GENERAL INFO
| Title: | TS-4b_S0_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479905 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.091011 |
| C1 | H32 | 1.092480 |
| C1 | H31 | 1.089495 |
| C1 | C2 | 1.499868 |
| C2 | N30 | 1.332025 |
| C2 | C3 | 1.390349 |
| C3 | C4 | 1.381018 |
| C3 | H34 | 1.082829 |
| C4 | H35 | 1.084928 |
| C4 | C5 | 1.390119 |
| C5 | C29 | 1.395799 |
| C5 | C6 | 1.465895 |
| C6 | H36 | 1.083108 |
| C6 | C22 | 1.392685 |
| C7 | C8 | 1.382873 |
| C7 | H38 | 1.083686 |
| C7 | H37 | 1.081943 |
| C8 | H39 | 1.086321 |
| C8 | C9 | 1.388864 |
| C9 | H40 | 1.087766 |
| C9 | C10 | 1.502795 |
| C10 | H41 | 1.089631 |
| C10 | C11 | 1.527913 |
| C10 | H42 | 1.090891 |
| C11 | C16 | 1.534315 |
| C11 | C20 | 1.551993 |
| C11 | C12 | 1.532190 |
| C12 | O15 | 1.201147 |
| C12 | O13 | 1.329970 |
| O13 | C14 | 1.427777 |
| C14 | H44 | 1.089888 |
| C14 | H43 | 1.086303 |
| C14 | H45 | 1.089617 |
| C16 | O19 | 1.201903 |
| C16 | O17 | 1.331650 |
| O17 | C18 | 1.430380 |
| C18 | H48 | 1.086171 |
| C18 | H47 | 1.089540 |
| C18 | H46 | 1.089384 |
| C20 | C29 | 1.512927 |
| C20 | H49 | 1.093607 |
| C20 | C21 | 1.511328 |
| C21 | C22 | 1.385554 |
| C21 | H50 | 1.082045 |
| C22 | C23 | 1.480853 |
| C23 | C24 | 1.396300 |
| C23 | C28 | 1.395681 |
| C24 | C25 | 1.385072 |
| C24 | H51 | 1.083735 |
| C25 | C26 | 1.387914 |
| C25 | H52 | 1.083640 |
| C26 | H53 | 1.083478 |
| C26 | C27 | 1.386567 |
| C27 | C28 | 1.386722 |
| C27 | H54 | 1.083697 |
| C28 | H55 | 1.082787 |
| C29 | N30 | 1.327047 |
Solvation input
| CPCM Dielectric | -0.01343219605089Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.41422740621329 | Eh |
| Nuclear Repulsion | 3052.65277412217938 | Eh |
| Electronic Energy | -4376.05360125609513 | Eh |
| One Electron Energy | -7872.46787086043514 | Eh |
| Two Electron Energy | 3496.41426960434046 | Eh |
| Potential Energy | -2641.06211952469494 | Eh |
| Kinetic Energy | 1317.64789211848165 | Eh |
| Virial Ratio | 2.00437623383472 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.543123620 | -0.739397632 | -0.196274012 |
| y | 1.633280414 | -1.509384518 | 0.123895896 |
| z | -3.459005302 | 3.359869954 | -0.099135348 |
| μ [Debye] | 0.641528355 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.41422741 | Eh |
| Dispersion correction | -0.03556434 | Eh |
| Final Single Point Energy | -1323.44979174 | Eh |
| CPCM Dielectric | -0.0134322 | Eh |
| Nuclear Repulsion | 3052.65277412 | Eh |
| Zero point vibrational energy | 0.4517415 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1322.97076384 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04124952 | Eh |
| Rotational entropy | 0.01704856 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.07914496 | Eh |
| Final Gibbs free energy | -1323.0499088 | Eh |
Report data
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