GENERAL INFO
| Title: | X_position,_OMe_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438790 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416336 |
| C1 | C2 | 1.390780 |
| C1 | H53 | 1.096837 |
| C2 | H11 | 1.095176 |
| C2 | C4 | 1.415242 |
| C3 | C5 | 1.426259 |
| C3 | C7 | 1.446159 |
| C4 | C17 | 1.509352 |
| C4 | N6 | 1.339627 |
| C5 | C10 | 1.447836 |
| C5 | N6 | 1.348903 |
| N6 | Sm39 | 2.594606 |
| C7 | C8 | 1.391434 |
| C7 | O59 | 1.361975 |
| C8 | C9 | 1.445435 |
| C8 | O54 | 1.362069 |
| C9 | C10 | 1.426234 |
| C9 | C12 | 1.416371 |
| C10 | N13 | 1.346573 |
| C12 | H52 | 1.096843 |
| C12 | C15 | 1.390645 |
| N13 | C14 | 1.338397 |
| N13 | Sm39 | 2.630487 |
| C14 | C19 | 1.509201 |
| C14 | C15 | 1.416847 |
| C15 | H16 | 1.094542 |
| C17 | O18 | 1.266958 |
| C17 | N21 | 1.340638 |
| O18 | Sm39 | 2.476292 |
| C19 | N22 | 1.341965 |
| C19 | O20 | 1.267391 |
| O20 | Sm39 | 2.456787 |
| N21 | C27 | 1.461510 |
| N21 | C23 | 1.461939 |
| N22 | C35 | 1.462158 |
| N22 | C31 | 1.462408 |
| C23 | H26 | 1.104701 |
| C23 | H25 | 1.100251 |
| C23 | H24 | 1.106965 |
| C27 | H28 | 1.100267 |
| C27 | H29 | 1.104136 |
| C27 | H30 | 1.107674 |
| C31 | H33 | 1.107049 |
| C31 | H34 | 1.104234 |
| C31 | H32 | 1.100504 |
| C35 | H36 | 1.107583 |
| C35 | H38 | 1.099949 |
| C35 | H37 | 1.104529 |
| Sm39 | O51 | 2.586477 |
| Sm39 | O50 | 2.592153 |
| Sm39 | O42 | 2.557227 |
| Sm39 | O43 | 2.568474 |
| Sm39 | O47 | 2.593983 |
| Sm39 | O46 | 2.563292 |
| N40 | O41 | 1.232111 |
| N40 | O42 | 1.280228 |
| N40 | O43 | 1.278407 |
| N44 | O45 | 1.233184 |
| N44 | O47 | 1.276367 |
| N44 | O46 | 1.280077 |
| N48 | O49 | 1.234267 |
| N48 | O50 | 1.278186 |
| N48 | O51 | 1.277848 |
| O54 | C55 | 1.443574 |
| C55 | H57 | 1.107641 |
| C55 | H58 | 1.107308 |
| C55 | H56 | 1.102221 |
| O59 | C60 | 1.443741 |
| C60 | H61 | 1.107591 |
| C60 | H63 | 1.107331 |
| C60 | H62 | 1.102160 |
Solvation input
| CPCM Dielectric | -0.09858331Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Sm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2167.59422187 | Eh |
| Nuclear Repulsion | 5467.80645934 | Eh |
| Electronic Energy | -7635.40068121 | Eh |
| One Electron Energy | -13868.30901441 | Eh |
| Two Electron Energy | 6232.90833320 | Eh |
| Potential Energy | -4290.22889084 | Eh |
| Kinetic Energy | 2122.63466897 | Eh |
| Virial Ratio | 2.02118101 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -135.39170 | 128.90782 | -6.48388 |
| y | -151.57305 | 144.50057 | -7.07248 |
| z | 0.29720 | 0.33209 | 0.62929 |
| μ [Debye] | 24.44050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2167.59422187 | Eh |
| Dispersion correction | -0.09265691 | Eh |
| Final Single Point Energy | -2167.68687878 | Eh |
| CPCM Dielectric | -0.09858331 | Eh |
| Nuclear Repulsion | 5467.80645934 | Eh |
| Zero point vibrational energy | 0.43851708 | Eh |
| Total enthalpy | -2167.20417549 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07520926 | Eh |
| Rotational entropy | 0.01799061 | Eh |
| Translational entropy | 0.02166478 | Eh |
| Final entropy | 0.11486464 | Eh |
| Final Gibbs free energy | -2167.31904013 | Eh |
Report data
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