GENERAL INFO
| Title: | Y_position,_OMe_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445963 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7NdO13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.403243 |
| C1 | C3 | 1.435146 |
| C1 | O54 | 1.335604 |
| C2 | H11 | 1.093286 |
| C2 | C4 | 1.408362 |
| C3 | C7 | 1.431898 |
| C3 | C5 | 1.422100 |
| C4 | N6 | 1.339455 |
| C4 | C19 | 1.511223 |
| C5 | N6 | 1.354839 |
| C5 | C10 | 1.448558 |
| N6 | Nd41 | 2.605072 |
| C7 | H12 | 1.096458 |
| C7 | C8 | 1.378630 |
| C8 | C9 | 1.431587 |
| C8 | H13 | 1.096429 |
| C9 | C14 | 1.434495 |
| C9 | C10 | 1.422280 |
| C10 | N15 | 1.353133 |
| C14 | O59 | 1.336598 |
| C14 | C17 | 1.402474 |
| N15 | Nd41 | 2.641476 |
| N15 | C16 | 1.338179 |
| C16 | C21 | 1.511463 |
| C16 | C17 | 1.410580 |
| C17 | H18 | 1.092219 |
| C19 | N23 | 1.340942 |
| C19 | O20 | 1.266619 |
| O20 | Nd41 | 2.516462 |
| C21 | O22 | 1.266883 |
| C21 | N24 | 1.343033 |
| O22 | Nd41 | 2.495174 |
| N23 | C29 | 1.461563 |
| N23 | C25 | 1.462186 |
| N24 | C33 | 1.462810 |
| N24 | C37 | 1.462183 |
| C25 | H26 | 1.107076 |
| C25 | H28 | 1.104743 |
| C25 | H27 | 1.100205 |
| C29 | H31 | 1.104082 |
| C29 | H32 | 1.107774 |
| C29 | H30 | 1.100277 |
| C33 | H35 | 1.107207 |
| C33 | H36 | 1.104353 |
| C33 | H34 | 1.100244 |
| C37 | H39 | 1.104323 |
| C37 | H40 | 1.100187 |
| C37 | H38 | 1.107728 |
| Nd41 | O44 | 2.590175 |
| Nd41 | O45 | 2.602501 |
| Nd41 | O52 | 2.618833 |
| Nd41 | O53 | 2.634407 |
| Nd41 | O48 | 2.600076 |
| Nd41 | O49 | 2.622589 |
| N42 | O44 | 1.280516 |
| N42 | O43 | 1.232566 |
| N42 | O45 | 1.278202 |
| N46 | O47 | 1.234126 |
| N46 | O48 | 1.279633 |
| N46 | O49 | 1.276051 |
| N50 | O52 | 1.278918 |
| N50 | O53 | 1.276304 |
| N50 | O51 | 1.235362 |
| O54 | C55 | 1.438727 |
| C55 | H56 | 1.106831 |
| C55 | H58 | 1.100084 |
| C55 | H57 | 1.106820 |
| O59 | C60 | 1.438272 |
| C60 | H61 | 1.106853 |
| C60 | H63 | 1.100143 |
| C60 | H62 | 1.107014 |
Solvation input
| CPCM Dielectric | -0.10228984Eh |
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 |
| Nd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2166.40429379 | Eh |
| Nuclear Repulsion | 5437.26037817 | Eh |
| Electronic Energy | -7603.66467196 | Eh |
| One Electron Energy | -13806.41124388 | Eh |
| Two Electron Energy | 6202.74657192 | Eh |
| Potential Energy | -4288.39326048 | Eh |
| Kinetic Energy | 2121.98896669 | Eh |
| Virial Ratio | 2.02093099 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.41193 | 15.33285 | -0.07908 |
| y | -167.33107 | 157.39537 | -9.93570 |
| z | -49.71504 | 47.28752 | -2.42751 |
| μ [Debye] | 25.99816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2166.40429379 | Eh |
| Dispersion correction | -0.09144182 | Eh |
| Final Single Point Energy | -2166.49573562 | Eh |
| CPCM Dielectric | -0.10228984 | Eh |
| Nuclear Repulsion | 5437.26037817 | Eh |
| Zero point vibrational energy | 0.43996908 | Eh |
| Total enthalpy | -2166.01204641 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07417398 | Eh |
| Rotational entropy | 0.018002 | Eh |
| Translational entropy | 0.02165259 | Eh |
| Final entropy | 0.11382858 | Eh |
| Final Gibbs free energy | -2166.12587499 | Eh |
Report data
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