GENERAL INFO

Title: /PFPeS/Pathway_IV/Product Pathway_IV_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472071
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 C5 1.518854
C1 F4 1.326467
C1 C2 1.327850
C2 F11 1.336162
C2 C6 1.505921
F3 C8 1.325258
C5 F12 1.325681
C5 F13 1.332237
C5 F14 1.369964
C6 C8 1.556825
C6 F9 1.366341
C6 F7 1.353972
C8 F16 1.328203
C8 F15 1.352638
F10 S17 1.636755
S17 O18 1.442248
S17 O19 1.448279
S17 O20 1.453340

Total SCF energy

Value Units
Total Energy -1912.77680534842511 Eh
Nuclear Repulsion 2218.07703161357131 Eh
Electronic Energy -4130.85383291192193 Eh
One Electron Energy -7096.02857305510770 Eh
Two Electron Energy 2965.17474014318532 Eh
Potential Energy -3819.83900539162460 Eh
Kinetic Energy 1907.06220004319948 Eh
Virial Ratio 2.00299654898781

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.220522399 -1.683620205 -0.463097806
y 6.267263963 -9.586851287 -3.319587324
z -0.163341334 0.487411967 0.324070633
μ [Debye] 8.559159475

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.77680535 Eh
Dispersion correction -0.0373226 Eh
Final Single Point Energy -1912.81507077 Eh
Nuclear Repulsion 2218.07703161 Eh
Zero point vibrational energy 0.07467702 Eh
<S^2> -0 (expected value: 0)
Total enthalpy -1912.71951631 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0308449 Eh
Rotational entropy 0.01611745 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06760416 Eh
Final Gibbs free energy -1912.78542476 Eh

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