GENERAL INFO
| Title: | 4b_S0_Conf1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479893 |
| 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 | 1.091265 |
| C1 | C2 | 1.499530 |
| C1 | H31 | 1.089433 |
| C1 | H33 | 1.092215 |
| C2 | N30 | 1.335052 |
| C2 | C3 | 1.388011 |
| C3 | C4 | 1.383179 |
| C3 | H34 | 1.082750 |
| C4 | C5 | 1.388033 |
| C4 | H35 | 1.084763 |
| C5 | C6 | 1.457521 |
| C5 | C29 | 1.399010 |
| C6 | C22 | 1.336573 |
| C6 | H36 | 1.084472 |
| C7 | H38 | 1.083426 |
| C7 | C8 | 1.324746 |
| C7 | H37 | 1.083561 |
| C8 | H39 | 1.087659 |
| C8 | C9 | 1.503855 |
| C9 | H40 | 1.094826 |
| C9 | C21 | 1.577723 |
| C9 | C10 | 1.536846 |
| C10 | H42 | 1.087933 |
| C10 | C11 | 1.532753 |
| C10 | H41 | 1.089355 |
| C11 | C12 | 1.529689 |
| C11 | C16 | 1.534875 |
| C11 | C20 | 1.541406 |
| C12 | O15 | 1.201071 |
| C12 | O13 | 1.332697 |
| O13 | C14 | 1.426606 |
| C14 | H43 | 1.086481 |
| C14 | H45 | 1.089792 |
| C14 | H44 | 1.090221 |
| C16 | O19 | 1.202445 |
| C16 | O17 | 1.331170 |
| O17 | C18 | 1.429832 |
| C18 | H47 | 1.089535 |
| C18 | H46 | 1.089556 |
| C18 | H48 | 1.086244 |
| C20 | H49 | 1.093196 |
| C20 | C29 | 1.514695 |
| C20 | C21 | 1.537791 |
| C21 | C22 | 1.508518 |
| C21 | H50 | 1.088883 |
| C22 | C23 | 1.480533 |
| C23 | C24 | 1.397377 |
| C23 | C28 | 1.395821 |
| C24 | C25 | 1.384090 |
| C24 | H51 | 1.083181 |
| C25 | C26 | 1.388374 |
| C25 | H52 | 1.083646 |
| C26 | H53 | 1.083357 |
| C26 | C27 | 1.385921 |
| C27 | C28 | 1.386914 |
| C27 | H54 | 1.083580 |
| C28 | H55 | 1.083179 |
| C29 | N30 | 1.322128 |
Solvation input
| CPCM Dielectric | -0.01397879486231Eh |
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 | -1323.47751887662457 | Eh |
| Nuclear Repulsion | 3031.96946471183946 | Eh |
| Electronic Energy | -4355.43302122672048 | Eh |
| One Electron Energy | -7831.26168167366995 | Eh |
| Two Electron Energy | 3475.82866044694947 | Eh |
| Potential Energy | -2641.24246709871295 | Eh |
| Kinetic Energy | 1317.76494822208861 | Eh |
| Virial Ratio | 2.00433504523113 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.243661227 | -1.626904609 | -0.383243381 |
| y | 2.010478354 | -1.885424946 | 0.125053408 |
| z | -4.829150472 | 5.069237780 | 0.240087308 |
| μ [Debye] | 1.192630907 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.47751888 | Eh |
| Dispersion correction | -0.03353841 | Eh |
| Final Single Point Energy | -1323.51108668 | Eh |
| CPCM Dielectric | -0.01397879 | Eh |
| Nuclear Repulsion | 3031.96946471 | Eh |
| Zero point vibrational energy | 0.4535721 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1323.02932581 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04369585 | Eh |
| Rotational entropy | 0.01707564 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08161836 | Eh |
| Final Gibbs free energy | -1323.11094417 | Eh |
Report data
This HTML file
