GENERAL INFO
| Title: | 5b_S0_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479886 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.500312 |
| C1 | H32 | 1.092592 |
| C1 | H31 | 1.089563 |
| C1 | H33 | 1.090444 |
| C2 | N30 | 1.332266 |
| C2 | C3 | 1.390043 |
| C3 | C4 | 1.382103 |
| C3 | H34 | 1.082835 |
| C4 | H35 | 1.085113 |
| C4 | C5 | 1.386794 |
| C5 | C6 | 1.493481 |
| C5 | C29 | 1.393556 |
| C6 | C22 | 1.548729 |
| C6 | H53 | 1.091293 |
| C6 | C8 | 1.562905 |
| H7 | C28 | 1.083231 |
| C8 | H52 | 1.088695 |
| C8 | C39 | 1.546875 |
| C8 | C9 | 1.528465 |
| C9 | C10 | 1.530638 |
| C9 | H40 | 1.091573 |
| C9 | C21 | 1.558155 |
| C10 | H41 | 1.090283 |
| C10 | H42 | 1.088240 |
| C10 | C11 | 1.536772 |
| C11 | C20 | 1.557413 |
| C11 | C16 | 1.530343 |
| C11 | C12 | 1.526106 |
| C12 | O15 | 1.201674 |
| C12 | O13 | 1.330160 |
| O13 | C14 | 1.428323 |
| C14 | H44 | 1.089718 |
| C14 | H43 | 1.086264 |
| C14 | H45 | 1.089501 |
| C16 | O19 | 1.202241 |
| C16 | O17 | 1.332448 |
| O17 | C18 | 1.429955 |
| C18 | H47 | 1.089608 |
| C18 | H48 | 1.086281 |
| C18 | H46 | 1.089431 |
| C20 | H49 | 1.089068 |
| C20 | C29 | 1.511802 |
| C20 | C21 | 1.544353 |
| C21 | C22 | 1.541165 |
| C21 | H50 | 1.088708 |
| C22 | C23 | 1.498333 |
| C22 | C39 | 1.551573 |
| C23 | C28 | 1.391665 |
| C23 | C24 | 1.395340 |
| C24 | H51 | 1.084552 |
| C24 | C25 | 1.384586 |
| C25 | C26 | 1.388997 |
| C25 | H37 | 1.083795 |
| C26 | H38 | 1.083474 |
| C26 | C27 | 1.385151 |
| C27 | H36 | 1.083691 |
| C27 | C28 | 1.388885 |
| C29 | N30 | 1.329921 |
| C39 | H55 | 1.091590 |
| C39 | H54 | 1.090076 |
Solvation input
| CPCM Dielectric | -0.01560309969138Eh |
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 | -1322.76302828681764 | Eh |
| Nuclear Repulsion | 3036.46909818750373 | Eh |
| Electronic Energy | -4359.21656928396533 | Eh |
| One Electron Energy | -7839.98226471290036 | Eh |
| Two Electron Energy | 3480.76569542893503 | Eh |
| Potential Energy | -2635.96084745395228 | Eh |
| Kinetic Energy | 1313.19781916713464 | Eh |
| Virial Ratio | 2.00728390573002 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.196897972 | 0.082366110 | -0.114531863 |
| y | 1.550487221 | -1.450196434 | 0.100290787 |
| z | 0.797270478 | -1.311239564 | -0.513969086 |
| μ [Debye] | 1.362508078 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1322.76302829 | Eh |
| Dispersion correction | -0.03410553 | Eh |
| Final Single Point Energy | -1323.52400529 | Eh |
| CPCM Dielectric | -0.0156031 | Eh |
| Nuclear Repulsion | 3036.46909819 | Eh |
| Zero point vibrational energy | 0.45724353 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1323.04045129 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03974626 | Eh |
| Rotational entropy | 0.01695518 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.07754831 | Eh |
| Final Gibbs free energy | -1323.1179996 | Eh |
Report data
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