GENERAL INFO

Title: /PFHpS/PathwayACD/TS1 PathwayACD_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471971
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C7F15O3S
Calculation type: Geometry optimization TS
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 F9 1.347459
C1 C23 1.562852
C1 F8 1.347727
C1 C2 1.567809
C2 C3 1.576185
C2 F10 1.349798
C2 F11 1.351661
C3 F13 1.339180
C3 C4 1.581060
C3 F12 1.341479
C4 C5 1.510531
C4 F15 1.343491
C4 F14 1.368584
C5 C6 1.353289
C5 F17 1.318363
C6 F18 1.298806
C6 F19 1.297615
S7 O21 1.448681
S7 O22 1.445334
S7 O20 1.444968
C23 F26 1.341288
C23 F25 1.336318
C23 F24 1.333723

Total SCF energy

Value Units
Total Energy -2388.25311692987407 Eh
Nuclear Repulsion 3327.55853431962578 Eh
Electronic Energy -5715.81165494448396 Eh
One Electron Energy -9972.65557198735405 Eh
Two Electron Energy 4256.84391704287009 Eh
Potential Energy -4769.23722093337074 Eh
Kinetic Energy 2380.98410400349667 Eh
Virial Ratio 2.00305294475262

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.520159531 -9.890473759 -3.370314228
y 9.156138474 -10.334187768 -1.178049293
z 8.126751209 -9.681130979 -1.554379770
μ [Debye] 9.897656515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2388.25311693 Eh
Dispersion correction -0.05266619 Eh
Final Single Point Energy -2388.30577735 Eh
Nuclear Repulsion 3327.55853432 Eh
Zero point vibrational energy 0.09636081 Eh
Total enthalpy -2388.18321591 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04046048 Eh
Rotational entropy 0.01685097 Eh
Translational entropy 0.0209986 Eh
Final entropy 0.07831005 Eh
Final Gibbs free energy -2388.26152596 Eh

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