GENERAL INFO

Title: /PFPeS/Pathway_ACB/TS2 PathwayACB_TS2_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472103
Program: Orca 6.0.0 - 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 C5 1.562000
C1 F3 1.354516
C1 F4 1.353909
C1 C2 1.562103
C2 F11 1.373212
C2 F10 1.456467
C2 C6 1.432593
C5 F13 1.350400
C5 F12 1.334857
C5 F14 1.337551
C6 F9 1.403552
C6 C8 1.428505
F7 C8 1.340021
C8 F16 1.460826
C8 F15 1.374522
S17 O18 1.430712
S17 O20 1.424930
S17 O19 1.425773

Total SCF energy

Value Units
Total Energy -1912.69956638730014 Eh
Nuclear Repulsion 2167.30165062889046 Eh
Electronic Energy -4080.00121476012282 Eh
One Electron Energy -6995.37715054586715 Eh
Two Electron Energy 2915.37593578574433 Eh
Potential Energy -3819.70693912595470 Eh
Kinetic Energy 1907.00737273865457 Eh
Virial Ratio 2.00298488287461

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.446775356 11.050225801 0.603450445
y 2.151229273 -2.110749530 0.040479743
z -1.795614123 0.647707554 -1.147906570
μ [Debye] 3.297957725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.69956639 Eh
Dispersion correction -0.03445378 Eh
Final Single Point Energy -1912.73402016 Eh
Nuclear Repulsion 2167.30165063 Eh
Zero point vibrational energy 0.0708625 Eh
Total enthalpy -1912.64447093 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02643667 Eh
Rotational entropy 0.01621395 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06329243 Eh
Final Gibbs free energy -1912.70776336 Eh

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