GENERAL INFO
| Title: | TS-Int-2_dash2_T1_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479943 |
| 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 | H31 | 1.089636 |
| C1 | H33 | 1.091006 |
| C1 | C2 | 1.497954 |
| C1 | H32 | 1.093355 |
| C2 | N30 | 1.335896 |
| C2 | C3 | 1.398414 |
| C3 | C4 | 1.370893 |
| C3 | H34 | 1.083094 |
| C4 | C5 | 1.414596 |
| C4 | H35 | 1.084462 |
| C5 | C29 | 1.421020 |
| C5 | C6 | 1.397051 |
| C6 | C22 | 1.474686 |
| C6 | H36 | 1.083783 |
| H7 | C28 | 1.083377 |
| C8 | C9 | 1.491042 |
| C8 | H55 | 1.084745 |
| C8 | C39 | 1.369138 |
| C9 | H40 | 1.095043 |
| C9 | C10 | 1.526201 |
| C9 | C21 | 1.582447 |
| C10 | H41 | 1.092196 |
| C10 | H42 | 1.088292 |
| C10 | C11 | 1.532646 |
| C11 | C20 | 1.556321 |
| C11 | C16 | 1.533649 |
| C11 | C12 | 1.526994 |
| C12 | O13 | 1.330952 |
| C12 | O15 | 1.201641 |
| O13 | C14 | 1.426699 |
| C14 | H44 | 1.089810 |
| C14 | H43 | 1.086381 |
| C14 | H45 | 1.089632 |
| C16 | O19 | 1.202286 |
| C16 | O17 | 1.331827 |
| O17 | C18 | 1.429915 |
| C18 | H47 | 1.089688 |
| C18 | H48 | 1.086176 |
| C18 | H46 | 1.089395 |
| C20 | H49 | 1.090868 |
| C20 | C21 | 1.550449 |
| C20 | C29 | 1.514415 |
| C21 | C22 | 1.513788 |
| C21 | H50 | 1.085646 |
| C22 | C23 | 1.465670 |
| C23 | C28 | 1.405000 |
| C23 | C24 | 1.403210 |
| C24 | H51 | 1.082984 |
| C24 | C25 | 1.384737 |
| C25 | C26 | 1.387661 |
| C25 | H52 | 1.083883 |
| C26 | C27 | 1.389790 |
| C26 | H53 | 1.083218 |
| C27 | C28 | 1.382444 |
| C27 | H54 | 1.083802 |
| C29 | N30 | 1.320527 |
| H37 | C39 | 1.085025 |
| H38 | C39 | 1.085213 |
Solvation input
| CPCM Dielectric | -0.01341991575655Eh |
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 | -1323.44934794223855 | Eh |
| Nuclear Repulsion | 3052.38191402941720 | Eh |
| Electronic Energy | -4375.81784650519967 | Eh |
| One Electron Energy | -7871.95767522908409 | Eh |
| Two Electron Energy | 3496.13982872388442 | Eh |
| Potential Energy | -2641.10882256688637 | Eh |
| Kinetic Energy | 1317.65947462464783 | Eh |
| Virial Ratio | 2.00439405888175 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.717915913 | -0.831167754 | -0.113251841 |
| y | 0.647786814 | -0.482662653 | 0.165124161 |
| z | -0.607396062 | 0.485413148 | -0.121982913 |
| μ [Debye] | 0.595951627 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.44934794 | Eh |
| Dispersion correction | -0.03433808 | Eh |
| Final Single Point Energy | -1323.48368602 | Eh |
| CPCM Dielectric | -0.01341992 | Eh |
| Nuclear Repulsion | 3052.38191403 | Eh |
| <S^2> | 2.103 | (expected value: 2) |
Report data
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