GENERAL INFO

Title: /PFPeS/Pathway_EF/Reactant PathwayEF_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472003
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 1.559953
C1 F4 1.347422
C1 C5 1.564399
C1 F3 1.345215
C2 F10 1.347875
C2 F11 1.362057
C2 C6 1.576495
C5 F13 1.341357
C5 F12 1.336554
C5 F14 1.335027
C6 F9 1.349172
C6 F15 1.349781
C6 C8 1.552128
F7 C8 1.363108
C8 S17 1.889822
C8 F16 1.362972
S17 O20 1.451612
S17 O18 1.450729
S17 O19 1.450232

Total SCF energy

Value Units
Total Energy -1912.76387208324991 Eh
Nuclear Repulsion 2252.33423518402060 Eh
Electronic Energy -4165.09811355540842 Eh
One Electron Energy -7162.84267317453669 Eh
Two Electron Energy 2997.74455961912872 Eh
Potential Energy -3819.37764264040925 Eh
Kinetic Energy 1906.61377055715957 Eh
Virial Ratio 2.00322566721224

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.698335304 15.458788702 4.760453398
y 2.193932810 -3.119784888 -0.925852078
z 4.340166554 -6.302723150 -1.962556596
μ [Debye] 13.297939688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.76387208 Eh
Dispersion correction -0.03826429 Eh
Final Single Point Energy -1912.80525808 Eh
Nuclear Repulsion 2252.33423518 Eh
Zero point vibrational energy 0.07568713 Eh
Total enthalpy -1912.71020116 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02751355 Eh
Rotational entropy 0.01600953 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06416489 Eh
Final Gibbs free energy -1912.77436605 Eh

Report data Creative Commons License
This HTML file Creative Commons License