GENERAL INFO

Title: SP_B3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484593
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.395802
C1 H26 1.085186
C1 C6 1.394770
C2 C27 1.515644
C2 C3 1.374847
C3 C4 1.414938
C3 H7 1.083791
C4 C10 1.406501
C4 C5 1.414327
C5 H8 1.082678
C5 C6 1.376949
C6 H9 1.082754
C10 H11 1.087864
C10 C25 1.458351
H12 C25 1.088502
H13 C25 1.085866
C14 C16 1.396694
C14 C25 1.542143
C14 C15 1.395237
C15 H18 1.084989
C15 C17 1.385229
C16 C19 1.385280
C16 H20 1.085376
C17 H22 1.083399
C17 C21 1.391291
C19 H23 1.083408
C19 C21 1.391459
C21 H24 1.083849
C27 F30 1.341013
C27 F28 1.339318
C27 F29 1.340319

Total SCF energy

Value Units
Total Energy -878.65053914299608 Eh
Nuclear Repulsion 1238.19153580336138 Eh
Electronic Energy -2116.84207249750762 Eh
One Electron Energy -3639.19646725442180 Eh
Two Electron Energy 1522.35439475691442 Eh
Potential Energy -1753.76539783224553 Eh
Kinetic Energy 875.11485868924933 Eh
Virial Ratio 2.00404024730998

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.572883647 -0.108228037 0.464655610
y 29.826610170 -27.569332780 2.257277390
z -10.084814704 8.379297534 -1.705517171
μ [Debye] 7.287470452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.65053914 Eh
Dispersion correction -0.06973415 Eh
Final Single Point Energy -878.72027329 Eh
Nuclear Repulsion 1238.1915358 Eh

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