GENERAL INFO
| Title: | /PFHpS/PathwayACD/TS2 PathwayACD_TS2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471973 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Lemmens, Shannon |
| Formula: | C7F15O3S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B3LYP Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F9 | 1.349099 |
| C1 | C23 | 1.561927 |
| C1 | F8 | 1.350393 |
| C1 | C2 | 1.567198 |
| C2 | C3 | 1.569779 |
| C2 | F10 | 1.348986 |
| C2 | F11 | 1.351390 |
| C3 | F12 | 1.349210 |
| C3 | F13 | 1.364633 |
| C3 | C4 | 1.566602 |
| C4 | F15 | 1.352781 |
| C4 | C5 | 1.417405 |
| C4 | F14 | 1.512667 |
| C5 | F17 | 1.391645 |
| C5 | C6 | 1.456669 |
| C6 | F18 | 1.363713 |
| C6 | F16 | 1.398783 |
| C6 | F19 | 1.349023 |
| S7 | O21 | 1.427828 |
| S7 | O22 | 1.428672 |
| S7 | O20 | 1.431947 |
| C23 | F26 | 1.343431 |
| C23 | F25 | 1.335876 |
| C23 | F24 | 1.334026 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2388.28900533392743 | Eh |
| Nuclear Repulsion | 3273.35828829337197 | Eh |
| Electronic Energy | -5661.64729447722948 | Eh |
| One Electron Energy | -9866.50417951433883 | Eh |
| Two Electron Energy | 4204.85688503710935 | Eh |
| Potential Energy | -4768.81303015884987 | Eh |
| Kinetic Energy | 2380.52402482492289 | Eh |
| Virial Ratio | 2.00326187865698 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.044157056 | -6.581325252 | -2.537168197 |
| y | 10.915846559 | -12.057289330 | -1.141442771 |
| z | 5.501385588 | -6.947108373 | -1.445722785 |
| μ [Debye] | 7.969348860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2388.28900533 | Eh |
| Dispersion correction | -0.04760226 | Eh |
| Final Single Point Energy | -2388.33995197 | Eh |
| Nuclear Repulsion | 3273.35828829 | Eh |
| Zero point vibrational energy | 0.09490814 | Eh |
| Total enthalpy | -2388.21870987 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0421112 | Eh |
| Rotational entropy | 0.01695359 | Eh |
| Translational entropy | 0.0209986 | Eh |
| Final entropy | 0.0800634 | Eh |
| Final Gibbs free energy | -2388.29877326 | Eh |
Report data
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