GENERAL INFO

Title: /PFPeS/Pathway_I/Intermediate Pathway_I_Intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472036
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 C2 1.560184
C1 F4 1.343103
C1 F3 1.372378
C1 C5 1.570671
C2 F11 1.387055
C2 C6 1.557334
C2 S17 1.935540
C5 F12 1.343805
C5 F14 1.321222
C5 F13 1.349258
C6 C8 1.572508
C6 F7 1.354070
C6 F9 1.349323
C8 F16 1.336125
C8 F10 1.335590
C8 F15 1.347214
S17 O19 1.449140
S17 O20 1.450035
S17 O18 1.447677

Total SCF energy

Value Units
Total Energy -1912.43037054381443 Eh
Nuclear Repulsion 2446.42875194362705 Eh
Electronic Energy -4358.85912238395667 Eh
One Electron Energy -7553.59418219185500 Eh
Two Electron Energy 3194.73505980789832 Eh
Potential Energy -3821.05393280075896 Eh
Kinetic Energy 1908.62356225694475 Eh
Virial Ratio 2.00199453069854

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.714091767 3.668657512 0.954565745
y -0.630065495 0.865863653 0.235798158
z -7.787097749 10.618433015 2.831335265
μ [Debye] 7.618297351

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.43037054 Eh
Dispersion correction -0.04112231 Eh
Final Single Point Energy -1912.81150787 Eh
Nuclear Repulsion 2446.42875194 Eh
Zero point vibrational energy 0.07581657 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -1912.71658632 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02675615 Eh
Rotational entropy 0.01590719 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06330515 Eh
Final Gibbs free energy -1912.77989147 Eh

Report data Creative Commons License
This HTML file Creative Commons License