GENERAL INFO

Title: /PFPeS/Pathway_VI/TS1 Pathway_VI_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472085
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization TS
Method: DFT ( B3LYP )

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 F4 1.336380
C1 C2 1.474846
C1 C5 1.481470
C2 F10 1.356048
C2 F11 1.379710
C2 C6 1.580734
C5 F12 1.335788
C5 F14 1.381611
C5 F13 1.343936
C6 F9 1.360854
C6 F7 1.343225
C6 C8 1.543967
C8 F15 1.296469
C8 F16 1.298790
S17 O19 1.445977
S17 O18 1.447800
S17 O20 1.447018

Total SCF energy

Value Units
Total Energy -1912.58559171635511 Eh
Nuclear Repulsion 2218.97271395130656 Eh
Electronic Energy -4131.55830680619965 Eh
One Electron Energy -7097.30306880572607 Eh
Two Electron Energy 2965.74476199952642 Eh
Potential Energy -3819.39276092144064 Eh
Kinetic Energy 1906.80716920508576 Eh
Virial Ratio 2.00303041786531

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.200871127 12.288510014 1.087638887
y -0.884794133 1.007204687 0.122410554
z -0.612439267 0.032950513 -0.579488754
μ [Debye] 3.147881016

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.58559172 Eh
Dispersion correction -0.03826544 Eh
Final Single Point Energy -1912.64710938 Eh
Nuclear Repulsion 2218.97271395 Eh
Zero point vibrational energy 0.06973609 Eh
<S^2> 0.959 (expected value: 0)
Total enthalpy -1912.5343188 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03073944 Eh
Rotational entropy 0.01607932 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06746056 Eh
Final Gibbs free energy -1912.59910512 Eh

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