GENERAL INFO
| Title: | TS-Int-2_dash1_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479913 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089584 |
| C1 | H33 | 1.091370 |
| C1 | H32 | 1.092497 |
| C1 | C2 | 1.499906 |
| C2 | N30 | 1.331162 |
| C2 | C3 | 1.393483 |
| C3 | H34 | 1.082915 |
| C3 | C4 | 1.376077 |
| C4 | C5 | 1.397586 |
| C4 | H35 | 1.084970 |
| C5 | C6 | 1.438444 |
| C5 | C29 | 1.410975 |
| C6 | C22 | 1.485533 |
| C6 | H36 | 1.080947 |
| H7 | C28 | 1.081555 |
| C8 | C39 | 1.361624 |
| C8 | H55 | 1.085630 |
| C8 | C9 | 1.502467 |
| C9 | C21 | 1.555732 |
| C9 | H40 | 1.094193 |
| C9 | C10 | 1.536168 |
| C10 | H42 | 1.088607 |
| C10 | C11 | 1.553615 |
| C10 | H41 | 1.088841 |
| C11 | C12 | 1.531085 |
| C11 | C16 | 1.534360 |
| C11 | C20 | 1.553962 |
| C12 | O15 | 1.201541 |
| C12 | O13 | 1.330695 |
| O13 | C14 | 1.425926 |
| C14 | H44 | 1.089467 |
| C14 | H43 | 1.086489 |
| C14 | H45 | 1.089797 |
| C16 | O19 | 1.202533 |
| C16 | O17 | 1.332093 |
| O17 | C18 | 1.429364 |
| C18 | H46 | 1.089664 |
| C18 | H47 | 1.089533 |
| C18 | H48 | 1.086294 |
| C20 | H49 | 1.091812 |
| C20 | C29 | 1.519696 |
| C20 | C21 | 1.544344 |
| C21 | H50 | 1.087416 |
| C21 | C22 | 1.495527 |
| C22 | C23 | 1.407480 |
| C23 | C24 | 1.424759 |
| C23 | C28 | 1.425337 |
| C24 | C25 | 1.377815 |
| C24 | H51 | 1.081438 |
| C25 | C26 | 1.392616 |
| C25 | H52 | 1.083921 |
| C26 | C27 | 1.395134 |
| C26 | H53 | 1.082873 |
| C27 | H54 | 1.083911 |
| C27 | C28 | 1.376034 |
| C29 | N30 | 1.326653 |
| H37 | C39 | 1.083987 |
| H38 | C39 | 1.085852 |
Solvation input
| CPCM Dielectric | -0.01349530998261Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.37091277243940 | Eh |
| Nuclear Repulsion | 3049.57460969540125 | Eh |
| Electronic Energy | -4372.93201769924144 | Eh |
| One Electron Energy | -7866.46168206564471 | Eh |
| Two Electron Energy | 3493.52966436640327 | Eh |
| Potential Energy | -2640.96980012389031 | Eh |
| Kinetic Energy | 1317.59888735145091 | Eh |
| Virial Ratio | 2.00438071516028 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.209237111 | -1.343745864 | -0.134508753 |
| y | 2.544480947 | -2.361213453 | 0.183267494 |
| z | -1.368037256 | 1.333555149 | -0.034482106 |
| μ [Debye] | 0.584439978 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.37091277 | Eh |
| Dispersion correction | -0.03373716 | Eh |
| Final Single Point Energy | -1323.40465011 | Eh |
| CPCM Dielectric | -0.01349531 | Eh |
| Nuclear Repulsion | 3049.5746097 | Eh |
| Zero point vibrational energy | 0.44960429 | Eh |
| <S^2> | 2.109 | (expected value: 2) |
| Total enthalpy | -1322.92857063 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03972296 | Eh |
| Rotational entropy | 0.01705561 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.07866273 | Eh |
| Final Gibbs free energy | -1323.00723336 | Eh |
Report data
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