GENERAL INFO

Title: /PFPeS/Pathway_EGF/TS2 PathwayEGF_TS2_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472021
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 C2 1.576043
C1 F4 1.356396
C1 C5 1.555033
C1 F3 1.359502
C2 F10 1.372083
C2 F11 1.388350
C2 C6 1.457095
C5 F13 1.351938
C5 F12 1.338300
C5 F14 1.337751
C6 F9 1.404590
C6 C8 1.429898
F7 C8 1.339791
C8 F16 1.459725
C8 F15 1.381122
S17 O18 1.430755
S17 O20 1.425046
S17 O19 1.425894

Total SCF energy

Value Units
Total Energy -1912.69974231540141 Eh
Nuclear Repulsion 2151.81085611082972 Eh
Electronic Energy -4064.51059507813898 Eh
One Electron Energy -6964.14394840019850 Eh
Two Electron Energy 2899.63335332205952 Eh
Potential Energy -3819.70280364891141 Eh
Kinetic Energy 1907.00306133351000 Eh
Virial Ratio 2.00298724270422

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.145011144 12.151796706 1.006785562
y 4.499606785 -5.102430517 -0.602823732
z -3.826703762 3.535581156 -0.291122606
μ [Debye] 3.073123123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.69974232 Eh
Dispersion correction -0.03435011 Eh
Final Single Point Energy -1912.73409243 Eh
Nuclear Repulsion 2151.81085611 Eh
Zero point vibrational energy 0.07122192 Eh
Total enthalpy -1912.64346805 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02806043 Eh
Rotational entropy 0.01621273 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06491497 Eh
Final Gibbs free energy -1912.70838301 Eh

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