GENERAL INFO
| Title: | /PFHxS/PathwayACD/Intermediate PathwayACD_Intermediate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471967 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Lemmens, Shannon |
| Formula: | C6F13O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.563038 |
| C1 | F10 | 1.333989 |
| C1 | F9 | 1.336563 |
| C1 | F8 | 1.342175 |
| C2 | C3 | 1.570246 |
| C2 | F12 | 1.348073 |
| C2 | F11 | 1.347527 |
| C3 | C4 | 1.571265 |
| C3 | F14 | 1.353478 |
| C3 | F13 | 1.348710 |
| C4 | C5 | 1.554957 |
| C4 | F16 | 1.349633 |
| C4 | F15 | 1.354827 |
| C5 | F18 | 1.377310 |
| C5 | S7 | 1.949655 |
| C5 | C6 | 1.545851 |
| C6 | F19 | 1.332907 |
| C6 | F20 | 1.338688 |
| C6 | F17 | 1.360690 |
| S7 | O22 | 1.448091 |
| S7 | O23 | 1.450254 |
| S7 | O21 | 1.448163 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2150.43003380864639 | Eh |
| Nuclear Repulsion | 2924.38288973723729 | Eh |
| Electronic Energy | -5074.81290573371916 | Eh |
| One Electron Energy | -8836.90997493298710 | Eh |
| Two Electron Energy | 3762.09706919926839 | Eh |
| Potential Energy | -4295.22056292354409 | Eh |
| Kinetic Energy | 2144.79052911489771 | Eh |
| Virial Ratio | 2.00262939649220 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.318571653 | -6.357773281 | -2.039201628 |
| y | 8.996733917 | -12.626773418 | -3.630039501 |
| z | 5.800300089 | -8.187818239 | -2.387518150 |
| μ [Debye] | 12.199511158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2150.43003381 | Eh |
| Dispersion correction | -0.0467541 | Eh |
| Final Single Point Energy | -2150.61567865 | Eh |
| Nuclear Repulsion | 2924.38288974 | Eh |
| Zero point vibrational energy | 0.08786205 | Eh |
| Total enthalpy | -2150.50576347 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03217861 | Eh |
| Rotational entropy | 0.01637675 | Eh |
| Translational entropy | 0.02083141 | Eh |
| Final entropy | 0.06938677 | Eh |
| Final Gibbs free energy | -2150.57515024 | Eh |
Report data
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