GENERAL INFO

Title: /PFPeS/Pathway_ACD/TS1 PathwayACD_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471993
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 1.563235
C1 F3 1.332135
C1 F4 1.357516
C1 C2 1.577553
C2 F11 1.365505
C2 F10 1.345136
C2 C6 1.515961
C5 F13 1.345097
C5 F14 1.337499
C5 F12 1.332421
C6 F9 1.322305
C6 C8 1.351415
C8 F15 1.296960
C8 F16 1.299145
S17 O20 1.448021
S17 O19 1.445123
S17 O18 1.446191

Total SCF energy

Value Units
Total Energy -1912.65793682197227 Eh
Nuclear Repulsion 2241.97722245788100 Eh
Electronic Energy -4154.63516706249357 Eh
One Electron Energy -7142.83772772596694 Eh
Two Electron Energy 2988.20256066347383 Eh
Potential Energy -3819.63653202998557 Eh
Kinetic Energy 1906.97859520801353 Eh
Virial Ratio 2.00297818844335

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.569604462 11.287176337 1.717571875
y 0.915568509 -0.852680579 0.062887930
z -3.833061530 2.810777943 -1.022283588
μ [Debye] 5.083006124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.65793682 Eh
Dispersion correction -0.03990246 Eh
Final Single Point Energy -1912.69789092 Eh
Nuclear Repulsion 2241.97722246 Eh
Zero point vibrational energy 0.07204329 Eh
Total enthalpy -1912.60524289 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03050884 Eh
Rotational entropy 0.01604911 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06719975 Eh
Final Gibbs free energy -1912.67244265 Eh

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