GENERAL INFO
| Title: | TS-4e_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479906 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C26H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.091012 |
| C1 | H32 | 1.092470 |
| C1 | C2 | 1.499812 |
| C1 | H31 | 1.089456 |
| C2 | N30 | 1.332045 |
| C2 | C3 | 1.390392 |
| C3 | C4 | 1.380861 |
| C3 | H34 | 1.082784 |
| C4 | H35 | 1.084802 |
| C4 | C5 | 1.389835 |
| C5 | C6 | 1.466297 |
| C5 | C29 | 1.394988 |
| C6 | C22 | 1.390758 |
| C6 | H36 | 1.081184 |
| C7 | H37 | 1.081664 |
| C7 | H38 | 1.083633 |
| C7 | C8 | 1.380796 |
| C8 | C9 | 1.389987 |
| C8 | H39 | 1.086056 |
| C9 | C10 | 1.502767 |
| C9 | H40 | 1.088068 |
| C10 | C11 | 1.527377 |
| C10 | H42 | 1.090827 |
| C10 | H41 | 1.089681 |
| C11 | C12 | 1.532257 |
| C11 | C16 | 1.534063 |
| C11 | C20 | 1.550134 |
| C12 | O15 | 1.201124 |
| C12 | O13 | 1.329733 |
| O13 | C14 | 1.427966 |
| C14 | H44 | 1.089887 |
| C14 | H43 | 1.086284 |
| C14 | H45 | 1.089588 |
| C16 | O19 | 1.201890 |
| C16 | O17 | 1.331523 |
| O17 | C18 | 1.430480 |
| C18 | H48 | 1.086159 |
| C18 | H47 | 1.089511 |
| C18 | H46 | 1.089380 |
| C20 | H49 | 1.093695 |
| C20 | C29 | 1.513343 |
| C20 | C21 | 1.513058 |
| C21 | C22 | 1.387622 |
| C21 | H50 | 1.082766 |
| C22 | C23 | 1.485643 |
| C23 | C24 | 1.405144 |
| C23 | C28 | 1.395467 |
| C24 | C25 | 1.389694 |
| C24 | C51 | 1.512953 |
| C25 | C26 | 1.383900 |
| C25 | H52 | 1.081466 |
| C26 | H53 | 1.082715 |
| C26 | C27 | 1.383536 |
| C27 | C28 | 1.384514 |
| C27 | H54 | 1.083377 |
| C28 | H55 | 1.081123 |
| C29 | N30 | 1.326943 |
| C51 | F56 | 1.338517 |
| C51 | F57 | 1.350663 |
| C51 | F58 | 1.343747 |
Solvation input
| CPCM Dielectric | -0.01357294137902Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1660.51698622078061 | Eh |
| Nuclear Repulsion | 3843.20935107934838 | Eh |
| Electronic Energy | -5503.71276108889197 | Eh |
| One Electron Energy | -9919.95420155023567 | Eh |
| Two Electron Energy | 4416.24144046134370 | Eh |
| Potential Energy | -3314.18571941742812 | Eh |
| Kinetic Energy | 1653.66873319664774 | Eh |
| Virial Ratio | 2.00414124841733 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.982913755 | -29.820504635 | 0.162409120 |
| y | 0.135854280 | -0.909457709 | -0.773603429 |
| z | -18.911201893 | 18.289403506 | -0.621798387 |
| μ [Debye] | 2.556336457 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -1660.51698622 | Eh |
| Dispersion correction | -0.03908349 | Eh |
| Final Single Point Energy | -1660.56054554 | Eh |
| CPCM Dielectric | -0.01357294 | Eh |
| Nuclear Repulsion | 3843.20935108 | Eh |
| Zero point vibrational energy | 0.45642673 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1660.07320963 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04813635 | Eh |
| Rotational entropy | 0.01740312 | Eh |
| Translational entropy | 0.02106745 | Eh |
| Final entropy | 0.08660691 | Eh |
| Final Gibbs free energy | -1660.15981654 | Eh |
Report data
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