GENERAL INFO

Title: /PFPeS/Pathway_I/TS2 Pathway_I_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472043
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 3
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.498108
C1 F4 1.359262
C1 F3 1.354130
C1 C5 1.558508
C2 C6 1.452671
C2 F11 1.355280
C5 F12 1.340715
C5 F14 1.339815
C5 F13 1.337732
C6 F9 1.358607
C6 C8 1.512033
C6 F7 1.649952
C8 F15 1.341015
C8 F16 1.334307
C8 F10 1.366832
S17 O18 1.457998
S17 O19 1.457770
S17 O20 1.457883

Total SCF energy

Value Units
Total Energy -1912.61807560762509 Eh
Nuclear Repulsion 2113.80622292356702 Eh
Electronic Energy -4026.42429352572299 Eh
One Electron Energy -6887.23505832552473 Eh
Two Electron Energy 2860.81076479980175 Eh
Potential Energy -3819.38324259419596 Eh
Kinetic Energy 1906.76516698657088 Eh
Virial Ratio 2.00306954874276

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.918008942 -5.782000359 -1.863991417
y -9.770595098 13.535239786 3.764644688
z 1.204171883 -1.589537425 -0.385365542
μ [Debye] 10.722507976

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.61807561 Eh
Dispersion correction -0.03246782 Eh
Final Single Point Energy -1912.67902814 Eh
Nuclear Repulsion 2113.80622292 Eh
Zero point vibrational energy 0.06901469 Eh
<S^2> 2.009 (expected value: 2)
Total enthalpy -1912.56318105 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.03324113 Eh
Rotational entropy 0.01629243 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.07121265 Eh
Final Gibbs free energy -1912.62999847 Eh

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