GENERAL INFO

Title: /PFPS/PathwayACD/Reactant PathwayACD_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471955
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C3F7O3S
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 C2 1.556781
C1 F6 1.334050
C1 F14 1.355919
C1 F5 1.324287
C2 F7 1.368129
C2 F8 1.348101
C2 C3 1.557313
C3 F9 1.362883
C3 F10 1.361355
C3 S4 1.877714
S4 O11 1.451899
S4 O13 1.452774
S4 O12 1.449881

Total SCF energy

Value Units
Total Energy -1437.01449723112273 Eh
Nuclear Repulsion 1333.35836394880084 Eh
Electronic Energy -2770.37285588302939 Eh
One Electron Energy -4665.78192293673328 Eh
Two Electron Energy 1895.40906705370389 Eh
Potential Energy -2869.24751402214042 Eh
Kinetic Energy 1432.23301679101746 Eh
Virial Ratio 2.00333847941225

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 0.883642416 -1.412826476 -0.529184060
y 6.314290422 -8.772119901 -2.457829480
z 2.373982053 -3.403869174 -1.029887121
μ [Debye] 6.905849995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1437.01449723 Eh
Dispersion correction -0.0262349 Eh
Final Single Point Energy -1437.20286811 Eh
Nuclear Repulsion 1333.35836395 Eh
Zero point vibrational energy 0.05163279 Eh
Total enthalpy -1437.13762072 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01702793 Eh
Rotational entropy 0.01493726 Eh
Translational entropy 0.02016371 Eh
Final entropy 0.0521289 Eh
Final Gibbs free energy -1437.18974962 Eh

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