GENERAL INFO

Title: /PFPeS/Pathway_EGH/Intermediate PathwayEGH_Intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472024
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 C2 1.568943
C1 F4 1.350347
C1 F3 1.350707
C1 C5 1.564695
C2 F10 1.350541
C2 F11 1.354952
C2 C6 1.555022
C5 F13 1.346386
C5 F12 1.334852
C5 F14 1.334080
C6 F9 1.377752
C6 S17 1.947902
C6 C8 1.545566
F7 C8 1.360623
C8 F15 1.333108
C8 F16 1.338557
S17 O20 1.448161
S17 O19 1.448271
S17 O18 1.450362

Total SCF energy

Value Units
Total Energy -1912.77061026598994 Eh
Nuclear Repulsion 2299.74344950045952 Eh
Electronic Energy -4212.51406559502175 Eh
One Electron Energy -7258.77755218968923 Eh
Two Electron Energy 3046.26348659466748 Eh
Potential Energy -3819.39174964456015 Eh
Kinetic Energy 1906.62113937856998 Eh
Virial Ratio 2.00322532398305

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.737279925 10.878071663 3.140791737
y 4.364806982 -6.142638163 -1.777831180
z -3.696162148 4.964188929 1.268026781
μ [Debye] 9.723215728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.77061027 Eh
Dispersion correction -0.04046178 Eh
Final Single Point Energy -1912.81414547 Eh
Nuclear Repulsion 2299.7434495 Eh
Zero point vibrational energy 0.07578027 Eh
Total enthalpy -1912.71915467 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02705389 Eh
Rotational entropy 0.01594478 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06364048 Eh
Final Gibbs free energy -1912.78279515 Eh

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