GENERAL INFO
| Title: | Int-2_dash3_T1_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479936 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H32 | 1.092541 |
| C1 | H33 | 1.090903 |
| C1 | C2 | 1.498897 |
| C1 | H31 | 1.089589 |
| C2 | N30 | 1.336495 |
| C2 | C3 | 1.397311 |
| C3 | C4 | 1.372173 |
| C3 | H34 | 1.083054 |
| C4 | C5 | 1.412161 |
| C4 | H35 | 1.084517 |
| C5 | C29 | 1.417558 |
| C5 | C6 | 1.400713 |
| C6 | H38 | 1.085074 |
| C6 | C22 | 1.483279 |
| H7 | C28 | 1.084429 |
| C8 | C9 | 1.544701 |
| C8 | H53 | 1.090492 |
| C8 | C52 | 1.467659 |
| C8 | C22 | 1.607258 |
| C9 | C21 | 1.543809 |
| C9 | H40 | 1.091302 |
| C9 | C10 | 1.524834 |
| C10 | H41 | 1.091194 |
| C10 | H42 | 1.088636 |
| C10 | C11 | 1.535735 |
| C11 | C20 | 1.566556 |
| C11 | C16 | 1.531096 |
| C11 | C12 | 1.522157 |
| C12 | O13 | 1.329119 |
| C12 | O15 | 1.202496 |
| O13 | C14 | 1.428426 |
| C14 | H43 | 1.086175 |
| C14 | H44 | 1.089286 |
| C14 | H45 | 1.089581 |
| C16 | O19 | 1.202234 |
| C16 | O17 | 1.331922 |
| O17 | C18 | 1.429820 |
| C18 | H46 | 1.089455 |
| C18 | H48 | 1.086325 |
| C18 | H47 | 1.089612 |
| C20 | C29 | 1.508476 |
| C20 | H49 | 1.088171 |
| C20 | C21 | 1.541533 |
| C21 | H50 | 1.087342 |
| C21 | C22 | 1.560158 |
| C22 | C23 | 1.522637 |
| C23 | C28 | 1.396510 |
| C23 | C24 | 1.391760 |
| C24 | H51 | 1.083047 |
| C24 | C25 | 1.389290 |
| C25 | C26 | 1.384335 |
| C25 | H37 | 1.083774 |
| C26 | H39 | 1.083411 |
| C26 | C27 | 1.388637 |
| C27 | C28 | 1.384369 |
| C27 | H36 | 1.083731 |
| C29 | N30 | 1.323225 |
| C52 | H54 | 1.082533 |
| C52 | H55 | 1.082711 |
Solvation input
| CPCM Dielectric | -0.01385217229729Eh |
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 | -1323.46371461630451 | Eh |
| Nuclear Repulsion | 3059.21592758367342 | Eh |
| Electronic Energy | -4382.66579671641193 | Eh |
| One Electron Energy | -7885.66262215205006 | Eh |
| Two Electron Energy | 3502.99682543563767 | Eh |
| Potential Energy | -2641.12154194558798 | Eh |
| Kinetic Energy | 1317.65782732928346 | Eh |
| Virial Ratio | 2.00440621773468 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.637980700 | -0.586540460 | 0.051440241 |
| y | 1.276650534 | -1.209954431 | 0.066696102 |
| z | -1.627323649 | 1.288393337 | -0.338930313 |
| μ [Debye] | 0.887696251 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.46371462 | Eh |
| Dispersion correction | -0.03378742 | Eh |
| Final Single Point Energy | -1323.49750204 | Eh |
| CPCM Dielectric | -0.01385217 | Eh |
| Nuclear Repulsion | 3059.21592758 | Eh |
| <S^2> | 2.055 | (expected value: 2) |
Report data
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