GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF100_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496465
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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
O1 H3 1.061081
O1 H2 1.022040
O1 H8 1.022275
H4 O11 0.958997
O5 H9 0.970631
O5 H6 0.959090
O7 H10 0.961391
O7 B22 1.478285
O11 H12 0.992351
O13 H14 0.959504
O13 H15 0.978763
O16 H17 0.972297
O16 H18 0.991125
O19 H21 0.972725
O19 H20 0.963170
B22 F23 1.371044
B22 F25 1.424865
B22 F24 1.410501

Total SCF energy

Value Units
Total Energy -857.98096663 Eh
Nuclear Repulsion 815.47382820 Eh
Electronic Energy -1673.45479483 Eh
One Electron Energy -2814.11813692 Eh
Two Electron Energy 1140.66334209 Eh
Potential Energy -1710.77508112 Eh
Kinetic Energy 852.79411449 Eh
Virial Ratio 2.00608219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.66344 -17.98374 1.67971
y -1.72290 0.69685 -1.02605
z 4.74749 -4.88660 -0.13911
μ [Debye] 5.01549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98096663 Eh
Dispersion correction -0.01036677 Eh
Final Single Point Energy -857.90037829 Eh
Nuclear Repulsion 815.4738282 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
O1 H3 1.061110
O1 H2 1.022041
O1 H8 1.022192
H4 O11 0.959025
O5 H9 0.970391
O5 H6 0.959068
O7 H10 0.961442
O7 B22 1.478213
O11 H12 0.992419
O13 H14 0.959489
O13 H15 0.978731
O16 H17 0.972329
O16 H18 0.991099
O19 H21 0.972757
O19 H20 0.963209
B22 F23 1.370927
B22 F25 1.424751
B22 F24 1.410399

Total SCF energy

Value Units
Total Energy -857.98097658 Eh
Nuclear Repulsion 815.48311299 Eh
Electronic Energy -1673.46408957 Eh
One Electron Energy -2814.13272370 Eh
Two Electron Energy 1140.66863413 Eh
Potential Energy -1710.77614826 Eh
Kinetic Energy 852.79517167 Eh
Virial Ratio 2.00608095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.66793 -17.98407 1.68385
y -1.73095 0.69952 -1.03143
z 4.74509 -4.88296 -0.13787
μ [Debye] 5.03136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98097658 Eh
Dispersion correction -0.0103676 Eh
Final Single Point Energy -857.90038236 Eh
Nuclear Repulsion 815.48311299 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
O1 H3 1.061110
O1 H2 1.022041
O1 H8 1.022192
H4 O11 0.959025
O5 H9 0.970391
O5 H6 0.959068
O7 H10 0.961442
O7 B22 1.478213
O11 H12 0.992419
O13 H14 0.959489
O13 H15 0.978731
O16 H17 0.972329
O16 H18 0.991099
O19 H21 0.972757
O19 H20 0.963209
B22 F23 1.370927
B22 F25 1.424751
B22 F24 1.410399

Total SCF energy

Value Units
Total Energy -857.98097643 Eh
Nuclear Repulsion 815.48311299 Eh
Electronic Energy -1673.46408942 Eh
One Electron Energy -2814.13278327 Eh
Two Electron Energy 1140.66869384 Eh
Potential Energy -1710.77615248 Eh
Kinetic Energy 852.79517605 Eh
Virial Ratio 2.00608094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.66793 -17.98410 1.68383
y -1.73095 0.69956 -1.03139
z 4.74509 -4.88295 -0.13786
μ [Debye] 5.03125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.98097643 Eh
Dispersion correction -0.0103676 Eh
Final Single Point Energy -857.90038221 Eh
Nuclear Repulsion 815.48311299 Eh

Report data Creative Commons License
This HTML file Creative Commons License