GENERAL INFO
| Title: | X_position,_Me_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438759 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391084 |
| C1 | H53 | 1.095959 |
| C1 | C3 | 1.419479 |
| C2 | H11 | 1.095494 |
| C2 | C4 | 1.412310 |
| C3 | C7 | 1.454947 |
| C3 | C5 | 1.426441 |
| C4 | C17 | 1.508384 |
| C4 | N6 | 1.339681 |
| C5 | C10 | 1.447155 |
| C5 | N6 | 1.350498 |
| N6 | Pr39 | 2.651172 |
| C7 | C8 | 1.393582 |
| C7 | C58 | 1.504925 |
| C8 | C54 | 1.504909 |
| C8 | C9 | 1.454395 |
| C9 | C12 | 1.419578 |
| C9 | C10 | 1.426303 |
| C10 | N13 | 1.348479 |
| C12 | H52 | 1.095942 |
| C12 | C15 | 1.390874 |
| N13 | Pr39 | 2.677276 |
| N13 | C14 | 1.338335 |
| C14 | C19 | 1.508359 |
| C14 | C15 | 1.413613 |
| C15 | H16 | 1.094964 |
| C17 | O18 | 1.267106 |
| C17 | N21 | 1.340877 |
| O18 | Pr39 | 2.519781 |
| C19 | O20 | 1.267436 |
| C19 | N22 | 1.342279 |
| O20 | Pr39 | 2.505191 |
| N21 | C27 | 1.461654 |
| N21 | C23 | 1.462010 |
| N22 | C31 | 1.462426 |
| N22 | C35 | 1.462082 |
| C23 | H24 | 1.106915 |
| C23 | H25 | 1.100242 |
| C23 | H26 | 1.104762 |
| C27 | H29 | 1.103969 |
| C27 | H28 | 1.100395 |
| C27 | H30 | 1.107785 |
| C31 | H33 | 1.107015 |
| C31 | H34 | 1.104542 |
| C31 | H32 | 1.100308 |
| C35 | H37 | 1.104304 |
| C35 | H36 | 1.107691 |
| C35 | H38 | 1.100147 |
| Pr39 | O46 | 2.608158 |
| Pr39 | O51 | 2.647622 |
| Pr39 | O50 | 2.630198 |
| Pr39 | O42 | 2.604569 |
| Pr39 | O43 | 2.614438 |
| Pr39 | O47 | 2.632878 |
| N40 | O41 | 1.232085 |
| N40 | O42 | 1.280817 |
| N40 | O43 | 1.278809 |
| N44 | O45 | 1.233257 |
| N44 | O47 | 1.276816 |
| N44 | O46 | 1.280456 |
| N48 | O49 | 1.234789 |
| N48 | O50 | 1.279269 |
| N48 | O51 | 1.276819 |
| C54 | H56 | 1.108453 |
| C54 | H57 | 1.107909 |
| C54 | H55 | 1.098606 |
| C58 | H59 | 1.108464 |
| C58 | H61 | 1.107895 |
| C58 | H60 | 1.098593 |
Solvation input
| CPCM Dielectric | -0.09571963Eh |
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 | -2015.59230615 | Eh |
| Nuclear Repulsion | 4993.01943026 | Eh |
| Electronic Energy | -7008.61173641 | Eh |
| One Electron Energy | -12711.24111489 | Eh |
| Two Electron Energy | 5702.62937847 | Eh |
| Potential Energy | -3988.20793407 | Eh |
| Kinetic Energy | 1972.61562792 | Eh |
| Virial Ratio | 2.02178665 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -124.23523 | 117.07043 | -7.16480 |
| y | -113.50244 | 105.82457 | -7.67787 |
| z | 0.98632 | -0.50366 | 0.48266 |
| μ [Debye] | 26.72118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2015.59230615 | Eh |
| Dispersion correction | -0.09008034 | Eh |
| Final Single Point Energy | -2015.6823865 | Eh |
| CPCM Dielectric | -0.09571963 | Eh |
| Nuclear Repulsion | 4993.01943026 | Eh |
| Zero point vibrational energy | 0.43026087 | Eh |
| Total enthalpy | -2015.21043703 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07030844 | Eh |
| Rotational entropy | 0.01782602 | Eh |
| Translational entropy | 0.02158058 | Eh |
| Final entropy | 0.10971504 | Eh |
| Final Gibbs free energy | -2015.32015207 | Eh |
Report data
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