GENERAL INFO
| Title: | X_position,_OMe_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438797 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416318 |
| C1 | C2 | 1.390324 |
| C1 | H53 | 1.096826 |
| C2 | H11 | 1.095422 |
| C2 | C4 | 1.415018 |
| C3 | C5 | 1.427091 |
| C3 | C7 | 1.445867 |
| C4 | C17 | 1.509649 |
| C4 | N6 | 1.339651 |
| C5 | C10 | 1.449089 |
| C5 | N6 | 1.349545 |
| N6 | Pr39 | 2.648047 |
| C7 | C8 | 1.390909 |
| C7 | O59 | 1.362014 |
| C8 | C9 | 1.445145 |
| C8 | O54 | 1.362176 |
| C9 | C10 | 1.427086 |
| C9 | C12 | 1.416298 |
| C10 | N13 | 1.347616 |
| C12 | H52 | 1.096833 |
| C12 | C15 | 1.390105 |
| N13 | C14 | 1.338663 |
| N13 | Pr39 | 2.681032 |
| C14 | C19 | 1.509469 |
| C14 | C15 | 1.416635 |
| C15 | H16 | 1.094724 |
| C17 | O18 | 1.266612 |
| C17 | N21 | 1.340798 |
| O18 | Pr39 | 2.523127 |
| C19 | N22 | 1.342193 |
| C19 | O20 | 1.267294 |
| O20 | Pr39 | 2.501560 |
| N21 | C27 | 1.461366 |
| N21 | C23 | 1.461784 |
| N22 | C35 | 1.462145 |
| N22 | C31 | 1.462468 |
| C23 | H24 | 1.106929 |
| C23 | H26 | 1.104766 |
| C23 | H25 | 1.100200 |
| C27 | H28 | 1.100276 |
| C27 | H29 | 1.104180 |
| C27 | H30 | 1.107695 |
| C31 | H34 | 1.104390 |
| C31 | H32 | 1.100401 |
| C31 | H33 | 1.106956 |
| C35 | H36 | 1.107632 |
| C35 | H38 | 1.100073 |
| C35 | H37 | 1.104427 |
| Pr39 | O51 | 2.634676 |
| Pr39 | O50 | 2.631450 |
| Pr39 | O42 | 2.605943 |
| Pr39 | O43 | 2.613625 |
| Pr39 | O47 | 2.633484 |
| Pr39 | O46 | 2.608372 |
| N40 | O41 | 1.232237 |
| N40 | O42 | 1.280706 |
| N40 | O43 | 1.278666 |
| N44 | O45 | 1.233392 |
| N44 | O47 | 1.276789 |
| N44 | O46 | 1.280120 |
| N48 | O49 | 1.234324 |
| N48 | O50 | 1.278850 |
| N48 | O51 | 1.277796 |
| O54 | C55 | 1.443550 |
| C55 | H57 | 1.107655 |
| C55 | H58 | 1.107277 |
| C55 | H56 | 1.102222 |
| O59 | C60 | 1.443762 |
| C60 | H61 | 1.107581 |
| C60 | H63 | 1.107298 |
| C60 | H62 | 1.102155 |
Solvation input
| CPCM Dielectric | -0.09842135Eh |
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 |
| Pr | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2165.75244057 | Eh |
| Nuclear Repulsion | 5433.46334811 | Eh |
| Electronic Energy | -7599.21578868 | Eh |
| One Electron Energy | -13796.43881460 | Eh |
| Two Electron Energy | 6197.22302591 | Eh |
| Potential Energy | -4287.37234560 | Eh |
| Kinetic Energy | 2121.61990503 | Eh |
| Virial Ratio | 2.02080134 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -134.98988 | 128.13999 | -6.84989 |
| y | -144.32894 | 137.26255 | -7.06639 |
| z | 0.32884 | 0.34277 | 0.67161 |
| μ [Debye] | 25.07325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.75244057 | Eh |
| Dispersion correction | -0.09230248 | Eh |
| Final Single Point Energy | -2165.84474305 | Eh |
| CPCM Dielectric | -0.09842135 | Eh |
| Nuclear Repulsion | 5433.46334811 | Eh |
| Zero point vibrational energy | 0.43814538 | Eh |
| Total enthalpy | -2165.3622184 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07574449 | Eh |
| Rotational entropy | 0.01800891 | Eh |
| Translational entropy | 0.02164595 | Eh |
| Final entropy | 0.11539935 | Eh |
| Final Gibbs free energy | -2165.47761775 | Eh |
Report data
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