GENERAL INFO

Title: /PFPS/PathwayACD/Product PathwayACD_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471959
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 1.492564
C1 F14 1.371041
C1 F5 1.337754
C1 F6 1.331002
C2 C3 1.325608
C2 F8 1.348879
C3 F7 1.313440
C3 F10 1.303059
S4 O13 1.445077
S4 F9 1.662667
S4 O12 1.444384
S4 O11 1.449568

Total SCF energy

Value Units
Total Energy -1437.16641935848634 Eh
Nuclear Repulsion 1222.29788863855424 Eh
Electronic Energy -2659.46430176825925 Eh
One Electron Energy -4444.10425731802752 Eh
Two Electron Energy 1784.63995554976827 Eh
Potential Energy -2870.20358535642208 Eh
Kinetic Energy 1433.03716599793552 Eh
Virial Ratio 2.00288146983102

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.672050251 -2.573445817 -0.901395566
y 6.814129357 -10.293058217 -3.478928860
z 1.973348825 -2.668405647 -0.695056822
μ [Debye] 9.304009831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1437.16641936 Eh
Dispersion correction -0.0218727 Eh
Final Single Point Energy -1437.18828636 Eh
Nuclear Repulsion 1222.29788864 Eh
Zero point vibrational energy 0.0499746 Eh
Total enthalpy -1437.12304599 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02192553 Eh
Rotational entropy 0.01529963 Eh
Translational entropy 0.02016371 Eh
Final entropy 0.05738887 Eh
Final Gibbs free energy -1437.18043486 Eh

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