GENERAL INFO

Title: /PFPeS/Pathway_IV/TS2 Pathway_IV_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472070
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 3
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.504148
C1 F4 1.350289
C1 C2 1.455097
C2 F10 1.649762
C2 F11 1.359001
C2 C6 1.512903
F3 C8 1.322577
C5 F12 1.334638
C5 F14 1.345832
C5 F13 1.354411
C6 F7 1.355220
C6 F9 1.377721
C6 C8 1.560732
C8 F15 1.352511
C8 F16 1.334725
S17 O18 1.457812
S17 O20 1.457820
S17 O19 1.457915

Total SCF energy

Value Units
Total Energy -1912.64350990411731 Eh
Nuclear Repulsion 2169.72918003258837 Eh
Electronic Energy -4082.37268957244078 Eh
One Electron Energy -6999.05759904042861 Eh
Two Electron Energy 2916.68490946798784 Eh
Potential Energy -3819.62530575194705 Eh
Kinetic Energy 1906.98179584782974 Eh
Virial Ratio 2.00296893975004

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.669726621 -3.599020921 -0.929294300
y 7.162366600 -9.793555737 -2.631189136
z 5.237721211 -7.248135605 -2.010414394
μ [Debye] 8.741904505

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.6435099 Eh
Dispersion correction -0.03335374 Eh
Final Single Point Energy -1912.67927273 Eh
Nuclear Repulsion 2169.72918003 Eh
Zero point vibrational energy 0.06906129 Eh
<S^2> 2.009 (expected value: 2)
Total enthalpy -1912.58738177 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.03325464 Eh
Rotational entropy 0.01619576 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.07112949 Eh
Final Gibbs free energy -1912.65607408 Eh

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