GENERAL INFO

Title: /Transition_State 22_di_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337109
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H3F2O2
Calculation type: Single point
Method: DFT ( M062X )

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 C4 1.413575
C1 H10 1.083535
C1 H2 1.080403
C1 H3 1.251713
C4 F5 1.300861
C4 C6 1.567733
C6 O8 1.235327
C6 O7 1.230838

Total SCF energy

Value Units
Total Energy -466.26510791 Eh
Nuclear Repulsion 310.28639130 Eh
Electronic Energy -776.55149921 Eh
One Electron Energy -1269.75608337 Eh
Two Electron Energy 493.20458415 Eh
Potential Energy -930.74501878 Eh
Kinetic Energy 464.47991087 Eh
Virial Ratio 2.00384343

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.26555 1.03233 1.29788
y -1.70300 0.14441 -1.55859
z -5.33133 4.48302 -0.84831
μ [Debye] 5.58810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.26510791 Eh
Final Single Point Energy -466.26510791
Nuclear Repulsion 310.2863913 Eh
Zero point vibrational energy 0.05539691 Eh
Total enthalpy -466.20185258 Eh
Final Gibbs free energy -466.24074314 Eh

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