GENERAL INFO

Title: /PFPeS/Pathway_EGH/TS2 PathwayEGH_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472025
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 C2 1.544657
C1 F3 1.350072
C1 F4 1.361428
C1 C5 1.566904
C2 F10 1.530294
C2 F11 1.385117
C2 C6 1.406315
C5 F13 1.350410
C5 F14 1.338302
C5 F12 1.330637
C6 F9 1.389869
C6 C8 1.452549
F7 C8 1.395581
C8 F16 1.349652
C8 F15 1.363814
S17 O20 1.428815
S17 O19 1.431917
S17 O18 1.429415

Total SCF energy

Value Units
Total Energy -1912.69752519330041 Eh
Nuclear Repulsion 2228.93775249928694 Eh
Electronic Energy -4141.63527832262116 Eh
One Electron Energy -7118.89960732058626 Eh
Two Electron Energy 2977.26432899796464 Eh
Potential Energy -3819.70563618951473 Eh
Kinetic Energy 1907.00811099621410 Eh
Virial Ratio 2.00298342422577

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.708414413 8.591599763 0.883185350
y 1.997847447 -2.912744647 -0.914897200
z -5.283152613 4.958091685 -0.325060928
μ [Debye] 3.336169528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.69752519 Eh
Dispersion correction -0.03674839 Eh
Final Single Point Energy -1912.73427405 Eh
Nuclear Repulsion 2228.9377525 Eh
Zero point vibrational energy 0.07090596 Eh
Total enthalpy -1912.64287736 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0305174 Eh
Rotational entropy 0.01609017 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06724937 Eh
Final Gibbs free energy -1912.71012633 Eh

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