GENERAL INFO

Title: /PFPeS/Pathway_EGF/TS1 PathwayEGF_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472011
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization
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 F3 1.337904
C1 F4 1.342689
C1 C2 1.572951
C1 C5 1.570816
C2 F11 1.364096
C2 F10 1.349478
C2 C6 1.511486
C5 F12 1.338764
C5 F13 1.344280
C5 F14 1.336178
C6 F15 1.317199
C6 C8 1.354413
F7 C8 1.299193
C8 F16 1.297407
S17 O20 1.445636
S17 O18 1.448671
S17 O19 1.444978

Total SCF energy

Value Units
Total Energy -1912.64562052633710 Eh
Nuclear Repulsion 2217.63046612926701 Eh
Electronic Energy -4130.27608345027329 Eh
One Electron Energy -7093.85087741431562 Eh
Two Electron Energy 2963.57479396404278 Eh
Potential Energy -3819.18378585214532 Eh
Kinetic Energy 1906.53816532580822 Eh
Virial Ratio 2.00320342666704

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.770466712 11.524065694 1.753598982
y -3.003621021 2.337392305 -0.666228715
z -2.212755511 1.321518052 -0.891237459
μ [Debye] 5.278913825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.64562053 Eh
Dispersion correction -0.03994369 Eh
Final Single Point Energy -1912.70156419 Eh
Nuclear Repulsion 2217.63046613 Eh
Zero point vibrational energy 0.0721346 Eh
Total enthalpy -1912.60981733 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02807581 Eh
Rotational entropy 0.01605415 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06477177 Eh
Final Gibbs free energy -1912.67458909 Eh

Report data Creative Commons License
This HTML file Creative Commons License