GENERAL INFO

Title: /Transition_State 2_mono_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337110
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H4FO2
Calculation type: Geometry optimization TS
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 H2 1.089655
C1 H3 1.177915
C1 C4 1.469017
C1 H10 1.092484
C4 C6 1.444225
C4 O8 1.591550
C4 H5 1.083909
C6 O8 1.308549
C6 O7 1.193803

Total SCF energy

Value Units
Total Energy -366.99881545 Eh
Nuclear Repulsion 227.56213781 Eh
Electronic Energy -594.56095326 Eh
One Electron Energy -965.08002592 Eh
Two Electron Energy 370.51907266 Eh
Potential Energy -732.53840229 Eh
Kinetic Energy 365.53958684 Eh
Virial Ratio 2.00399199

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.92225 -0.04527 0.87698
y -1.76168 3.75692 1.99524
z -3.34063 2.24484 -1.09579
μ [Debye] 6.20054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.99881545 Eh
Final Single Point Energy -367.01460172
Nuclear Repulsion 227.56213781 Eh
Zero point vibrational energy 0.06499369 Eh
Total enthalpy -366.92845884 Eh
Final Gibbs free energy -366.96608086 Eh

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