GENERAL INFO
| Title: | X_position,_OMe_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438792 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416324 |
| C1 | C2 | 1.390660 |
| C1 | H53 | 1.096831 |
| C2 | H11 | 1.095264 |
| C2 | C4 | 1.415156 |
| C3 | C5 | 1.426524 |
| C3 | C7 | 1.446078 |
| C4 | C17 | 1.509475 |
| C4 | N6 | 1.339636 |
| C5 | C10 | 1.448260 |
| C5 | N6 | 1.349110 |
| N6 | Pm39 | 2.611531 |
| C7 | C8 | 1.391255 |
| C7 | O59 | 1.361981 |
| C8 | C9 | 1.445359 |
| C8 | O54 | 1.362104 |
| C9 | C10 | 1.426512 |
| C9 | C12 | 1.416321 |
| C10 | N13 | 1.346897 |
| C12 | H52 | 1.096831 |
| C12 | C15 | 1.390496 |
| N13 | C14 | 1.338492 |
| N13 | Pm39 | 2.646804 |
| C14 | C19 | 1.509388 |
| C14 | C15 | 1.416772 |
| C15 | H16 | 1.094574 |
| C17 | O18 | 1.266846 |
| C17 | N21 | 1.340676 |
| O18 | Pm39 | 2.490937 |
| C19 | N22 | 1.342032 |
| C19 | O20 | 1.267369 |
| O20 | Pm39 | 2.470547 |
| N21 | C27 | 1.461482 |
| N21 | C23 | 1.461883 |
| N22 | C35 | 1.462139 |
| N22 | C31 | 1.462424 |
| C23 | H26 | 1.104720 |
| C23 | H25 | 1.100235 |
| C23 | H24 | 1.106957 |
| C27 | H28 | 1.100278 |
| C27 | H29 | 1.104137 |
| C27 | H30 | 1.107685 |
| C31 | H33 | 1.107033 |
| C31 | H34 | 1.104253 |
| C31 | H32 | 1.100492 |
| C35 | H36 | 1.107584 |
| C35 | H38 | 1.099953 |
| C35 | H37 | 1.104542 |
| Pm39 | O51 | 2.601938 |
| Pm39 | O50 | 2.604075 |
| Pm39 | O42 | 2.572278 |
| Pm39 | O43 | 2.582380 |
| Pm39 | O47 | 2.605750 |
| Pm39 | O46 | 2.576621 |
| N40 | O41 | 1.232125 |
| N40 | O42 | 1.280471 |
| N40 | O43 | 1.278434 |
| N44 | O45 | 1.233225 |
| N44 | O47 | 1.276480 |
| N44 | O46 | 1.280177 |
| N48 | O49 | 1.234248 |
| N48 | O50 | 1.278386 |
| N48 | O51 | 1.277872 |
| O54 | C55 | 1.443543 |
| C55 | H57 | 1.107648 |
| C55 | H58 | 1.107304 |
| C55 | H56 | 1.102222 |
| O59 | C60 | 1.443709 |
| C60 | H61 | 1.107592 |
| C60 | H63 | 1.107326 |
| C60 | H62 | 1.102160 |
Solvation input
| CPCM Dielectric | -0.09853310Eh |
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 | -2166.98860911 | Eh |
| Nuclear Repulsion | 5456.94454826 | Eh |
| Electronic Energy | -7623.93315736 | Eh |
| One Electron Energy | -13845.54993947 | Eh |
| Two Electron Energy | 6221.61678211 | Eh |
| Potential Energy | -4289.27941473 | Eh |
| Kinetic Energy | 2122.29080562 | Eh |
| Virial Ratio | 2.02106111 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -133.63813 | 127.03176 | -6.60638 |
| y | -147.18473 | 140.11639 | -7.06835 |
| z | 0.36622 | 0.27217 | 0.63839 |
| μ [Debye] | 24.64539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2166.98860911 | Eh |
| Dispersion correction | -0.09231099 | Eh |
| Final Single Point Energy | -2167.08092009 | Eh |
| CPCM Dielectric | -0.0985331 | Eh |
| Nuclear Repulsion | 5456.94454826 | Eh |
| Zero point vibrational energy | 0.43839923 | Eh |
| Total enthalpy | -2166.59827792 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07536956 | Eh |
| Rotational entropy | 0.01799578 | Eh |
| Translational entropy | 0.0216541 | Eh |
| Final entropy | 0.11501943 | Eh |
| Final Gibbs free energy | -2166.71329735 | Eh |
Report data
This HTML file
