GENERAL INFO

Title: /PFPeS/Pathway_ACB/Intermediate PathwayACB_Intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471987
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
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 C5 1.569991
C1 F3 1.346328
C1 F4 1.338266
C1 C2 1.567039
C2 F11 1.350928
C2 F10 1.372179
C2 C6 1.554552
C5 F13 1.343570
C5 F12 1.336625
C5 F14 1.338062
C6 C8 1.558261
C6 F9 1.378548
C6 S17 1.921600
F7 C8 1.360132
C8 F15 1.335214
C8 F16 1.334512
S17 O18 1.449879
S17 O20 1.448466
S17 O19 1.449044

Total SCF energy

Value Units
Total Energy -1912.77383004047647 Eh
Nuclear Repulsion 2319.47718087540170 Eh
Electronic Energy -4232.25100075882256 Eh
One Electron Energy -7298.83699799246187 Eh
Two Electron Energy 3066.58599723363932 Eh
Potential Energy -3819.82634517523638 Eh
Kinetic Energy 1907.05251513475969 Eh
Virial Ratio 2.00300008251493

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.012392566 9.808527761 2.796135195
y 3.709186449 -4.999171059 -1.289984610
z -1.836156425 2.291369233 0.455212808
μ [Debye] 7.912160741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.77383004 Eh
Dispersion correction -0.04113749 Eh
Final Single Point Energy -1912.81496721 Eh
Nuclear Repulsion 2319.47718088 Eh
Zero point vibrational energy 0.07583825 Eh
Total enthalpy -1912.71995001 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02695635 Eh
Rotational entropy 0.01593545 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06353361 Eh
Final Gibbs free energy -1912.78348362 Eh

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