GENERAL INFO

Title: /PFPeS/Pathway_I/TS1 Pathway_I_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472035
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 1.350498
C1 C2 1.482120
C1 F4 1.391581
C1 C5 1.560544
C2 C6 1.483669
C2 F11 1.330142
C5 F12 1.324322
C5 F14 1.343373
C5 F13 1.347788
C6 F9 1.353881
C6 C8 1.551815
C6 F7 1.359560
C8 F16 1.296225
C8 F15 1.296327
S17 O18 1.453948
S17 O19 1.451617
S17 O20 1.451628

Total SCF energy

Value Units
Total Energy -1912.59403069978680 Eh
Nuclear Repulsion 2184.27932879271521 Eh
Electronic Energy -4096.87335454522508 Eh
One Electron Energy -7027.55046429007416 Eh
Two Electron Energy 2930.67710974484953 Eh
Potential Energy -3819.02511790547351 Eh
Kinetic Energy 1906.43108720568671 Eh
Virial Ratio 2.00323271244130

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.283750315 -10.318867115 -2.035116800
y -8.455636274 9.750264446 1.294628171
z 0.427858471 -0.779783113 -0.351924642
μ [Debye] 6.195740654

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.5940307 Eh
Dispersion correction -0.03785161 Eh
Final Single Point Energy -1912.64940556 Eh
Nuclear Repulsion 2184.27932879 Eh
Zero point vibrational energy 0.06993572 Eh
<S^2> 0.843 (expected value: 0)
Total enthalpy -1912.54202764 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03091591 Eh
Rotational entropy 0.01610574 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06766345 Eh
Final Gibbs free energy -1912.60764569 Eh

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