GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF115_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496473
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 H8 1.025826
O1 H3 1.064099
O1 H2 1.020995
H4 O11 0.959425
O5 H9 0.972626
O5 H6 0.959490
O7 H10 0.959583
O7 B22 1.467318
O11 H12 0.991296
O13 H15 0.974081
O13 H14 0.959328
O16 H17 0.974135
O16 H18 0.989902
O19 H21 0.969081
O19 H20 0.962600
B22 F25 1.371153
B22 F23 1.414721
B22 F24 1.425308

Total SCF energy

Value Units
Total Energy -857.97946803 Eh
Nuclear Repulsion 808.41051735 Eh
Electronic Energy -1666.38998538 Eh
One Electron Energy -2800.30763504 Eh
Two Electron Energy 1133.91764966 Eh
Potential Energy -1710.78649070 Eh
Kinetic Energy 852.80702267 Eh
Virial Ratio 2.00606520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.71567 -16.96319 0.75247
y 3.55427 -3.14809 0.40618
z 7.10551 -6.52946 0.57604
μ [Debye] 2.62068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97946803 Eh
Dispersion correction -0.00994901 Eh
Final Single Point Energy -857.90039513 Eh
Nuclear Repulsion 808.41051735 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 H8 1.025819
O1 H3 1.064401
O1 H2 1.020913
H4 O11 0.958558
O5 H9 0.972289
O5 H6 0.958322
O7 H10 0.959598
O7 B22 1.466760
O11 H12 0.990975
O13 H15 0.973606
O13 H14 0.959435
O16 H17 0.974116
O16 H18 0.989719
O19 H21 0.968753
O19 H20 0.962580
B22 F25 1.371174
B22 F23 1.414630
B22 F24 1.425373

Total SCF energy

Value Units
Total Energy -857.97947281 Eh
Nuclear Repulsion 808.53701114 Eh
Electronic Energy -1666.51648395 Eh
One Electron Energy -2800.55848195 Eh
Two Electron Energy 1134.04199801 Eh
Potential Energy -1710.79544103 Eh
Kinetic Energy 852.81596823 Eh
Virial Ratio 2.00605465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.70120 -16.95354 0.74766
y 3.55875 -3.14979 0.40896
z 7.09367 -6.52237 0.57130
μ [Debye] 2.60782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97947281 Eh
Dispersion correction -0.00995092 Eh
Final Single Point Energy -857.90039861 Eh
Nuclear Repulsion 808.53701114 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 H8 1.025819
O1 H3 1.064401
O1 H2 1.020913
H4 O11 0.958558
O5 H9 0.972289
O5 H6 0.958322
O7 H10 0.959598
O7 B22 1.466760
O11 H12 0.990975
O13 H15 0.973606
O13 H14 0.959435
O16 H17 0.974116
O16 H18 0.989719
O19 H21 0.968753
O19 H20 0.962580
B22 F25 1.371174
B22 F23 1.414630
B22 F24 1.425373

Total SCF energy

Value Units
Total Energy -857.97945327 Eh
Nuclear Repulsion 808.53701114 Eh
Electronic Energy -1666.51646441 Eh
One Electron Energy -2800.55729455 Eh
Two Electron Energy 1134.04083014 Eh
Potential Energy -1710.79419042 Eh
Kinetic Energy 852.81473714 Eh
Virial Ratio 2.00605608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.70120 -16.95346 0.74775
y 3.55875 -3.14979 0.40896
z 7.09367 -6.52239 0.57128
μ [Debye] 2.60796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.97945327 Eh
Dispersion correction -0.00995092 Eh
Final Single Point Energy -857.90037907 Eh
Nuclear Repulsion 808.53701114 Eh

Report data Creative Commons License
This HTML file Creative Commons License