GENERAL INFO
| Title: | 5b_dash_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479918 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.093241 |
| C1 | H33 | 1.089533 |
| C1 | C2 | 1.500914 |
| C1 | H31 | 1.089964 |
| C2 | N30 | 1.327304 |
| C2 | C3 | 1.392357 |
| C3 | C4 | 1.377795 |
| C3 | H34 | 1.083021 |
| C4 | C5 | 1.392114 |
| C4 | H35 | 1.085246 |
| C5 | C29 | 1.391147 |
| C5 | C6 | 1.496516 |
| C6 | C22 | 1.546783 |
| C6 | C39 | 1.557020 |
| C6 | H53 | 1.090883 |
| H7 | C28 | 1.084367 |
| C8 | C9 | 1.551824 |
| C8 | C22 | 1.563995 |
| C8 | H55 | 1.088461 |
| C8 | C39 | 1.535683 |
| C9 | C10 | 1.527129 |
| C9 | H54 | 1.090227 |
| C9 | C21 | 1.548430 |
| C10 | H41 | 1.089537 |
| C10 | H42 | 1.088389 |
| C10 | C11 | 1.539034 |
| C11 | C16 | 1.531492 |
| C11 | C20 | 1.564266 |
| C11 | C12 | 1.524288 |
| C12 | O13 | 1.329668 |
| C12 | O15 | 1.202315 |
| O13 | C14 | 1.427551 |
| C14 | H44 | 1.089655 |
| C14 | H45 | 1.089659 |
| C14 | H43 | 1.086303 |
| C16 | O19 | 1.202288 |
| C16 | O17 | 1.332566 |
| O17 | C18 | 1.429735 |
| C18 | H47 | 1.089620 |
| C18 | H46 | 1.089538 |
| C18 | H48 | 1.086317 |
| C20 | H49 | 1.089091 |
| C20 | C29 | 1.513141 |
| C20 | C21 | 1.535679 |
| C21 | C22 | 1.554383 |
| C21 | H50 | 1.087956 |
| C22 | C23 | 1.495485 |
| C23 | C28 | 1.391201 |
| C23 | C24 | 1.393831 |
| C24 | H51 | 1.085312 |
| C24 | C25 | 1.386236 |
| C25 | C26 | 1.388455 |
| C25 | H36 | 1.083855 |
| C26 | H37 | 1.083468 |
| C26 | C27 | 1.386653 |
| C27 | H38 | 1.083824 |
| C27 | C28 | 1.387775 |
| C29 | N30 | 1.335899 |
| C39 | H40 | 1.089956 |
| C39 | H52 | 1.089383 |
Solvation input
| CPCM Dielectric | -0.01327254752942Eh |
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 | -1323.46710947301722 | Eh |
| Nuclear Repulsion | 3077.21152507755869 | Eh |
| Electronic Energy | -4400.66536355547760 | Eh |
| One Electron Energy | -7922.13141456503399 | Eh |
| Two Electron Energy | 3521.46605100955640 | Eh |
| Potential Energy | -2641.11828033388974 | Eh |
| Kinetic Energy | 1317.65117086087275 | Eh |
| Virial Ratio | 2.00441386820788 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.746612687 | -0.821482181 | -0.074869494 |
| y | 2.461897032 | -2.389829892 | 0.072067140 |
| z | -1.057697067 | 0.650156403 | -0.407540664 |
| μ [Debye] | 1.069032334 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.46710947 | Eh |
| Dispersion correction | -0.03381589 | Eh |
| Final Single Point Energy | -1323.50092507 | Eh |
| CPCM Dielectric | -0.01327255 | Eh |
| Nuclear Repulsion | 3077.21152508 | Eh |
| Zero point vibrational energy | 0.45627213 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1323.01895291 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03837859 | Eh |
| Rotational entropy | 0.01702908 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.07625454 | Eh |
| Final Gibbs free energy | -1323.09520745 | Eh |
Report data
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