GENERAL INFO
| Title: | X_position,_OMe_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446038 |
| 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 | C3 | 1.416304 |
| C1 | C2 | 1.390502 |
| C1 | H53 | 1.096837 |
| C2 | C4 | 1.415072 |
| C2 | H11 | 1.095367 |
| C3 | C5 | 1.426849 |
| C3 | C7 | 1.445925 |
| C4 | C17 | 1.509425 |
| C4 | N6 | 1.339651 |
| C5 | C10 | 1.448617 |
| C5 | N6 | 1.349267 |
| N6 | Nd39 | 2.630230 |
| C7 | C8 | 1.391112 |
| C7 | O59 | 1.362013 |
| C8 | C9 | 1.445227 |
| C8 | O54 | 1.362154 |
| C9 | C10 | 1.426826 |
| C9 | C12 | 1.416308 |
| C10 | N13 | 1.347215 |
| C12 | C15 | 1.390303 |
| C12 | H52 | 1.096838 |
| N13 | C14 | 1.338560 |
| N13 | Nd39 | 2.664652 |
| C14 | C15 | 1.416715 |
| C14 | C19 | 1.509409 |
| C15 | H16 | 1.094658 |
| C17 | O18 | 1.266730 |
| C17 | N21 | 1.340716 |
| O18 | Nd39 | 2.507245 |
| C19 | N22 | 1.342160 |
| C19 | O20 | 1.267235 |
| O20 | Nd39 | 2.485735 |
| N21 | C27 | 1.461403 |
| N21 | C23 | 1.461770 |
| N22 | C35 | 1.462127 |
| N22 | C31 | 1.462413 |
| C23 | H26 | 1.104759 |
| C23 | H25 | 1.100218 |
| C23 | H24 | 1.106950 |
| C27 | H28 | 1.100263 |
| C27 | H29 | 1.104179 |
| C27 | H30 | 1.107686 |
| C31 | H34 | 1.104363 |
| C31 | H32 | 1.100417 |
| C31 | H33 | 1.107002 |
| C35 | H36 | 1.107612 |
| C35 | H38 | 1.100014 |
| C35 | H37 | 1.104494 |
| Nd39 | O51 | 2.619128 |
| Nd39 | O50 | 2.616573 |
| Nd39 | O42 | 2.587480 |
| Nd39 | O43 | 2.597912 |
| Nd39 | O47 | 2.616625 |
| Nd39 | O46 | 2.591477 |
| N40 | O42 | 1.280499 |
| N40 | O41 | 1.232157 |
| N40 | O43 | 1.278652 |
| N44 | O45 | 1.233117 |
| N44 | O47 | 1.276855 |
| N44 | O46 | 1.280175 |
| N48 | O49 | 1.234320 |
| N48 | O50 | 1.278783 |
| N48 | O51 | 1.277601 |
| O54 | C55 | 1.443516 |
| C55 | H57 | 1.107651 |
| C55 | H58 | 1.107298 |
| C55 | H56 | 1.102224 |
| O59 | C60 | 1.443695 |
| C60 | H61 | 1.107594 |
| C60 | H63 | 1.107319 |
| C60 | H62 | 1.102161 |
Solvation input
| CPCM Dielectric | -0.09847089Eh |
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 | -2166.37519107 | Eh |
| Nuclear Repulsion | 5444.98104311 | Eh |
| Electronic Energy | -7611.35623418 | Eh |
| One Electron Energy | -13820.55866586 | Eh |
| Two Electron Energy | 6209.20243168 | Eh |
| Potential Energy | -4288.32873155 | Eh |
| Kinetic Energy | 2121.95354048 | Eh |
| Virial Ratio | 2.02093432 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -135.28714 | 128.52992 | -6.75722 |
| y | -146.85418 | 139.78201 | -7.07216 |
| z | 0.44298 | 0.20412 | 0.64710 |
| μ [Debye] | 24.91666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2166.37519107 | Eh |
| Dispersion correction | -0.09238618 | Eh |
| Final Single Point Energy | -2166.46757726 | Eh |
| CPCM Dielectric | -0.09847089 | Eh |
| Nuclear Repulsion | 5444.98104311 | Eh |
| Zero point vibrational energy | 0.43826255 | Eh |
| Total enthalpy | -2165.98499797 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07556224 | Eh |
| Rotational entropy | 0.0180028 | Eh |
| Translational entropy | 0.02165259 | Eh |
| Final entropy | 0.11521762 | Eh |
| Final Gibbs free energy | -2166.10021559 | Eh |
Report data
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