GENERAL INFO
| Title: | /PFPeS/Pathway_I/Reactant Pathway_I_Reactant |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472034 |
| 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 | 1.566246 |
| C1 | F3 | 1.348567 |
| C1 | F4 | 1.348575 |
| C1 | C5 | 1.562085 |
| C2 | F10 | 1.352408 |
| C2 | C6 | 1.569973 |
| C2 | F11 | 1.350274 |
| C5 | F12 | 1.333817 |
| C5 | F14 | 1.336471 |
| C5 | F13 | 1.342283 |
| C6 | F7 | 1.346660 |
| C6 | C8 | 1.557763 |
| C6 | F9 | 1.353387 |
| C8 | F15 | 1.364377 |
| C8 | F16 | 1.359277 |
| C8 | S17 | 1.888954 |
| S17 | O20 | 1.450442 |
| S17 | O18 | 1.450768 |
| S17 | O19 | 1.452319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.76494868670852 | Eh |
| Nuclear Repulsion | 2231.94170197435824 | Eh |
| Electronic Energy | -4144.70664619193303 | Eh |
| One Electron Energy | -7121.93482560126176 | Eh |
| Two Electron Energy | 2977.22817940932919 | Eh |
| Potential Energy | -3819.36639849797166 | Eh |
| Kinetic Energy | 1906.60144981126314 | Eh |
| Virial Ratio | 2.00323271487917 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.018066278 | -13.176699238 | -4.158632960 |
| y | -7.914878733 | 11.392363129 | 3.477484397 |
| z | 0.819840611 | -1.113665009 | -0.293824398 |
| μ [Debye] | 13.799285004 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1912.76494869 | Eh |
| Dispersion correction | -0.03773374 | Eh |
| Final Single Point Energy | -1912.80585791 | Eh |
| Nuclear Repulsion | 2231.94170197 | Eh |
| Zero point vibrational energy | 0.07564919 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1912.70863494 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02751056 | Eh |
| Rotational entropy | 0.01604254 | Eh |
| Translational entropy | 0.02064181 | Eh |
| Final entropy | 0.06419491 | Eh |
| Final Gibbs free energy | -1912.7718216 | Eh |
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