GENERAL INFO

Title: /PFPeS/Pathway_ACB/TS2 PathwayACB_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471989
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization TS
Method: DFT ( B3LYP Grid 0.1 )

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 C5 1.562139
C1 F3 1.356026
C1 F4 1.351641
C1 C2 1.563559
C2 F11 1.450893
C2 F10 1.372235
C2 C6 1.443680
C5 F13 1.350381
C5 F12 1.339087
C5 F14 1.334389
C6 F9 1.424533
C6 C8 1.452183
F7 C8 1.349118
C8 F15 1.364269
C8 F16 1.419800
S17 O20 1.426826
S17 O19 1.424863
S17 O18 1.427770

Total SCF energy

Value Units
Total Energy -1912.69799656212285 Eh
Nuclear Repulsion 2182.42896301258452 Eh
Electronic Energy -4095.12695718707300 Eh
One Electron Energy -7025.89770424635390 Eh
Two Electron Energy 2930.77074705928089 Eh
Potential Energy -3819.70674963727834 Eh
Kinetic Energy 1907.00875307515571 Eh
Virial Ratio 2.00298333370405

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.069125970 9.658151389 0.589025419
y 2.557212474 -2.061288135 0.495924339
z -3.301064612 2.148600110 -1.152464501
μ [Debye] 3.522996509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.69799656 Eh
Dispersion correction -0.03453567 Eh
Final Single Point Energy -1912.73251807 Eh
Nuclear Repulsion 2182.42896301 Eh
Zero point vibrational energy 0.0712047 Eh
Total enthalpy -1912.64088907 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03065231 Eh
Rotational entropy 0.01618828 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.0674824 Eh
Final Gibbs free energy -1912.70837751 Eh

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