GENERAL INFO

Title: /PFPeS/Pathway_AB/Reactant PathwayAB_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471975
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization Minimum
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 C5 1.562073
C1 F4 1.350594
C1 F3 1.349666
C1 C2 1.570390
C2 F11 1.343568
C2 F10 1.345403
C2 C6 1.562891
C5 F13 1.344768
C5 F14 1.332885
C5 F12 1.334503
C6 F9 1.345827
C6 F7 1.370816
C6 C8 1.560537
C8 F16 1.360199
C8 S17 1.879854
C8 F15 1.362922
S17 O20 1.449652
S17 O18 1.452329
S17 O19 1.451497

Total SCF energy

Value Units
Total Energy -1912.76141884254389 Eh
Nuclear Repulsion 2279.88877733809340 Eh
Electronic Energy -4192.65019779815157 Eh
One Electron Energy -7218.67323782573385 Eh
Two Electron Energy 3026.02304002758183 Eh
Potential Energy -3819.86041107466144 Eh
Kinetic Energy 1907.09899223211755 Eh
Virial Ratio 2.00296913093316

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.613350993 13.963995936 4.350644943
y -1.344616232 1.894178575 0.549562343
z -3.196094263 4.284205028 1.088110765
μ [Debye] 11.484347220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.76141884 Eh
Dispersion correction -0.03883098 Eh
Final Single Point Energy -1912.80642842 Eh
Nuclear Repulsion 2279.88877734 Eh
Zero point vibrational energy 0.07577037 Eh
Total enthalpy -1912.71133906 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.027325 Eh
Rotational entropy 0.01600904 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06397585 Eh
Final Gibbs free energy -1912.7753149 Eh

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