GENERAL INFO

Title: /PFPeS/Pathway_EGH/Product PathwayEGH_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472026
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 F4 1.375611
C1 C5 1.563057
C1 C2 1.517156
C1 F3 1.337539
C2 F11 1.330727
C2 C6 1.327420
C5 F12 1.317269
C5 F13 1.342017
C5 F14 1.348303
C6 C8 1.499866
C6 F9 1.339415
F7 C8 1.357778
C8 F16 1.333656
C8 F15 1.341399
F10 S17 1.641731
S17 O18 1.445041
S17 O20 1.454900
S17 O19 1.443441

Total SCF energy

Value Units
Total Energy -1912.77027644230998 Eh
Nuclear Repulsion 2167.20613111945795 Eh
Electronic Energy -4079.97640753999303 Eh
One Electron Energy -6993.44803444904937 Eh
Two Electron Energy 2913.47162690905634 Eh
Potential Energy -3819.39209024081720 Eh
Kinetic Energy 1906.62181379850699 Eh
Virial Ratio 2.00322479403063

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.655933800 0.774905715 0.118971915
y 5.605773700 -8.425769080 -2.819995380
z -5.657383305 8.839935418 3.182552113
μ [Debye] 10.812405429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.77027644 Eh
Dispersion correction -0.03501216 Eh
Final Single Point Energy -1912.80906184 Eh
Nuclear Repulsion 2167.20613112 Eh
Zero point vibrational energy 0.07445106 Eh
Total enthalpy -1912.71385465 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03165733 Eh
Rotational entropy 0.01621927 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06851841 Eh
Final Gibbs free energy -1912.78237306 Eh

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