GENERAL INFO

Title: /PFPeS/Pathway_ACB/Product PathwayACB_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471990
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization
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 C2 1.562862
C1 C5 1.556404
C1 F4 1.352589
C1 F3 1.352758
C2 F10 1.350524
C2 F11 1.362420
C2 C6 1.492027
C5 F14 1.334798
C5 F13 1.343716
C5 F12 1.334329
C6 C8 1.330163
C6 F9 1.349080
F7 C8 1.303747
C8 F15 1.302163
F16 S17 1.645611
S17 O20 1.445025
S17 O19 1.454744
S17 O18 1.443691

Total SCF energy

Value Units
Total Energy -1912.75894848428584 Eh
Nuclear Repulsion 2082.69476312431516 Eh
Electronic Energy -3995.45371527226143 Eh
One Electron Energy -6823.07377974050178 Eh
Two Electron Energy 2827.62006446824034 Eh
Potential Energy -3819.37436597523038 Eh
Kinetic Energy 1906.61541749094454 Eh
Virial Ratio 2.00322221824967

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.384090286 17.061960442 5.677870155
y -4.429272122 7.013993637 2.584721515
z -1.811698633 2.781460160 0.969761527
μ [Debye] 16.047470565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.75894848 Eh
Dispersion correction -0.03326431 Eh
Final Single Point Energy -1912.79592756 Eh
Nuclear Repulsion 2082.69476312 Eh
Zero point vibrational energy 0.0741791 Eh
Total enthalpy -1912.70165765 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03051872 Eh
Rotational entropy 0.01635914 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06751967 Eh
Final Gibbs free energy -1912.76917732 Eh

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