14 0.966836
O13 H16 0.959466
O17 H18 0.961067
O19 H20 0.960132
O21 H22 0.967176

Total SCF energy

Value Units
Total Energy -781.68838018 Eh
Nuclear Repulsion 669.08846704 Eh
Electronic Energy -1450.77684722 Eh
One Electron Energy -2417.00464081 Eh
Two Electron Energy 966.22779359 Eh
Potential Energy -1558.70429504 Eh
Kinetic Energy 777.01591486 Eh
Virial Ratio 2.00601335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.90647 7.79093 -0.11554
y -3.14353 2.34728 -0.79625
z -4.83767 4.94135 0.10368
μ [Debye] 2.06200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68838018 Eh
Dispersion correction -0.00800656 Eh
Final Single Point Energy -781.62015998 Eh
Nuclear Repulsion 669.08846704 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 1.403088
B1 F2 1.390390
B1 F4 1.373942
B1 O5 1.514635
O5 H6 1.017412
O5 H7 1.035993
H8 O19 0.987481
H9 O17 0.981785
H10 O21 0.958793
O11 H15 0.959670
O11 H12 1.000403
O13 H14 0.966836
O13 H16 0.959466
O17 H18 0.961067
O19 H20 0.960132
O21 H22 0.967176

Total SCF energy

Value Units
Total Energy -781.68837718 Eh
Nuclear Repulsion 669.08846704 Eh
Electronic Energy -1450.77684422 Eh
One Electron Energy -2417.00450222 Eh
Two Electron Energy 966.22765800 Eh
Potential Energy -1558.70409916 Eh
Kinetic Energy 777.01572198 Eh
Virial Ratio 2.00601359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.90647 7.79096 -0.11551
y -3.14353 2.34735 -0.79618
z -4.83767 4.94136 0.10368
μ [Debye] 2.06184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -781.68837718 Eh
Dispersion correction -0.00800656 Eh
Final Single Point Energy -781.62015698 Eh
Nuclear Repulsion 669.08846704 Eh

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