GENERAL INFO
| Title: | /PFHxS/PathwayACD/Reactant PathwayACD_Reactant |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471965 |
| 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 | F10 | 1.333920 |
| C1 | F9 | 1.336791 |
| C1 | F8 | 1.340498 |
| C1 | C2 | 1.562621 |
| C2 | C3 | 1.566532 |
| C2 | F11 | 1.347349 |
| C2 | F12 | 1.346827 |
| C3 | C4 | 1.573131 |
| C3 | F14 | 1.352312 |
| C3 | F13 | 1.349246 |
| C4 | C5 | 1.563581 |
| C4 | F16 | 1.344723 |
| C4 | F15 | 1.342966 |
| C5 | C6 | 1.560810 |
| C5 | F17 | 1.370923 |
| C5 | F18 | 1.345571 |
| C6 | F19 | 1.362866 |
| C6 | F20 | 1.360169 |
| C6 | S7 | 1.879706 |
| S7 | O22 | 1.449569 |
| S7 | O23 | 1.452315 |
| S7 | O21 | 1.451474 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2150.39152971687190 | Eh |
| Nuclear Repulsion | 2853.06055131345192 | Eh |
| Electronic Energy | -5003.45207784768263 | Eh |
| One Electron Energy | -8693.62689029093781 | Eh |
| Two Electron Energy | 3690.17481244325518 | Eh |
| Potential Energy | -4293.78299985276135 | Eh |
| Kinetic Energy | 2143.39147013588990 | Eh |
| Virial Ratio | 2.00326588011500 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.070695156 | -7.710605548 | -2.639910392 |
| y | 8.500127186 | -12.174647678 | -3.674520491 |
| z | 7.163209436 | -10.446989756 | -3.283780319 |
| μ [Debye] | 14.210092366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2150.39152972 | Eh |
| Dispersion correction | -0.04507727 | Eh |
| Final Single Point Energy | -2150.60785735 | Eh |
| Nuclear Repulsion | 2853.06055131 | Eh |
| Zero point vibrational energy | 0.08784663 | Eh |
| Total enthalpy | -2150.49784135 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03249661 | Eh |
| Rotational entropy | 0.01643777 | Eh |
| Translational entropy | 0.02083141 | Eh |
| Final entropy | 0.06976579 | Eh |
| Final Gibbs free energy | -2150.56760713 | Eh |
Report data
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