GENERAL INFO
| Title: | 4b_T1_Conf1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479895 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089388 |
| C1 | H33 | 1.091927 |
| C1 | C2 | 1.496975 |
| C1 | H32 | 1.092863 |
| C2 | N30 | 1.336513 |
| C2 | C3 | 1.402017 |
| C3 | H34 | 1.083019 |
| C3 | C4 | 1.367394 |
| C4 | C5 | 1.420212 |
| C4 | H35 | 1.084253 |
| C5 | C29 | 1.429556 |
| C5 | C6 | 1.385263 |
| C6 | C22 | 1.476885 |
| C6 | H36 | 1.083305 |
| C7 | C8 | 1.325026 |
| C7 | H37 | 1.084181 |
| C7 | H38 | 1.083354 |
| C8 | C9 | 1.501224 |
| C8 | H39 | 1.088044 |
| C9 | C21 | 1.578950 |
| C9 | H40 | 1.095925 |
| C9 | C10 | 1.529747 |
| C10 | H41 | 1.091522 |
| C10 | H42 | 1.088348 |
| C10 | C11 | 1.530669 |
| C11 | C20 | 1.549839 |
| C11 | C16 | 1.533656 |
| C11 | C12 | 1.528131 |
| C12 | O15 | 1.201471 |
| C12 | O13 | 1.331522 |
| O13 | C14 | 1.426841 |
| C14 | H44 | 1.089853 |
| C14 | H43 | 1.086419 |
| C14 | H45 | 1.089702 |
| C16 | O19 | 1.202426 |
| C16 | O17 | 1.331410 |
| O17 | C18 | 1.430033 |
| C18 | H47 | 1.089588 |
| C18 | H48 | 1.086152 |
| C18 | H46 | 1.089459 |
| C20 | C29 | 1.514730 |
| C20 | H49 | 1.091521 |
| C20 | C21 | 1.551356 |
| C21 | C22 | 1.490735 |
| C21 | H50 | 1.084982 |
| C22 | C23 | 1.407415 |
| C23 | C24 | 1.424180 |
| C23 | C28 | 1.424549 |
| C24 | C25 | 1.378095 |
| C24 | H51 | 1.082103 |
| C25 | C26 | 1.392600 |
| C25 | H52 | 1.083865 |
| C26 | C27 | 1.395532 |
| C26 | H53 | 1.082890 |
| C27 | H54 | 1.083846 |
| C27 | C28 | 1.375786 |
| C28 | H55 | 1.081998 |
| C29 | N30 | 1.318209 |
Solvation input
| CPCM Dielectric | -0.01376979773447Eh |
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 | -1323.36608762351784 | Eh |
| Nuclear Repulsion | 3031.85857674829504 | Eh |
| Electronic Energy | -4355.21091079615508 | Eh |
| One Electron Energy | -7830.66908688059993 | Eh |
| Two Electron Energy | 3475.45817608444440 | Eh |
| Potential Energy | -2641.23893176430647 | Eh |
| Kinetic Energy | 1317.87284414078886 | Eh |
| Virial Ratio | 2.00416826517608 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.769808711 | -1.815894230 | -0.046085519 |
| y | 1.688036952 | -1.500291753 | 0.187745199 |
| z | -4.030265150 | 4.002330511 | -0.027934639 |
| μ [Debye] | 0.496480750 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.36608762 | Eh |
| Dispersion correction | -0.0333786 | Eh |
| Final Single Point Energy | -1323.43166396 | Eh |
| CPCM Dielectric | -0.0137698 | Eh |
| Nuclear Repulsion | 3031.85857675 | Eh |
| Zero point vibrational energy | 0.44958435 | Eh |
| <S^2> | 2.1 | (expected value: 2) |
| Total enthalpy | -1322.95351157 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04456708 | Eh |
| Rotational entropy | 0.01708566 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08353691 | Eh |
| Final Gibbs free energy | -1323.03704847 | Eh |
Report data
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