GENERAL INFO
| Title: | 4b_S0_Conf2_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479894 |
| 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 | H32 | 1.091236 |
| C1 | C2 | 1.499506 |
| C1 | H31 | 1.089432 |
| C1 | H33 | 1.092247 |
| C2 | N30 | 1.334797 |
| C2 | C3 | 1.388288 |
| C3 | C4 | 1.382940 |
| C3 | H34 | 1.082745 |
| C4 | C5 | 1.388565 |
| C4 | H35 | 1.084779 |
| C5 | C6 | 1.457880 |
| C5 | C29 | 1.399438 |
| C6 | C22 | 1.336653 |
| C6 | H36 | 1.084519 |
| H7 | C28 | 1.082496 |
| C8 | C9 | 1.498562 |
| C8 | H55 | 1.088225 |
| C8 | C39 | 1.324428 |
| C9 | C21 | 1.573893 |
| C9 | H40 | 1.092189 |
| C9 | C10 | 1.544199 |
| C10 | C11 | 1.533379 |
| C10 | H41 | 1.091481 |
| C10 | H42 | 1.087988 |
| C11 | C12 | 1.529645 |
| C11 | C16 | 1.535032 |
| C11 | C20 | 1.542125 |
| C12 | O15 | 1.200967 |
| C12 | O13 | 1.332764 |
| O13 | C14 | 1.426497 |
| C14 | H45 | 1.089794 |
| C14 | H44 | 1.090163 |
| C14 | H43 | 1.086458 |
| C16 | O19 | 1.202338 |
| C16 | O17 | 1.331106 |
| O17 | C18 | 1.429916 |
| C18 | H47 | 1.089475 |
| C18 | H46 | 1.089581 |
| C18 | H48 | 1.086233 |
| C20 | H49 | 1.093291 |
| C20 | C29 | 1.514575 |
| C20 | C21 | 1.538658 |
| C21 | H50 | 1.089217 |
| C21 | C22 | 1.508797 |
| C22 | C23 | 1.480425 |
| C23 | C24 | 1.397037 |
| C23 | C28 | 1.395399 |
| C24 | C25 | 1.384482 |
| C24 | H51 | 1.083329 |
| C25 | C26 | 1.388011 |
| C25 | H52 | 1.083688 |
| C26 | C27 | 1.386343 |
| C26 | H53 | 1.083402 |
| C27 | C28 | 1.386596 |
| C27 | H54 | 1.083608 |
| C29 | N30 | 1.322428 |
| H37 | C39 | 1.083400 |
| H38 | C39 | 1.085668 |
Solvation input
| CPCM Dielectric | -0.01492479251696Eh |
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 | -1323.43752093785770 | Eh |
| Nuclear Repulsion | 2995.17520399490650 | Eh |
| Electronic Energy | -4318.59777973523342 | Eh |
| One Electron Energy | -7757.73213329624105 | Eh |
| Two Electron Energy | 3439.13435356100717 | Eh |
| Potential Energy | -2639.76800523698876 | Eh |
| Kinetic Energy | 1316.33048429913106 | Eh |
| Virial Ratio | 2.00539912789645 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.495671864 | -0.767291782 | -0.271619918 |
| y | 0.489979653 | -0.264117484 | 0.225862169 |
| z | -4.726056016 | 4.973370909 | 0.247314893 |
| μ [Debye] | 1.096089068 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.43752094 | Eh |
| Dispersion correction | -0.03345395 | Eh |
| Final Single Point Energy | -1323.51306855 | Eh |
| CPCM Dielectric | -0.01492479 | Eh |
| Nuclear Repulsion | 2995.17520399 | Eh |
| Zero point vibrational energy | 0.4533799 | Eh |
| <S^2> | -0 | (expected value: 0) |
| Total enthalpy | -1323.03150619 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04354746 | Eh |
| Rotational entropy | 0.01708595 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08148027 | Eh |
| Final Gibbs free energy | -1323.11298647 | Eh |
Report data
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