GENERAL INFO
| Title: | TS-Int-1_T1_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479940 |
| 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 | 1.089503 |
| C1 | H33 | 1.090690 |
| C1 | C2 | 1.500164 |
| C1 | H32 | 1.092396 |
| C2 | N30 | 1.329699 |
| C2 | C3 | 1.390557 |
| C3 | C4 | 1.380259 |
| C3 | H34 | 1.082847 |
| C4 | C5 | 1.389045 |
| C4 | H35 | 1.085273 |
| C5 | C29 | 1.393000 |
| C5 | C6 | 1.516036 |
| C6 | C7 | 1.566714 |
| C6 | H36 | 1.088055 |
| C6 | C22 | 1.508333 |
| C7 | H37 | 1.093293 |
| C7 | H38 | 1.090101 |
| C7 | C8 | 1.500110 |
| C8 | C9 | 1.358026 |
| C8 | H39 | 1.084585 |
| C9 | H40 | 1.087405 |
| C9 | C10 | 1.504767 |
| C10 | H41 | 1.089795 |
| C10 | H42 | 1.090745 |
| C10 | C11 | 1.532399 |
| C11 | C20 | 1.561563 |
| C11 | C16 | 1.532569 |
| C11 | C12 | 1.530789 |
| C12 | O15 | 1.201556 |
| C12 | O13 | 1.329421 |
| O13 | C14 | 1.428148 |
| C14 | H44 | 1.089738 |
| C14 | H43 | 1.086231 |
| C14 | H45 | 1.089487 |
| C16 | O19 | 1.201769 |
| C16 | O17 | 1.332030 |
| O17 | C18 | 1.430395 |
| C18 | H46 | 1.089506 |
| C18 | H48 | 1.086153 |
| C18 | H47 | 1.089447 |
| C20 | H49 | 1.094090 |
| C20 | C21 | 1.498348 |
| C20 | C29 | 1.515027 |
| C21 | C22 | 1.480112 |
| C21 | H50 | 1.078746 |
| C22 | C23 | 1.408507 |
| C23 | C24 | 1.424121 |
| C23 | C28 | 1.423959 |
| C24 | C25 | 1.376489 |
| C24 | H51 | 1.082041 |
| C25 | C26 | 1.394837 |
| C25 | H52 | 1.083974 |
| C26 | C27 | 1.393109 |
| C26 | H53 | 1.082927 |
| C27 | H54 | 1.083948 |
| C27 | C28 | 1.377866 |
| C28 | H55 | 1.082081 |
| C29 | N30 | 1.331666 |
Solvation input
| CPCM Dielectric | -0.01347935372099Eh |
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 | -1323.44866257903709 | Eh |
| Nuclear Repulsion | 3051.72034207050137 | Eh |
| Electronic Energy | -4375.15553154615009 | Eh |
| One Electron Energy | -7870.57896383973457 | Eh |
| Two Electron Energy | 3495.42343229358494 | Eh |
| Potential Energy | -2641.10542658974373 | Eh |
| Kinetic Energy | 1317.65676401070687 | Eh |
| Virial Ratio | 2.00439560493030 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.323485621 | -0.333970811 | -0.010485190 |
| y | 2.576922524 | -2.270645756 | 0.306276769 |
| z | -1.497969407 | 1.127516025 | -0.370453382 |
| μ [Debye] | 1.222050130 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.44866258 | Eh |
| Dispersion correction | -0.03426649 | Eh |
| Final Single Point Energy | -1323.48292906 | Eh |
| CPCM Dielectric | -0.01347935 | Eh |
| Nuclear Repulsion | 3051.72034207 | Eh |
| <S^2> | 2.084 | (expected value: 2) |
Report data
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