GENERAL INFO
| Title: | X_position,_Me_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438755 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391451 |
| C1 | H53 | 1.095989 |
| C1 | C3 | 1.419421 |
| C2 | H11 | 1.095335 |
| C2 | C4 | 1.412397 |
| C3 | C7 | 1.455103 |
| C3 | C5 | 1.425873 |
| C4 | C17 | 1.508248 |
| C4 | N6 | 1.339728 |
| C5 | C10 | 1.446274 |
| C5 | N6 | 1.349936 |
| N6 | Pm39 | 2.610792 |
| C7 | C8 | 1.393835 |
| C7 | C58 | 1.504832 |
| C8 | C9 | 1.454546 |
| C8 | C54 | 1.504817 |
| C9 | C12 | 1.419490 |
| C9 | C10 | 1.425718 |
| C10 | N13 | 1.347871 |
| C12 | H52 | 1.095972 |
| C12 | C15 | 1.391195 |
| N13 | Pm39 | 2.640751 |
| N13 | C14 | 1.338312 |
| C14 | C19 | 1.508180 |
| C14 | C15 | 1.413950 |
| C15 | H16 | 1.094753 |
| C17 | O18 | 1.267189 |
| C17 | N21 | 1.340883 |
| O18 | Pm39 | 2.490179 |
| C19 | O20 | 1.267618 |
| C19 | N22 | 1.342211 |
| O20 | Pm39 | 2.473435 |
| N21 | C27 | 1.461618 |
| N21 | C23 | 1.462146 |
| N22 | C31 | 1.462476 |
| N22 | C35 | 1.462308 |
| C23 | H24 | 1.106915 |
| C23 | H26 | 1.104700 |
| C23 | H25 | 1.100275 |
| C27 | H29 | 1.104053 |
| C27 | H28 | 1.100305 |
| C27 | H30 | 1.107778 |
| C31 | H33 | 1.107015 |
| C31 | H34 | 1.104482 |
| C31 | H32 | 1.100311 |
| C35 | H37 | 1.104213 |
| C35 | H36 | 1.107693 |
| C35 | H38 | 1.100183 |
| Pm39 | O46 | 2.577894 |
| Pm39 | O51 | 2.616426 |
| Pm39 | O50 | 2.601399 |
| Pm39 | O42 | 2.571301 |
| Pm39 | O43 | 2.581743 |
| Pm39 | O47 | 2.605575 |
| N40 | O41 | 1.232055 |
| N40 | O42 | 1.280462 |
| N40 | O43 | 1.278668 |
| N44 | O47 | 1.276427 |
| N44 | O45 | 1.233255 |
| N44 | O46 | 1.280242 |
| N48 | O49 | 1.234861 |
| N48 | O50 | 1.278916 |
| N48 | O51 | 1.276504 |
| C54 | H56 | 1.108519 |
| C54 | H57 | 1.107858 |
| C54 | H55 | 1.098661 |
| C58 | H59 | 1.108521 |
| C58 | H61 | 1.107851 |
| C58 | H60 | 1.098652 |
Solvation input
| CPCM Dielectric | -0.09615607Eh |
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 |
| Pm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2016.82844600 | Eh |
| Nuclear Repulsion | 5016.62702364 | Eh |
| Electronic Energy | -7033.45546964 | Eh |
| One Electron Energy | -12760.60135135 | Eh |
| Two Electron Energy | 5727.14588171 | Eh |
| Potential Energy | -3990.11604558 | Eh |
| Kinetic Energy | 1973.28759958 | Eh |
| Virial Ratio | 2.02206513 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -122.01226 | 115.16860 | -6.84366 |
| y | -116.20412 | 108.43617 | -7.76795 |
| z | 0.81545 | -0.28674 | 0.52871 |
| μ [Debye] | 26.34857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2016.828446 | Eh |
| Dispersion correction | -0.09012232 | Eh |
| Final Single Point Energy | -2016.91856832 | Eh |
| CPCM Dielectric | -0.09615607 | Eh |
| Nuclear Repulsion | 5016.62702364 | Eh |
| Zero point vibrational energy | 0.43049789 | Eh |
| Total enthalpy | -2016.4465107 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06999909 | Eh |
| Rotational entropy | 0.01781127 | Eh |
| Translational entropy | 0.02158911 | Eh |
| Final entropy | 0.10939947 | Eh |
| Final Gibbs free energy | -2016.55591017 | Eh |
Report data
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