GENERAL INFO

Title: /PFPeS/Pathway_EGH/TS1 PathwayEGH_TS1_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472032
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 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 -1912.66143155737814 Eh
Nuclear Repulsion 2239.95098944856500 Eh
Electronic Energy -4152.61242157962442 Eh
One Electron Energy -7138.79503409047993 Eh
Two Electron Energy 2986.18261251085596 Eh
Potential Energy -3819.64147587159050 Eh
Kinetic Energy 1906.98004431421236 Eh
Virial Ratio 2.00297925888638

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.770466712 11.524414661 1.753947950
y -3.003621021 2.337480199 -0.666140822
z -2.212755511 1.321801313 -0.890954198
μ [Debye] 5.279282253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.66143156 Eh
Dispersion correction -0.03994369 Eh
Final Single Point Energy -1912.70137524 Eh
Nuclear Repulsion 2239.95098945 Eh
Zero point vibrational energy 0.07216479 Eh
Total enthalpy -1912.60961146 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02803294 Eh
Rotational entropy 0.01605415 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.0647289 Eh
Final Gibbs free energy -1912.67434036 Eh

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