GENERAL INFO

Title: /PFPeS/Pathway_VI/Product Pathway_VI_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472088
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

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 F4 1.352222
C1 C5 1.328481
C1 C2 1.488942
C2 F10 1.344188
C2 C6 1.573059
C2 F11 1.379348
F3 C8 1.323194
C5 F14 1.301951
C5 F13 1.309676
C6 F9 1.359146
C6 C8 1.557977
C6 F7 1.335475
C8 F15 1.344091
C8 F16 1.344775
F12 S17 1.639965
S17 O20 1.448046
S17 O18 1.443266
S17 O19 1.452737

Total SCF energy

Value Units
Total Energy -1912.67453686673844 Eh
Nuclear Repulsion 2203.93957218811329 Eh
Electronic Energy -4116.61410139801774 Eh
One Electron Energy -7067.74296466586748 Eh
Two Electron Energy 2951.12886326784928 Eh
Potential Energy -3819.49020998627293 Eh
Kinetic Energy 1906.81567311953449 Eh
Virial Ratio 2.00307259051297

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.361964182 10.260533129 2.898568947
y -4.022265313 6.658987643 2.636722331
z 0.895954598 -1.235018296 -0.339063698
μ [Debye] 9.997047215

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.67453687 Eh
Dispersion correction -0.03617022 Eh
Final Single Point Energy -1912.79761221 Eh
Nuclear Repulsion 2203.93957219 Eh
Zero point vibrational energy 0.07449066 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -1912.62014678 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03103467 Eh
Rotational entropy 0.01613407 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06781055 Eh
Final Gibbs free energy -1912.68270099 Eh

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