GENERAL INFO
| Title: | Y_position,_OMe_group,_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445962 |
| 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 | C2 | 1.403417 |
| C1 | C3 | 1.435155 |
| C1 | O54 | 1.335542 |
| C2 | H11 | 1.093244 |
| C2 | C4 | 1.408419 |
| C3 | C7 | 1.432026 |
| C3 | C5 | 1.421805 |
| C4 | N6 | 1.339379 |
| C4 | C19 | 1.511169 |
| C5 | N6 | 1.354621 |
| C5 | C10 | 1.448100 |
| N6 | Pm41 | 2.588470 |
| C7 | H12 | 1.096471 |
| C7 | C8 | 1.378757 |
| C8 | C9 | 1.431714 |
| C8 | H13 | 1.096437 |
| C9 | C14 | 1.434455 |
| C9 | C10 | 1.421978 |
| C10 | N15 | 1.352821 |
| C14 | O59 | 1.336572 |
| C14 | C17 | 1.402638 |
| N15 | C16 | 1.338108 |
| N15 | Pm41 | 2.625968 |
| C16 | C21 | 1.511469 |
| C16 | C17 | 1.410742 |
| C17 | H18 | 1.092114 |
| C19 | N23 | 1.340939 |
| C19 | O20 | 1.266593 |
| O20 | Pm41 | 2.502179 |
| C21 | O22 | 1.266941 |
| C21 | N24 | 1.343028 |
| O22 | Pm41 | 2.479874 |
| N23 | C29 | 1.461536 |
| N23 | C25 | 1.462224 |
| N24 | C33 | 1.462747 |
| N24 | C37 | 1.462221 |
| C25 | H26 | 1.107072 |
| C25 | H28 | 1.104735 |
| C25 | H27 | 1.100166 |
| C29 | H31 | 1.104065 |
| C29 | H32 | 1.107779 |
| C29 | H30 | 1.100289 |
| C33 | H34 | 1.100289 |
| C33 | H35 | 1.107224 |
| C33 | H36 | 1.104294 |
| C37 | H39 | 1.104332 |
| C37 | H40 | 1.100139 |
| C37 | H38 | 1.107719 |
| Pm41 | O53 | 2.620527 |
| Pm41 | O52 | 2.604170 |
| Pm41 | O48 | 2.584393 |
| Pm41 | O49 | 2.609401 |
| Pm41 | O44 | 2.573708 |
| Pm41 | O45 | 2.586421 |
| N42 | O44 | 1.280528 |
| N42 | O43 | 1.232460 |
| N42 | O45 | 1.278105 |
| N46 | O48 | 1.279671 |
| N46 | O49 | 1.275928 |
| N46 | O47 | 1.234047 |
| N50 | O53 | 1.276067 |
| N50 | O52 | 1.278909 |
| N50 | O51 | 1.235348 |
| O54 | C55 | 1.438747 |
| C55 | H58 | 1.100079 |
| C55 | H57 | 1.106831 |
| C55 | H56 | 1.106834 |
| O59 | C60 | 1.438248 |
| C60 | H62 | 1.107021 |
| C60 | H61 | 1.106868 |
| C60 | H63 | 1.100147 |
Solvation input
| CPCM Dielectric | -0.10238749Eh |
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 | -2167.01769731 | Eh |
| Nuclear Repulsion | 5448.28613279 | Eh |
| Electronic Energy | -7615.30383010 | Eh |
| One Electron Energy | -13829.52598488 | Eh |
| Two Electron Energy | 6214.22215478 | Eh |
| Potential Energy | -4289.34420726 | Eh |
| Kinetic Energy | 2122.32650995 | Eh |
| Virial Ratio | 2.02105764 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.89775 | 14.85844 | -0.03931 |
| y | -166.43354 | 156.56161 | -9.87193 |
| z | -49.71071 | 47.29525 | -2.41546 |
| μ [Debye] | 25.83284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2167.01769731 | Eh |
| Dispersion correction | -0.09135068 | Eh |
| Final Single Point Energy | -2167.10904798 | Eh |
| CPCM Dielectric | -0.10238749 | Eh |
| Nuclear Repulsion | 5448.28613279 | Eh |
| Zero point vibrational energy | 0.4401091 | Eh |
| Total enthalpy | -2166.62530385 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07391002 | Eh |
| Rotational entropy | 0.01799544 | Eh |
| Translational entropy | 0.0216541 | Eh |
| Final entropy | 0.11355955 | Eh |
| Final Gibbs free energy | -2166.7388634 | Eh |
Report data
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