GENERAL INFO

Title: /PFPS/PathwayACD/TS2 PathwayACD_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471958
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C3F7O3S
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 F5 1.365126
C1 F6 1.354759
C1 F14 1.408827
C1 C2 1.453738
C2 F8 1.411011
C2 C3 1.429594
C3 F9 1.466889
C3 F7 1.380652
C3 F10 1.339948
S4 O12 1.431076
S4 O11 1.425219
S4 O13 1.425911

Total SCF energy

Value Units
Total Energy -1437.09651815011534 Eh
Nuclear Repulsion 1232.96062585677987 Eh
Electronic Energy -2670.05713657875185 Eh
One Electron Energy -4466.48584899431717 Eh
Two Electron Energy 1796.42871241556531 Eh
Potential Energy -2869.71280830899286 Eh
Kinetic Energy 1432.61629015887729 Eh
Virial Ratio 2.00312730493295

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.414773541 -1.405768068 0.009005473
y 8.303532038 -7.571399532 0.732132506
z 2.036369181 -1.395825527 0.640543654
μ [Debye] 2.472733518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1437.09651815 Eh
Dispersion correction -0.02159099 Eh
Final Single Point Energy -1437.1232434 Eh
Nuclear Repulsion 1232.96062586 Eh
Zero point vibrational energy 0.04699268 Eh
Total enthalpy -1437.06158717 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02001319 Eh
Rotational entropy 0.01528154 Eh
Translational entropy 0.02016371 Eh
Final entropy 0.05545845 Eh
Final Gibbs free energy -1437.11704562 Eh

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