GENERAL INFO
| Title: | X_position,_CN_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445977 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416155 |
| C1 | H53 | 1.098151 |
| C1 | C2 | 1.389291 |
| C2 | H11 | 1.095352 |
| C2 | C4 | 1.414891 |
| C3 | C7 | 1.445767 |
| C3 | C5 | 1.425172 |
| C4 | C17 | 1.512026 |
| C4 | N6 | 1.338740 |
| C5 | C10 | 1.449917 |
| C5 | N6 | 1.347806 |
| N6 | Pm39 | 2.646252 |
| C7 | C8 | 1.399055 |
| C7 | C54 | 1.430160 |
| C8 | C56 | 1.430125 |
| C8 | C9 | 1.445404 |
| C9 | C10 | 1.425122 |
| C9 | C12 | 1.416212 |
| C10 | N13 | 1.345446 |
| C12 | C15 | 1.389338 |
| C12 | H52 | 1.098112 |
| N13 | C14 | 1.336988 |
| N13 | Pm39 | 2.676157 |
| C14 | C19 | 1.512376 |
| C14 | C15 | 1.416067 |
| C15 | H16 | 1.094735 |
| C17 | N21 | 1.338157 |
| C17 | O18 | 1.265537 |
| O18 | Pm39 | 2.492462 |
| C19 | O20 | 1.265712 |
| C19 | N22 | 1.339777 |
| O20 | Pm39 | 2.475613 |
| N21 | C27 | 1.462234 |
| N21 | C23 | 1.462498 |
| N22 | C35 | 1.462596 |
| N22 | C31 | 1.463069 |
| C23 | H24 | 1.106683 |
| C23 | H25 | 1.100295 |
| C23 | H26 | 1.104571 |
| C27 | H29 | 1.103737 |
| C27 | H30 | 1.107575 |
| C27 | H28 | 1.100326 |
| C31 | H33 | 1.106854 |
| C31 | H34 | 1.104272 |
| C31 | H32 | 1.100388 |
| C35 | H37 | 1.104228 |
| C35 | H36 | 1.107458 |
| C35 | H38 | 1.099989 |
| Pm39 | O42 | 2.560364 |
| Pm39 | O43 | 2.570736 |
| Pm39 | O46 | 2.566220 |
| Pm39 | O51 | 2.600878 |
| Pm39 | O50 | 2.584753 |
| Pm39 | O47 | 2.593477 |
| N40 | O41 | 1.230199 |
| N40 | O42 | 1.281258 |
| N40 | O43 | 1.279953 |
| N44 | O47 | 1.277394 |
| N44 | O45 | 1.231265 |
| N44 | O46 | 1.281650 |
| N48 | O49 | 1.233035 |
| N48 | O50 | 1.280242 |
| N48 | O51 | 1.277394 |
| C54 | N55 | 1.172168 |
| C56 | N57 | 1.172168 |
Solvation input
| CPCM Dielectric | -0.09965096Eh |
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 | -2122.50601102 | Eh |
| Nuclear Repulsion | 5204.79624123 | Eh |
| Electronic Energy | -7327.30225225 | Eh |
| One Electron Energy | -13273.41779408 | Eh |
| Two Electron Energy | 5946.11554183 | Eh |
| Potential Energy | -4200.79891214 | Eh |
| Kinetic Energy | 2078.29290112 | Eh |
| Virial Ratio | 2.02127376 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.26916 | 115.15830 | -4.11087 |
| y | -104.22874 | 101.02485 | -3.20389 |
| z | 1.39525 | -0.94518 | 0.45007 |
| μ [Debye] | 13.29697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2122.50601102 | Eh |
| Dispersion correction | -0.08877517 | Eh |
| Final Single Point Energy | -2122.59478619 | Eh |
| CPCM Dielectric | -0.09965096 | Eh |
| Nuclear Repulsion | 5204.79624123 | Eh |
| Zero point vibrational energy | 0.37325377 | Eh |
| Total enthalpy | -2122.1793226 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07143856 | Eh |
| Rotational entropy | 0.01797038 | Eh |
| Translational entropy | 0.02163404 | Eh |
| Final entropy | 0.11104298 | Eh |
| Final Gibbs free energy | -2122.29036557 | Eh |
Report data
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