GENERAL INFO
| Title: | /PFPeS/Pathway_III/Product Pathway_III_Product |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472058 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lemmens, Shannon |
| Formula: | C5F11O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C8 | 1.586517 |
| C1 | F4 | 1.364642 |
| C1 | C2 | 1.572029 |
| C1 | C5 | 1.542731 |
| C2 | C6 | 1.558602 |
| C2 | F10 | 1.347591 |
| C2 | F11 | 1.339098 |
| F3 | S17 | 1.646506 |
| C5 | F13 | 1.318693 |
| C5 | F12 | 1.325610 |
| C5 | F14 | 1.367112 |
| C6 | C8 | 1.574736 |
| C6 | F7 | 1.347237 |
| C6 | F9 | 1.339543 |
| C8 | F15 | 1.326768 |
| C8 | F16 | 1.330030 |
| S17 | O20 | 1.452199 |
| S17 | O19 | 1.445656 |
| S17 | O18 | 1.444513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.75793353520066 | Eh |
| Nuclear Repulsion | 2229.82339614630428 | Eh |
| Electronic Energy | -4142.58132538605696 | Eh |
| One Electron Energy | -7118.41575129871126 | Eh |
| Two Electron Energy | 2975.83442591265430 | Eh |
| Potential Energy | -3819.79567791786212 | Eh |
| Kinetic Energy | 1907.03774438266146 | Eh |
| Virial Ratio | 2.00299951543664 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.795020819 | 13.851142346 | 5.056121527 |
| y | -2.583590565 | 3.311117038 | 0.727526473 |
| z | 0.157318606 | -0.344638171 | -0.187319564 |
| μ [Debye] | 12.992727686 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1912.75793354 | Eh |
| Dispersion correction | -0.03591983 | Eh |
| Final Single Point Energy | -1912.79384636 | Eh |
| Nuclear Repulsion | 2229.82339615 | Eh |
| Zero point vibrational energy | 0.07522976 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1912.6985122 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02996182 | Eh |
| Rotational entropy | 0.01610201 | Eh |
| Translational entropy | 0.02064181 | Eh |
| Final entropy | 0.06670564 | Eh |
| Final Gibbs free energy | -1912.7651842 | Eh |
Report data
This HTML file
