GENERAL INFO

Title: /PFBS/PathwayACD/Product PathwayACD_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471963
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 1.330124
C1 F6 1.332878
C1 C2 1.510500
C1 F17 1.370206
C2 F9 1.333457
C2 C3 1.324749
C3 C4 1.509675
C3 F11 1.333944
C4 F12 1.332588
C4 F13 1.331117
C4 F10 1.370167
S5 O14 1.441639
S5 O16 1.451189
S5 F8 1.636843
S5 O15 1.450905

Total SCF energy

Value Units
Total Energy -1674.98078551415506 Eh
Nuclear Repulsion 1703.28915266284685 Eh
Electronic Energy -3378.26993194400029 Eh
One Electron Energy -5736.62710336972668 Eh
Two Electron Energy 2358.35717142572639 Eh
Potential Energy -3345.03829022059745 Eh
Kinetic Energy 1670.05750470644239 Eh
Virial Ratio 2.00294797082965

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.398815963 1.989679603 0.590863640
y 5.791332894 -8.752458486 -2.961125592
z 2.813160142 -3.888446342 -1.075286200
μ [Debye] 8.147097033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1674.98078551 Eh
Dispersion correction -0.03013937 Eh
Final Single Point Energy -1675.01112568 Eh
Nuclear Repulsion 1703.28915266 Eh
Zero point vibrational energy 0.06238167 Eh
Total enthalpy -1674.93093965 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02594688 Eh
Rotational entropy 0.01573817 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.06210788 Eh
Final Gibbs free energy -1674.99304754 Eh

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