GENERAL INFO

Title: /PFPeS/Pathway_AB/TS PathwayAB_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471977
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 F5 1.353757
C1 C3 1.364469
C1 C12 1.522825
F2 C12 1.346972
C3 F6 1.344546
C3 F7 1.341465
S8 O11 1.434214
S8 O9 1.434660
S8 O10 1.442200
C12 C13 1.570346
C12 F20 1.380404
C13 C16 1.563755
C13 F15 1.337631
C13 F14 1.358390
C16 F19 1.337401
C16 F17 1.346263
C16 F18 1.333650

Total SCF energy

Value Units
Total Energy -1912.65524007867884 Eh
Nuclear Repulsion 2199.87370891914497 Eh
Electronic Energy -4112.52895188444381 Eh
One Electron Energy -7060.31453969885024 Eh
Two Electron Energy 2947.78558781440597 Eh
Potential Energy -3819.61189757127795 Eh
Kinetic Energy 1906.95665749259888 Eh
Virial Ratio 2.00298831258890

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.120410972 -0.346412474 -0.466823447
y 2.525028352 -3.316918877 -0.791890525
z 10.839010258 -13.239296645 -2.400286387
μ [Debye] 6.533157383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.65524008 Eh
Dispersion correction -0.03652108 Eh
Final Single Point Energy -1912.69178266 Eh
Nuclear Repulsion 2199.87370892 Eh
Zero point vibrational energy 0.07099002 Eh
Total enthalpy -1912.60004757 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03089216 Eh
Rotational entropy 0.01613292 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06766688 Eh
Final Gibbs free energy -1912.66771446 Eh

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