GENERAL INFO

Title: /PFHxS/PathwayACD/TS1 PathwayACD_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471966
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C6F13O3S
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 F10 1.333656
C1 F9 1.335135
C1 F8 1.344682
C1 C2 1.563352
C2 C3 1.573682
C2 F11 1.351216
C2 F12 1.348871
C3 C4 1.581435
C3 F14 1.339402
C3 F13 1.342350
C4 C5 1.510816
C4 F16 1.343398
C4 F15 1.368802
C5 C6 1.353146
C5 F18 1.318771
C6 F19 1.298827
C6 F20 1.297348
S7 O22 1.448778
S7 O23 1.445279
S7 O21 1.444967

Total SCF energy

Value Units
Total Energy -2150.45780160516597 Eh
Nuclear Repulsion 2772.77736675662118 Eh
Electronic Energy -4923.23517010813885 Eh
One Electron Energy -8533.97872593092507 Eh
Two Electron Energy 3610.74355582278577 Eh
Potential Energy -4294.43989455452993 Eh
Kinetic Energy 2143.98209294936396 Eh
Virial Ratio 2.00302041172690

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 4.587345516 -6.992338194 -2.404992678
y 8.963965622 -9.809592954 -0.845627332
z 6.867645693 -8.078815065 -1.211169373
μ [Debye] 7.173999878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2150.45780161 Eh
Dispersion correction -0.04643152 Eh
Final Single Point Energy -2150.50424219 Eh
Nuclear Repulsion 2772.77736676 Eh
Zero point vibrational energy 0.0842878 Eh
Total enthalpy -2150.3966112 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03522678 Eh
Rotational entropy 0.01646552 Eh
Translational entropy 0.02083141 Eh
Final entropy 0.0725237 Eh
Final Gibbs free energy -2150.4691349 Eh

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