GENERAL INFO
| Title: | X_position,_CN_group,_Sm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445976 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Sm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416091 |
| C1 | H53 | 1.098138 |
| C1 | C2 | 1.389492 |
| C2 | H11 | 1.095291 |
| C2 | C4 | 1.414840 |
| C3 | C7 | 1.445858 |
| C3 | C5 | 1.424977 |
| C4 | C17 | 1.511766 |
| C4 | N6 | 1.338783 |
| C5 | C10 | 1.449468 |
| C5 | N6 | 1.347574 |
| N6 | Sm39 | 2.628810 |
| C7 | C8 | 1.399197 |
| C7 | C54 | 1.430148 |
| C8 | C56 | 1.430127 |
| C8 | C9 | 1.445483 |
| C9 | C10 | 1.424889 |
| C9 | C12 | 1.416174 |
| C10 | N13 | 1.345134 |
| C12 | C15 | 1.389528 |
| C12 | H52 | 1.098106 |
| N13 | Sm39 | 2.660625 |
| N13 | C14 | 1.336916 |
| C14 | C19 | 1.512253 |
| C14 | C15 | 1.416125 |
| C15 | H16 | 1.094678 |
| C17 | O18 | 1.265621 |
| C17 | N21 | 1.338120 |
| O18 | Sm39 | 2.479055 |
| C19 | N22 | 1.339748 |
| C19 | O20 | 1.265749 |
| O20 | Sm39 | 2.461663 |
| N21 | C27 | 1.462279 |
| N21 | C23 | 1.462518 |
| N22 | C35 | 1.462622 |
| N22 | C31 | 1.462982 |
| C23 | H24 | 1.106681 |
| C23 | H25 | 1.100308 |
| C23 | H26 | 1.104572 |
| C27 | H29 | 1.103656 |
| C27 | H30 | 1.107596 |
| C27 | H28 | 1.100362 |
| C31 | H34 | 1.104291 |
| C31 | H32 | 1.100355 |
| C31 | H33 | 1.106853 |
| C35 | H37 | 1.104232 |
| C35 | H36 | 1.107450 |
| C35 | H38 | 1.099985 |
| Sm39 | O46 | 2.551457 |
| Sm39 | O51 | 2.588246 |
| Sm39 | O50 | 2.572222 |
| Sm39 | O42 | 2.544775 |
| Sm39 | O43 | 2.555630 |
| Sm39 | O47 | 2.580063 |
| N40 | O41 | 1.230198 |
| N40 | O42 | 1.280967 |
| N40 | O43 | 1.280012 |
| N44 | O46 | 1.281501 |
| N44 | O47 | 1.277392 |
| N44 | O45 | 1.231120 |
| N48 | O49 | 1.233080 |
| N48 | O50 | 1.280198 |
| N48 | O51 | 1.277076 |
| C54 | N55 | 1.172169 |
| C56 | N57 | 1.172169 |
Solvation input
| CPCM Dielectric | -0.09975059Eh |
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 | -2123.11158216 | Eh |
| Nuclear Repulsion | 5215.05860909 | Eh |
| Electronic Energy | -7338.17019124 | Eh |
| One Electron Energy | -13294.96858183 | Eh |
| Two Electron Energy | 5956.79839059 | Eh |
| Potential Energy | -4201.74967037 | Eh |
| Kinetic Energy | 2078.63808822 | Eh |
| Virial Ratio | 2.02139550 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -121.31412 | 117.32146 | -3.99266 |
| y | -108.20306 | 104.95252 | -3.25054 |
| z | 1.41458 | -0.96116 | 0.45342 |
| μ [Debye] | 13.13717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2123.11158216 | Eh |
| Dispersion correction | -0.089116 | Eh |
| Final Single Point Energy | -2123.20069815 | Eh |
| CPCM Dielectric | -0.09975059 | Eh |
| Nuclear Repulsion | 5215.05860909 | Eh |
| Zero point vibrational energy | 0.37335176 | Eh |
| Total enthalpy | -2122.78517882 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07136365 | Eh |
| Rotational entropy | 0.0179655 | Eh |
| Translational entropy | 0.02164487 | Eh |
| Final entropy | 0.11097403 | Eh |
| Final Gibbs free energy | -2122.89615285 | Eh |
Report data
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