GENERAL INFO

Title: /PFPeS/Pathway_ACD/TS2 PathwayACD_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471995
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 1.560873
C1 F3 1.361938
C1 F4 1.350233
C1 C2 1.557886
C2 F11 1.529455
C2 F10 1.358224
C2 C6 1.412124
C5 F13 1.350569
C5 F14 1.332319
C5 F12 1.339036
C6 F9 1.392782
C6 C8 1.455023
F7 C8 1.398371
C8 F15 1.362742
C8 F16 1.349036
S17 O19 1.432570
S17 O20 1.428956
S17 O18 1.429629

Total SCF energy

Value Units
Total Energy -1912.70096451062727 Eh
Nuclear Repulsion 2201.03471623440282 Eh
Electronic Energy -4113.73567811559042 Eh
One Electron Energy -7062.92130430666930 Eh
Two Electron Energy 2949.18562619107888 Eh
Potential Energy -3819.70766249458848 Eh
Kinetic Energy 1907.00669798396143 Eh
Virial Ratio 2.00298597091069

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.428788062 8.696500820 1.267712758
y -1.104242645 1.223076157 0.118833512
z -6.537724232 6.316212811 -0.221511421
μ [Debye] 3.285006548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.70096451 Eh
Dispersion correction -0.03562824 Eh
Final Single Point Energy -1912.73659225 Eh
Nuclear Repulsion 2201.03471623 Eh
Zero point vibrational energy 0.07079366 Eh
Total enthalpy -1912.64515101 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0311925 Eh
Rotational entropy 0.0161571 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.0679914 Eh
Final Gibbs free energy -1912.71314241 Eh

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