GENERAL INFO
| Title: | /PFPeS/Pathway_III/Reactant Pathway_III_Reactant |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472054 |
| 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 | C2 | 1.566199 |
| C1 | C5 | 1.562084 |
| C1 | F4 | 1.348583 |
| C1 | F3 | 1.348563 |
| C2 | F10 | 1.352398 |
| C2 | F11 | 1.350275 |
| C2 | C6 | 1.569980 |
| C5 | F13 | 1.342283 |
| C5 | F14 | 1.336469 |
| C5 | F12 | 1.333813 |
| C6 | F7 | 1.346680 |
| C6 | F9 | 1.353378 |
| C6 | C8 | 1.557756 |
| C8 | S17 | 1.888984 |
| C8 | F15 | 1.364390 |
| C8 | F16 | 1.359269 |
| S17 | O19 | 1.452311 |
| S17 | O20 | 1.450431 |
| S17 | O18 | 1.450764 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.76812917862412 | Eh |
| Nuclear Repulsion | 2243.25001215365046 | Eh |
| Electronic Energy | -4156.01814030251080 | Eh |
| One Electron Energy | -7144.63917522261454 | Eh |
| Two Electron Energy | 2988.62103492010419 | Eh |
| Potential Energy | -3819.80859108989353 | Eh |
| Kinetic Energy | 1907.04046191126918 | Eh |
| Virial Ratio | 2.00300343248177 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.977738304 | 17.396329299 | 5.418590995 |
| y | 0.756910156 | -0.986589953 | -0.229679797 |
| z | 0.776985967 | -1.028100203 | -0.251114236 |
| μ [Debye] | 13.800099858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1912.76812918 | Eh |
| Dispersion correction | -0.03773373 | Eh |
| Final Single Point Energy | -1912.80585693 | Eh |
| Nuclear Repulsion | 2243.25001215 | Eh |
| Zero point vibrational energy | 0.07563627 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1912.71082834 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02754162 | Eh |
| Rotational entropy | 0.01604254 | Eh |
| Translational entropy | 0.02064181 | Eh |
| Final entropy | 0.06422597 | Eh |
| Final Gibbs free energy | -1912.77504403 | Eh |
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