GENERAL INFO

Title: /PFPeS/Pathway_AB/Product PathwayAB_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471976
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 C3 1.327379
C1 C12 1.491271
C1 F5 1.350478
F2 C12 1.343419
C3 F6 1.301086
C3 F7 1.312851
F4 S8 1.664753
S8 O11 1.444524
S8 O10 1.444017
S8 O9 1.449775
C12 F20 1.378198
C12 C13 1.574266
C13 F15 1.333498
C13 F14 1.359746
C13 C16 1.557873
C16 F17 1.343190
C16 F18 1.323088
C16 F19 1.345436

Total SCF energy

Value Units
Total Energy -1912.75940354727391 Eh
Nuclear Repulsion 2209.18879613168383 Eh
Electronic Energy -4121.94820398683441 Eh
One Electron Energy -7077.86390290903091 Eh
Two Electron Energy 2955.91569892219695 Eh
Potential Energy -3819.80353019376071 Eh
Kinetic Energy 1907.04412664648657 Eh
Virial Ratio 2.00299692955235

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -4.429977128 6.505269355 2.075292227
y 4.901079116 -7.647886963 -2.746807848
z 5.299435788 -7.607777338 -2.308341550
μ [Debye] 10.535509531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.75940355 Eh
Dispersion correction -0.03563417 Eh
Final Single Point Energy -1912.79503722 Eh
Nuclear Repulsion 2209.18879613 Eh
Zero point vibrational energy 0.0743446 Eh
Total enthalpy -1912.69984419 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03163257 Eh
Rotational entropy 0.01613832 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.0684127 Eh
Final Gibbs free energy -1912.76825689 Eh

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