GENERAL INFO

Title: /PFBS/PathwayACD/TS1 PathwayACD_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471961
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C4F9O3S
Calculation type: Geometry optimization Minimum
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 F7 1.337065
C1 F6 1.338018
C1 F17 1.343150
C1 C2 1.565885
C2 C3 1.560792
C2 F9 1.346965
C2 F8 1.340770
C3 C4 1.559560
C3 F11 1.346657
C3 F10 1.371496
C4 S5 1.879595
C4 F12 1.363039
C4 F13 1.360503
S5 O15 1.449831
S5 O14 1.451535
S5 O16 1.452255

Total SCF energy

Value Units
Total Energy -1674.80770289383918 Eh
Nuclear Repulsion 1801.72828459756988 Eh
Electronic Energy -3476.53598442325347 Eh
One Electron Energy -5932.23248022164353 Eh
Two Electron Energy 2455.69649579839006 Eh
Potential Energy -3344.09131270198668 Eh
Kinetic Energy 1669.28360980814773 Eh
Virial Ratio 2.00330925976463

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.992547653 -3.046623842 -1.054076189
y 7.413715643 -10.454703478 -3.040987835
z 4.219372287 -6.105061322 -1.885689035
μ [Debye] 9.481453985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1674.80770289 Eh
Dispersion correction -0.03253326 Eh
Final Single Point Energy -1675.00457479 Eh
Nuclear Repulsion 1801.7282846 Eh
Zero point vibrational energy 0.06368145 Eh
Total enthalpy -1674.92442017 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02219888 Eh
Rotational entropy 0.01551412 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05813584 Eh
Final Gibbs free energy -1674.98255601 Eh

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