GENERAL INFO
| Title: | Int-2_dash2_T1_Opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479902 |
| 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 | C2 | 1.498623 |
| C1 | H32 | 1.093844 |
| C1 | H31 | 1.089993 |
| C1 | H33 | 1.089864 |
| C2 | N30 | 1.334349 |
| C2 | C3 | 1.398947 |
| C3 | C4 | 1.370614 |
| C3 | H34 | 1.083145 |
| C4 | C5 | 1.413465 |
| C4 | H35 | 1.084527 |
| C5 | C6 | 1.398355 |
| C5 | C29 | 1.415257 |
| C6 | C22 | 1.494703 |
| C6 | H55 | 1.085378 |
| H7 | C28 | 1.084362 |
| C8 | C9 | 1.484106 |
| C8 | H53 | 1.081951 |
| C8 | C39 | 1.484581 |
| C9 | H40 | 1.099969 |
| C9 | C10 | 1.531574 |
| C9 | C21 | 1.555002 |
| C10 | H41 | 1.091415 |
| C10 | H42 | 1.088468 |
| C10 | C11 | 1.532699 |
| C11 | C20 | 1.564149 |
| C11 | C16 | 1.532619 |
| C11 | C12 | 1.524505 |
| C12 | O13 | 1.330163 |
| C12 | O15 | 1.201993 |
| O13 | C14 | 1.427130 |
| C14 | H45 | 1.089618 |
| C14 | H44 | 1.089476 |
| C14 | H43 | 1.086338 |
| C16 | O19 | 1.202223 |
| C16 | O17 | 1.332075 |
| O17 | C18 | 1.429672 |
| C18 | H47 | 1.089669 |
| C18 | H48 | 1.086256 |
| C18 | H46 | 1.089486 |
| C20 | H49 | 1.089446 |
| C20 | C29 | 1.510275 |
| C20 | C21 | 1.550161 |
| C21 | H50 | 1.088177 |
| C21 | C22 | 1.556993 |
| C22 | C39 | 1.555298 |
| C22 | C23 | 1.534941 |
| C23 | C28 | 1.396216 |
| C23 | C24 | 1.390496 |
| C24 | C25 | 1.389990 |
| C24 | H51 | 1.082991 |
| C25 | H52 | 1.083788 |
| C25 | C26 | 1.383904 |
| C26 | C27 | 1.388931 |
| C26 | H38 | 1.083413 |
| C27 | C28 | 1.384015 |
| C27 | H37 | 1.083769 |
| C29 | N30 | 1.323946 |
| H36 | C39 | 1.093301 |
| C39 | H54 | 1.099142 |
Solvation input
| CPCM Dielectric | -0.01535779385176Eh |
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 | -1323.23608159385731 | Eh |
| Nuclear Repulsion | 3022.02365703987516 | Eh |
| Electronic Energy | -4345.24438582090897 | Eh |
| One Electron Energy | -7811.52731846437382 | Eh |
| Two Electron Energy | 3466.28293264346485 | Eh |
| Potential Energy | -2638.82399246373370 | Eh |
| Kinetic Energy | 1315.58791086987640 | Eh |
| Virial Ratio | 2.00581350030719 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.816414361 | -0.841800346 | -0.025385985 |
| y | 0.361399246 | -0.370913781 | -0.009514534 |
| z | 0.438836471 | -0.714315702 | -0.275479231 |
| μ [Debye] | 0.703595128 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.23608159 | Eh |
| Dispersion correction | -0.03433566 | Eh |
| Final Single Point Energy | -1323.44742213 | Eh |
| CPCM Dielectric | -0.01535779 | Eh |
| Nuclear Repulsion | 3022.02365704 | Eh |
| Zero point vibrational energy | 0.45085551 | Eh |
| <S^2> | 2.056 | (expected value: 2) |
| Total enthalpy | -1322.96892181 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04238591 | Eh |
| Rotational entropy | 0.01700638 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08127645 | Eh |
| Final Gibbs free energy | -1323.05019826 | Eh |
Report data
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