GENERAL INFO
| Title: | X_position,_Me_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438753 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391599 |
| C1 | H53 | 1.096000 |
| C1 | C3 | 1.419450 |
| C2 | H11 | 1.095213 |
| C2 | C4 | 1.412519 |
| C3 | C7 | 1.455145 |
| C3 | C5 | 1.425559 |
| C4 | C17 | 1.508453 |
| C4 | N6 | 1.339702 |
| C5 | C10 | 1.446206 |
| C5 | N6 | 1.349693 |
| N6 | Sm39 | 2.587390 |
| C7 | C8 | 1.393914 |
| C7 | C58 | 1.504768 |
| C8 | C9 | 1.454545 |
| C8 | C54 | 1.504773 |
| C9 | C12 | 1.419466 |
| C9 | C10 | 1.425431 |
| C10 | N13 | 1.347657 |
| C12 | H52 | 1.095985 |
| C12 | C15 | 1.391358 |
| N13 | C14 | 1.338427 |
| N13 | Sm39 | 2.620285 |
| C14 | C19 | 1.508455 |
| C14 | C15 | 1.414157 |
| C15 | H16 | 1.094550 |
| C17 | N21 | 1.340957 |
| C17 | O18 | 1.267424 |
| O18 | Sm39 | 2.476028 |
| C19 | O20 | 1.267766 |
| C19 | N22 | 1.342355 |
| O20 | Sm39 | 2.456290 |
| N21 | C27 | 1.461553 |
| N21 | C23 | 1.462117 |
| N22 | C31 | 1.462400 |
| N22 | C35 | 1.462392 |
| C23 | H24 | 1.106961 |
| C23 | H26 | 1.104687 |
| C23 | H25 | 1.100241 |
| C27 | H29 | 1.104021 |
| C27 | H28 | 1.100300 |
| C27 | H30 | 1.107806 |
| C31 | H33 | 1.107035 |
| C31 | H34 | 1.104420 |
| C31 | H32 | 1.100364 |
| C35 | H37 | 1.104209 |
| C35 | H36 | 1.107687 |
| C35 | H38 | 1.100185 |
| Sm39 | O46 | 2.568275 |
| Sm39 | O51 | 2.594981 |
| Sm39 | O50 | 2.592913 |
| Sm39 | O42 | 2.559547 |
| Sm39 | O43 | 2.569362 |
| Sm39 | O47 | 2.594227 |
| N40 | O41 | 1.232360 |
| N40 | O42 | 1.280066 |
| N40 | O43 | 1.278453 |
| N44 | O47 | 1.276147 |
| N44 | O45 | 1.233440 |
| N44 | O46 | 1.279942 |
| N48 | O49 | 1.234712 |
| N48 | O50 | 1.278207 |
| N48 | O51 | 1.277147 |
| C54 | H56 | 1.108557 |
| C54 | H57 | 1.107808 |
| C54 | H55 | 1.098690 |
| C58 | H59 | 1.108558 |
| C58 | H61 | 1.107803 |
| C58 | H60 | 1.098691 |
Solvation input
| CPCM Dielectric | -0.09644281Eh |
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 | -2017.43401060 | Eh |
| Nuclear Repulsion | 5029.07690656 | Eh |
| Electronic Energy | -7046.51091716 | Eh |
| One Electron Energy | -12786.54247968 | Eh |
| Two Electron Energy | 5740.03156253 | Eh |
| Potential Energy | -3991.06403667 | Eh |
| Kinetic Energy | 1973.63002607 | Eh |
| Virial Ratio | 2.02219463 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -121.94622 | 115.39209 | -6.55412 |
| y | -120.73785 | 112.91768 | -7.82016 |
| z | 0.41198 | 0.19755 | 0.60953 |
| μ [Debye] | 25.98148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2017.4340106 | Eh |
| Dispersion correction | -0.09052575 | Eh |
| Final Single Point Energy | -2017.52453635 | Eh |
| CPCM Dielectric | -0.09644281 | Eh |
| Nuclear Repulsion | 5029.07690656 | Eh |
| Zero point vibrational energy | 0.43063073 | Eh |
| Total enthalpy | -2017.05242691 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06972064 | Eh |
| Rotational entropy | 0.01780428 | Eh |
| Translational entropy | 0.02160029 | Eh |
| Final entropy | 0.10912521 | Eh |
| Final Gibbs free energy | -2017.16155212 | Eh |
Report data
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