GENERAL INFO

Title: /PFPeS/Pathway_III/TS2 Pathway_III_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472057
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 F4 1.325978
C1 C5 1.495698
C1 C2 1.495486
C2 F11 1.383632
C2 F10 1.348590
C2 C6 1.567133
C5 F12 1.336037
C5 F14 1.370802
C5 F13 1.333048
C6 C8 1.529802
C6 F7 1.367325
C6 F9 1.356157
C8 F15 1.326231
C8 F16 1.327596
S17 O18 1.463294
S17 O20 1.455813
S17 O19 1.455458

Total SCF energy

Value Units
Total Energy -1912.61443579195588 Eh
Nuclear Repulsion 2198.66773827783254 Eh
Electronic Energy -4111.28217136702460 Eh
One Electron Energy -7057.41401277581099 Eh
Two Electron Energy 2946.13184140878639 Eh
Potential Energy -3819.29274886430812 Eh
Kinetic Energy 1906.67831307235247 Eh
Virial Ratio 2.00311333205969

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.488437739 -1.780305272 -0.291867533
y 8.329321381 -11.299458179 -2.970136798
z 3.285657981 -4.533054190 -1.247396210
μ [Debye] 8.221801731

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.61443579 Eh
Dispersion correction -0.03596813 Eh
Final Single Point Energy -1912.66563164 Eh
Nuclear Repulsion 2198.66773828 Eh
Zero point vibrational energy 0.06951681 Eh
<S^2> 2.014 (expected value: 2)
Total enthalpy -1912.56164021 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.03170949 Eh
Rotational entropy 0.01610106 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06948964 Eh
Final Gibbs free energy -1912.62581743 Eh

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