GENERAL INFO
| Title: | Int-2_dash3_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479903 |
| 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 | 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 | -0.01462918198557Eh |
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 | -1323.29365885110246 | Eh |
| Nuclear Repulsion | 3031.55856996912871 | Eh |
| Electronic Energy | -4354.83756475626615 | Eh |
| One Electron Energy | -7830.30410375647807 | Eh |
| Two Electron Energy | 3475.46653900021192 | Eh |
| Potential Energy | -2639.19817529538204 | Eh |
| Kinetic Energy | 1315.90451644427958 | Eh |
| Virial Ratio | 2.00561525727322 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.637980700 | -0.578573222 | 0.059407478 |
| y | 1.276650534 | -1.214849685 | 0.061800848 |
| z | -1.627323649 | 1.294793627 | -0.332530023 |
| μ [Debye] | 0.872858056 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.29365885 | Eh |
| Dispersion correction | -0.03378742 | Eh |
| Final Single Point Energy | -1323.41759616 | Eh |
| CPCM Dielectric | -0.01462918 | Eh |
| Nuclear Repulsion | 3031.55856997 | Eh |
| Zero point vibrational energy | 0.44959839 | Eh |
| <S^2> | 2.055 | (expected value: 2) |
| Total enthalpy | -1322.93989738 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04333799 | Eh |
| Rotational entropy | 0.017041 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08226316 | Eh |
| Final Gibbs free energy | -1323.02216053 | Eh |
Report data
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