GENERAL INFO
| Title: | X_position,_Me_group,_Nd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446023 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7NdO11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391286 |
| C1 | H53 | 1.095980 |
| C1 | C3 | 1.419472 |
| C2 | H11 | 1.095438 |
| C2 | C4 | 1.412332 |
| C3 | C7 | 1.455019 |
| C3 | C5 | 1.426150 |
| C4 | C17 | 1.508216 |
| C4 | N6 | 1.339675 |
| C5 | C10 | 1.446716 |
| C5 | N6 | 1.350196 |
| N6 | Nd39 | 2.631473 |
| C7 | C8 | 1.393733 |
| C7 | C58 | 1.504884 |
| C8 | C54 | 1.504872 |
| C8 | C9 | 1.454444 |
| C9 | C12 | 1.419576 |
| C9 | C10 | 1.425995 |
| C10 | N13 | 1.348129 |
| C12 | H52 | 1.095964 |
| C12 | C15 | 1.391061 |
| N13 | Nd39 | 2.659584 |
| N13 | C14 | 1.338269 |
| C14 | C19 | 1.508262 |
| C14 | C15 | 1.413754 |
| C15 | H16 | 1.094874 |
| C17 | O18 | 1.267189 |
| C17 | N21 | 1.340811 |
| O18 | Nd39 | 2.504758 |
| C19 | O20 | 1.267422 |
| C19 | N22 | 1.342312 |
| O20 | Nd39 | 2.489196 |
| N21 | C27 | 1.461664 |
| N21 | C23 | 1.462015 |
| N22 | C31 | 1.462388 |
| N22 | C35 | 1.462134 |
| C23 | H24 | 1.106926 |
| C23 | H25 | 1.100256 |
| C23 | H26 | 1.104741 |
| C27 | H29 | 1.103967 |
| C27 | H28 | 1.100377 |
| C27 | H30 | 1.107786 |
| C31 | H33 | 1.107029 |
| C31 | H34 | 1.104530 |
| C31 | H32 | 1.100307 |
| C35 | H37 | 1.104273 |
| C35 | H36 | 1.107693 |
| C35 | H38 | 1.100158 |
| Nd39 | O46 | 2.591909 |
| Nd39 | O51 | 2.632473 |
| Nd39 | O50 | 2.614413 |
| Nd39 | O42 | 2.586501 |
| Nd39 | O43 | 2.597105 |
| Nd39 | O47 | 2.617146 |
| N40 | O41 | 1.232024 |
| N40 | O42 | 1.280699 |
| N40 | O43 | 1.278778 |
| N44 | O45 | 1.233101 |
| N44 | O47 | 1.276752 |
| N44 | O46 | 1.280452 |
| N48 | O49 | 1.234772 |
| N48 | O50 | 1.279269 |
| N48 | O51 | 1.276564 |
| C54 | H56 | 1.108474 |
| C54 | H57 | 1.107892 |
| C54 | H55 | 1.098624 |
| C58 | H59 | 1.108483 |
| C58 | H61 | 1.107881 |
| C58 | H60 | 1.098609 |
Solvation input
| CPCM Dielectric | -0.09592351Eh |
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 | -2016.21503136 | Eh |
| Nuclear Repulsion | 5004.76273409 | Eh |
| Electronic Energy | -7020.97776544 | Eh |
| One Electron Energy | -12735.81474487 | Eh |
| Two Electron Energy | 5714.83697943 | Eh |
| Potential Energy | -3989.16475728 | Eh |
| Kinetic Energy | 1972.94972593 | Eh |
| Virial Ratio | 2.02192925 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -124.04633 | 117.01275 | -7.03358 |
| y | -115.51474 | 107.79204 | -7.72270 |
| z | 1.03712 | -0.55031 | 0.48681 |
| μ [Debye] | 26.57952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2016.21503136 | Eh |
| Dispersion correction | -0.09018185 | Eh |
| Final Single Point Energy | -2016.30521321 | Eh |
| CPCM Dielectric | -0.09592351 | Eh |
| Nuclear Repulsion | 5004.76273409 | Eh |
| Zero point vibrational energy | 0.43038 | Eh |
| Total enthalpy | -2015.83320896 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07016167 | Eh |
| Rotational entropy | 0.01781889 | Eh |
| Translational entropy | 0.02158753 | Eh |
| Final entropy | 0.10956808 | Eh |
| Final Gibbs free energy | -2015.94277705 | Eh |
Report data
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