GENERAL INFO

Title: /PFPeS/Pathway_EGF/Product PathwayEGF_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472014
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 C2 1.562928
C1 F4 1.352913
C1 C5 1.556400
C1 F3 1.352569
C2 F10 1.349775
C2 F11 1.362947
C2 C6 1.491713
C5 F13 1.343885
C5 F12 1.334082
C5 F14 1.334946
C6 F9 1.350114
C6 C8 1.330450
F7 C8 1.301701
C8 F15 1.302991
F16 S17 1.641602
S17 O19 1.454764
S17 O20 1.446157
S17 O18 1.443662

Total SCF energy

Value Units
Total Energy -1912.75894513109688 Eh
Nuclear Repulsion 2085.09571763744816 Eh
Electronic Energy -3997.85465644590113 Eh
One Electron Energy -6827.93060954119755 Eh
Two Electron Energy 2830.07595309529643 Eh
Potential Energy -3819.38497420970816 Eh
Kinetic Energy 1906.62602907861105 Eh
Virial Ratio 2.00321663292064

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.529617368 17.190899262 5.661281893
y 1.725403481 -2.291257237 -0.565853757
z -3.355771684 5.622513772 2.266742088
μ [Debye] 15.567018275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.75894513 Eh
Dispersion correction -0.03347006 Eh
Final Single Point Energy -1912.79640741 Eh
Nuclear Repulsion 2085.09571764 Eh
Zero point vibrational energy 0.07425555 Eh
Total enthalpy -1912.70118268 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03251787 Eh
Rotational entropy 0.01635568 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06951536 Eh
Final Gibbs free energy -1912.77069804 Eh

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