GENERAL INFO

Title: /PFBS/PathwayACD/TS2 PathwayACD_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471964
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C4F9O3S
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 F6 1.337352
C1 C2 1.546856
C1 F17 1.347930
C1 F7 1.348689
C2 F8 1.536434
C2 F9 1.364360
C2 C3 1.408779
C3 F11 1.392310
C3 C4 1.453244
C4 F10 1.398064
C4 F13 1.349027
C4 F12 1.363198
S5 O16 1.429624
S5 O14 1.432471
S5 O15 1.429590

Total SCF energy

Value Units
Total Energy -1674.90420862172323 Eh
Nuclear Repulsion 1707.28605441158993 Eh
Electronic Energy -3382.19026475290411 Eh
One Electron Energy -5745.57648593240992 Eh
Two Electron Energy 2363.38622117950581 Eh
Potential Energy -3344.90960176642238 Eh
Kinetic Energy 1670.00539314469938 Eh
Virial Ratio 2.00293341296809

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.383793935 1.208870678 -0.174923256
y 8.227081911 -8.363892759 -0.136810849
z 1.877586724 -2.248333539 -0.370746816
μ [Debye] 1.098481920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1674.90420862 Eh
Dispersion correction -0.02955671 Eh
Final Single Point Energy -1674.93375073 Eh
Nuclear Repulsion 1707.28605441 Eh
Zero point vibrational energy 0.05879172 Eh
Total enthalpy -1674.85720239 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02578212 Eh
Rotational entropy 0.01568946 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.06189442 Eh
Final Gibbs free energy -1674.91909681 Eh

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