GENERAL INFO

Title: SP_TSAB4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484619
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 1.386149
C1 C6 1.394660
C1 C27 1.517449
C2 H7 1.082089
C2 C3 1.386237
C3 H8 1.084847
C3 C4 1.397189
C4 C11 1.456659
C4 C5 1.401988
C5 C6 1.379120
C5 H9 1.083499
C6 H10 1.083436
C11 H12 1.088057
C11 H13 1.359176
C11 C26 1.403784
H13 C26 1.282476
H14 C26 1.087841
C15 C26 1.464956
C15 C16 1.397975
C15 C17 1.398861
C16 C18 1.384898
C16 H19 1.085277
C17 C20 1.383090
C17 H21 1.084250
C18 H23 1.083167
C18 C22 1.389763
C20 H24 1.083267
C20 C22 1.392710
C22 H25 1.083934
C27 F28 1.342325
C27 F29 1.342005
C27 F30 1.337326

Total SCF energy

Value Units
Total Energy -878.63014966775813 Eh
Nuclear Repulsion 1180.40223583553939 Eh
Electronic Energy -2059.03238351996697 Eh
One Electron Energy -3524.05845649973799 Eh
Two Electron Energy 1465.02607297977102 Eh
Potential Energy -1753.72655086598820 Eh
Kinetic Energy 875.09640119823007 Eh
Virial Ratio 2.00403812478795

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.547022529 -1.269334559 0.277687971
y 39.189168100 -35.020221273 4.168946828
z -1.432658204 0.970466337 -0.462191867
μ [Debye] 10.684882452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.63014967 Eh
Dispersion correction -0.06675955 Eh
Final Single Point Energy -878.69690922 Eh
Nuclear Repulsion 1180.40223584 Eh

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