GENERAL INFO
| Title: | IIav_T1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480264 |
| 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 | 1.224605 |
| C2 | C3 | 1.433553 |
| C2 | N14 | 1.420563 |
| C3 | C4 | 1.493456 |
| C3 | C13 | 1.489905 |
| C4 | H19 | 1.092011 |
| C4 | H20 | 1.095153 |
| C4 | C5 | 1.536596 |
| C5 | H22 | 1.095705 |
| C5 | H21 | 1.093112 |
| C5 | C6 | 1.498171 |
| C6 | C7 | 1.415773 |
| C6 | C13 | 1.497772 |
| C7 | C12 | 1.415739 |
| C7 | C8 | 1.415877 |
| C8 | H23 | 1.082977 |
| C8 | C9 | 1.382174 |
| C9 | C10 | 1.394253 |
| C9 | H24 | 1.083082 |
| C10 | C11 | 1.394402 |
| C10 | H25 | 1.082197 |
| C11 | H26 | 1.083106 |
| C11 | C12 | 1.382064 |
| C12 | H27 | 1.082902 |
| C13 | H29 | 1.098158 |
| C13 | H28 | 1.098060 |
| N14 | C15 | 1.363358 |
| N14 | N18 | 1.349748 |
| C15 | H30 | 1.075867 |
| C15 | C16 | 1.364921 |
| C16 | C17 | 1.416136 |
| C16 | H31 | 1.076189 |
| C17 | H32 | 1.079211 |
| C17 | N18 | 1.315529 |
Solvation input
| CPCM Dielectric | -0.01599749100276Eh |
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 | -764.70245894387824 | Eh |
| Nuclear Repulsion | 1190.79436820291812 | Eh |
| Electronic Energy | -1955.48083342191626 | Eh |
| One Electron Energy | -3398.58813504023283 | Eh |
| Two Electron Energy | 1443.10730161831657 | Eh |
| Potential Energy | -1526.24744068052314 | Eh |
| Kinetic Energy | 761.54498173664501 | Eh |
| Virial Ratio | 2.00414614669252 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.940792795 | 8.674031880 | -0.266760915 |
| y | -0.830758874 | 0.618505825 | -0.212253048 |
| z | -0.399453821 | 0.002022480 | -0.397431341 |
| μ [Debye] | 1.330903523 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -764.70245894 | Eh |
| Dispersion correction | -0.00160474 | Eh |
| Final Single Point Energy | -764.70406368 | Eh |
| CPCM Dielectric | -0.01599749 | Eh |
| Nuclear Repulsion | 1190.7943682 | Eh |
| <S^2> | 2.033 | (expected value: 2) |
Report data
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