GENERAL INFO

Title: /Transition_State cis_332_tri_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337106
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C3H2F3O2
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 F7 1.539713
C1 H9 1.087560
C1 C2 1.378081
C1 F8 1.409087
C2 F10 1.392915
C2 H3 1.075313
C4 O5 1.162017
C4 O6 1.156839

Total SCF energy

Value Units
Total Energy -565.54019365 Eh
Nuclear Repulsion 377.74538316 Eh
Electronic Energy -943.28557681 Eh
One Electron Energy -1544.55210767 Eh
Two Electron Energy 601.26653086 Eh
Potential Energy -1128.98693214 Eh
Kinetic Energy 563.44673849 Eh
Virial Ratio 2.00371544

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -3.42549 2.68282 -0.74268
y 0.73497 0.13486 0.86983
z 2.47285 -2.10473 0.36812
μ [Debye] 3.05406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.54019365 Eh
Final Single Point Energy -565.54019365
Nuclear Repulsion 377.74538316 Eh
Zero point vibrational energy 0.04982639 Eh
Total enthalpy -565.48056095 Eh
Final Gibbs free energy -565.52457406 Eh

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