GENERAL INFO

Title: /PFPeS/Pathway_ACD/Product PathwayACD_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471996
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 1.558614
C1 F3 1.376820
C1 F4 1.344742
C1 C2 1.508679
C2 F10 1.335772
C2 C6 1.325070
C5 F13 1.345025
C5 F12 1.345122
C5 F14 1.321666
C6 C8 1.511221
C6 F9 1.331839
F7 C8 1.369784
C8 F15 1.332140
C8 F16 1.329215
F11 S17 1.636536
S17 O18 1.450158
S17 O20 1.441559
S17 O19 1.451859

Total SCF energy

Value Units
Total Energy -1912.77734520295803 Eh
Nuclear Repulsion 2203.33438943302372 Eh
Electronic Energy -4116.11173532036992 Eh
One Electron Energy -7066.50372048857116 Eh
Two Electron Energy 2950.39198516820124 Eh
Potential Energy -3819.84357154228974 Eh
Kinetic Energy 1907.06622633933171 Eh
Virial Ratio 2.00299471449116

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -4.972367158 7.350042297 2.377675139
y -2.812659549 4.460577569 1.647918020
z -4.370770705 6.402448372 2.031677666
μ [Debye] 8.985422030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.7773452 Eh
Dispersion correction -0.03685009 Eh
Final Single Point Energy -1912.81419463 Eh
Nuclear Repulsion 2203.33438943 Eh
Zero point vibrational energy 0.07450903 Eh
Total enthalpy -1912.7190504 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03091758 Eh
Rotational entropy 0.01616897 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06772836 Eh
Final Gibbs free energy -1912.78677876 Eh

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