GENERAL INFO

Title: /PFPeS/Pathway_IV/TS1 Pathway_IV_TS2_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472100
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
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 1.336380
C1 C2 1.474846
C1 C5 1.481470
C2 F10 1.356048
C2 F11 1.379710
C2 C6 1.580734
C5 F12 1.335788
C5 F14 1.381611
C5 F13 1.343936
C6 F9 1.360854
C6 F7 1.343225
C6 C8 1.543967
C8 F15 1.296469
C8 F16 1.298790
S17 O19 1.445977
S17 O18 1.447800
S17 O20 1.447018

Total SCF energy

Value Units
Total Energy -1912.58538690146793 Eh
Nuclear Repulsion 2219.68339372724313 Eh
Electronic Energy -4132.26878164706250 Eh
One Electron Energy -7098.72277852871957 Eh
Two Electron Energy 2966.45399688165708 Eh
Potential Energy -3819.39846104000026 Eh
Kinetic Energy 1906.81307413853256 Eh
Virial Ratio 2.00302720431343

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.200870545 14.063244037 2.862373493
y -0.884794156 1.195325072 0.310530916
z -0.612438360 0.061832610 -0.550605751
μ [Debye] 7.450884537

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.5853869 Eh
Dispersion correction -0.03826544 Eh
Final Single Point Energy -1912.62365234 Eh
Nuclear Repulsion 2219.68339373 Eh
Zero point vibrational energy 0.06986686 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -1912.53412271 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02813321 Eh
Rotational entropy 0.01607932 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06485434 Eh
Final Gibbs free energy -1912.59897705 Eh

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