GENERAL INFO
| Title: | /Substrates/8-OTf 8OTf_B_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494263 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C9H13F3O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C15 | 1.528560 |
| C1 | H11 | 1.097833 |
| C1 | C2 | 1.544391 |
| C1 | H7 | 1.098463 |
| C2 | H12 | 1.092061 |
| C2 | H8 | 1.095267 |
| C2 | C4 | 1.503088 |
| C3 | H13 | 1.096985 |
| C3 | H9 | 1.092920 |
| C3 | C18 | 1.540166 |
| C3 | C5 | 1.530430 |
| C4 | H21 | 1.087752 |
| C4 | C6 | 1.330756 |
| C5 | H14 | 1.099471 |
| C5 | C6 | 1.496798 |
| C5 | H10 | 1.099957 |
| C6 | O22 | 1.442269 |
| C15 | H17 | 1.097219 |
| C15 | H16 | 1.097666 |
| C15 | C18 | 1.532964 |
| C18 | H20 | 1.098958 |
| C18 | H19 | 1.098149 |
| O22 | S23 | 1.634188 |
| S23 | O26 | 1.451233 |
| S23 | C24 | 1.906335 |
| S23 | O25 | 1.458107 |
| C24 | F29 | 1.335413 |
| C24 | F28 | 1.333623 |
| C24 | F27 | 1.334022 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1273.98830158507872 | Eh |
| Nuclear Repulsion | 1449.34396603519417 | Eh |
| Electronic Energy | -2723.33226762027243 | Eh |
| One Electron Energy | -4633.62485455276874 | Eh |
| Two Electron Energy | 1910.29258693249608 | Eh |
| Potential Energy | -2543.20055558113745 | Eh |
| Kinetic Energy | 1269.21225399605896 | Eh |
| Virial Ratio | 2.00376300147905 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.870473092 | -38.390956608 | 1.479516484 |
| y | 4.628884628 | -5.041412343 | -0.412527716 |
| z | 1.580774369 | -2.068185999 | -0.487411629 |
| μ [Debye] | 4.095938695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1273.98830159 | Eh |
| Dispersion correction | -0.01230158 | Eh |
| Final Single Point Energy | -1273.97223025 | Eh |
| Nuclear Repulsion | 1449.34396604 | Eh |
| Zero point vibrational energy | 0.22186794 | Eh |
| Total enthalpy | -1273.73384231 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02216667 | Eh |
| Rotational entropy | 0.01551377 | Eh |
| Translational entropy | 0.02021496 | Eh |
| Final entropy | 0.0578954 | Eh |
| Final Gibbs free energy | -1273.79173771 | Eh |
Report data
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