GENERAL INFO

Title: SP_TSAB3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484618
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 H27 1.084158
C1 C2 1.391155
C1 C6 1.390389
C2 C3 1.381792
C2 C26 1.514480
C3 H7 1.083994
C3 C4 1.399275
C4 C5 1.399529
C4 C10 1.456945
C5 H8 1.083838
C5 C6 1.383344
C6 H9 1.082928
C10 H11 1.088042
C10 C25 1.403764
C10 H12 1.350647
H12 C25 1.288322
H13 C25 1.087913
C14 C16 1.399130
C14 C15 1.398198
C14 C25 1.463819
C15 C17 1.384800
C15 H18 1.085279
C16 C19 1.382942
C16 H20 1.084226
C17 H22 1.083161
C17 C21 1.389820
C19 H23 1.083258
C19 C21 1.392783
C21 H24 1.083938
C26 F29 1.342198
C26 F30 1.342503
C26 F28 1.340111

Total SCF energy

Value Units
Total Energy -878.63101768934814 Eh
Nuclear Repulsion 1190.39703703199257 Eh
Electronic Energy -2069.02805353782878 Eh
One Electron Energy -3544.00129983028819 Eh
Two Electron Energy 1474.97324629245963 Eh
Potential Energy -1753.72886077368867 Eh
Kinetic Energy 875.09784308434041 Eh
Virial Ratio 2.00403746236256

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -7.721822522 6.530237202 -1.191585320
y 34.655263713 -31.036761164 3.618502549
z 0.889818268 -0.969154886 -0.079336618
μ [Debye] 9.685461350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.63101769 Eh
Dispersion correction -0.06676102 Eh
Final Single Point Energy -878.69777871 Eh
Nuclear Repulsion 1190.39703703 Eh

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