GENERAL INFO

Title: /PFPeS/Pathway_II/TS1 Pathway_II_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472045
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization TS
Method: DFT ( B3LYP )

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 F3 1.348401
C1 C2 1.483338
C1 F4 1.393023
C1 C5 1.560507
C2 C6 1.480369
C2 F11 1.332082
C5 F13 1.346947
C5 F14 1.343259
C5 F12 1.325700
C6 F9 1.361476
C6 C8 1.552189
C6 F7 1.351979
C8 F16 1.298136
C8 F15 1.295459
S17 O20 1.453686
S17 O18 1.451636
S17 O19 1.451663

Total SCF energy

Value Units
Total Energy -1912.59784800507373 Eh
Nuclear Repulsion 2199.39722298626748 Eh
Electronic Energy -4111.99506487172857 Eh
One Electron Energy -7057.86645854529888 Eh
Two Electron Energy 2945.87139367357031 Eh
Potential Energy -3819.74934169192966 Eh
Kinetic Energy 1907.15149368685616 Eh
Virial Ratio 2.00285575337683

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 9.043694765 -11.096977683 -2.053282918
y -8.087834425 9.427563140 1.339728715
z -0.413525218 0.010720184 -0.402805034
μ [Debye] 6.315278935

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.59784801 Eh
Dispersion correction -0.03765823 Eh
Final Single Point Energy -1912.64973611 Eh
Nuclear Repulsion 2199.39722299 Eh
Zero point vibrational energy 0.06992841 Eh
<S^2> 0.85 (expected value: 0)
Total enthalpy -1912.54709432 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03085651 Eh
Rotational entropy 0.01611643 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06761475 Eh
Final Gibbs free energy -1912.60937506 Eh

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