GENERAL INFO
| Title: | Y_position,_CN_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445887 |
| 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 | 1.429495 |
| C1 | C56 | 1.433762 |
| C1 | C2 | 1.399280 |
| C2 | C4 | 1.411836 |
| C2 | H11 | 1.095177 |
| C3 | C7 | 1.433846 |
| C3 | C5 | 1.427093 |
| C4 | N6 | 1.337816 |
| C4 | C19 | 1.511768 |
| C5 | C10 | 1.450649 |
| C5 | N6 | 1.348084 |
| N6 | Pm41 | 2.638035 |
| C7 | C8 | 1.375979 |
| C7 | H12 | 1.098128 |
| C8 | H13 | 1.097980 |
| C8 | C9 | 1.433483 |
| C9 | C10 | 1.426501 |
| C9 | C14 | 1.429369 |
| C10 | N15 | 1.346265 |
| C14 | C17 | 1.399131 |
| C14 | C54 | 1.433637 |
| N15 | Pm41 | 2.676747 |
| N15 | C16 | 1.336427 |
| C16 | C21 | 1.512138 |
| C16 | C17 | 1.413677 |
| C17 | H18 | 1.094363 |
| C19 | N23 | 1.338073 |
| C19 | O20 | 1.265255 |
| O20 | Pm41 | 2.491627 |
| C21 | O22 | 1.265350 |
| C21 | N24 | 1.340105 |
| O22 | Pm41 | 2.471589 |
| N23 | C29 | 1.461965 |
| N23 | C25 | 1.462496 |
| N24 | C37 | 1.462497 |
| N24 | C33 | 1.463122 |
| C25 | H28 | 1.104638 |
| C25 | H26 | 1.106762 |
| C25 | H27 | 1.100575 |
| C29 | H32 | 1.107518 |
| C29 | H31 | 1.103946 |
| C29 | H30 | 1.100190 |
| C33 | H35 | 1.106891 |
| C33 | H36 | 1.104195 |
| C33 | H34 | 1.100590 |
| C37 | H38 | 1.107474 |
| C37 | H39 | 1.104242 |
| C37 | H40 | 1.100068 |
| Pm41 | O44 | 2.560614 |
| Pm41 | O45 | 2.571663 |
| Pm41 | O53 | 2.590306 |
| Pm41 | O52 | 2.588587 |
| Pm41 | O48 | 2.569649 |
| Pm41 | O49 | 2.595658 |
| N42 | O44 | 1.281068 |
| N42 | O45 | 1.279983 |
| N42 | O43 | 1.230204 |
| N46 | O49 | 1.277519 |
| N46 | O47 | 1.231223 |
| N46 | O48 | 1.281236 |
| N50 | O53 | 1.278263 |
| N50 | O52 | 1.279638 |
| N50 | O51 | 1.232779 |
| C54 | N55 | 1.171588 |
| C56 | N57 | 1.171549 |
Solvation input
| CPCM Dielectric | -0.09755294Eh |
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 | -2122.50502769 | Eh |
| Nuclear Repulsion | 5209.43629555 | Eh |
| Electronic Energy | -7331.94132324 | Eh |
| One Electron Energy | -13282.37748148 | Eh |
| Two Electron Energy | 5950.43615824 | Eh |
| Potential Energy | -4200.79065109 | Eh |
| Kinetic Energy | 2078.28562340 | Eh |
| Virial Ratio | 2.02127687 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.07938 | 18.19863 | -0.88075 |
| y | -143.95205 | 138.36560 | -5.58645 |
| z | -42.55498 | 41.47457 | -1.08041 |
| μ [Debye] | 14.63499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2122.50502769 | Eh |
| Dispersion correction | -0.08850451 | Eh |
| Final Single Point Energy | -2122.5935322 | Eh |
| CPCM Dielectric | -0.09755294 | Eh |
| Nuclear Repulsion | 5209.43629555 | Eh |
| Zero point vibrational energy | 0.37319032 | Eh |
| Total enthalpy | -2122.17816608 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07141086 | Eh |
| Rotational entropy | 0.01796088 | Eh |
| Translational entropy | 0.02163404 | Eh |
| Final entropy | 0.11100578 | Eh |
| Final Gibbs free energy | -2122.28917187 | Eh |
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