GENERAL INFO
| Title: | TS-IVav_T1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480240 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.235602 |
| C2 | N3 | 1.422591 |
| C2 | C8 | 1.424849 |
| N3 | C4 | 1.360356 |
| N3 | N7 | 1.347783 |
| C4 | H19 | 1.075767 |
| C4 | C5 | 1.368375 |
| C5 | C6 | 1.413064 |
| C5 | H20 | 1.076215 |
| C6 | H21 | 1.079201 |
| C6 | N7 | 1.318688 |
| C8 | C11 | 1.464892 |
| C8 | C9 | 1.493230 |
| C9 | H23 | 1.093400 |
| C9 | H22 | 1.090695 |
| C9 | C10 | 1.547436 |
| C10 | H24 | 1.088620 |
| C10 | C12 | 1.526358 |
| C10 | H25 | 1.089790 |
| C11 | C12 | 1.481547 |
| C11 | H26 | 1.077087 |
| C12 | H27 | 1.085509 |
| C12 | C13 | 1.505160 |
| C13 | C18 | 1.426549 |
| C13 | C14 | 1.423223 |
| C14 | C15 | 1.383249 |
| C14 | H28 | 1.081467 |
| C15 | H29 | 1.082936 |
| C15 | C16 | 1.391753 |
| C16 | H30 | 1.081792 |
| C16 | C17 | 1.403873 |
| C17 | C18 | 1.371840 |
| C17 | H31 | 1.082858 |
| C18 | H32 | 1.083925 |
Solvation input
| CPCM Dielectric | -0.01965370786556Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -764.65178244481945 | Eh |
| Nuclear Repulsion | 1247.84555054002021 | Eh |
| Electronic Energy | -2012.47768495176410 | Eh |
| One Electron Energy | -3512.96718001106956 | Eh |
| Two Electron Energy | 1500.48949505930545 | Eh |
| Potential Energy | -1526.13151007634406 | Eh |
| Kinetic Energy | 761.47972763152450 | Eh |
| Virial Ratio | 2.00416564577912 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.064831877 | 5.336199462 | -0.728632416 |
| y | -2.476505607 | 1.661125807 | -0.815379800 |
| z | -4.617205176 | 3.615205118 | -1.002000057 |
| μ [Debye] | 3.769884505 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.65178244 | Eh |
| Dispersion correction | -0.0017931 | Eh |
| Final Single Point Energy | -764.65357554 | Eh |
| CPCM Dielectric | -0.01965371 | Eh |
| Nuclear Repulsion | 1247.84555054 | Eh |
| <S^2> | 2.028 | (expected value: 2) |
Report data
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