GENERAL INFO
| Title: | Y_position,_OMe_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445964 |
| 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 | 1.435181 |
| C1 | O59 | 1.335646 |
| C1 | C2 | 1.403088 |
| C2 | H11 | 1.093307 |
| C2 | C4 | 1.408360 |
| C3 | C7 | 1.431752 |
| C3 | C5 | 1.422365 |
| C4 | N6 | 1.339355 |
| C4 | C19 | 1.511463 |
| C5 | N6 | 1.355142 |
| C5 | C10 | 1.449034 |
| N6 | Pr41 | 2.622775 |
| C7 | H12 | 1.096442 |
| C7 | C8 | 1.378517 |
| C8 | C9 | 1.431450 |
| C8 | H13 | 1.096410 |
| C9 | C14 | 1.434562 |
| C9 | C10 | 1.422536 |
| C10 | N15 | 1.353473 |
| C14 | O54 | 1.336591 |
| C14 | C17 | 1.402337 |
| N15 | C16 | 1.338193 |
| N15 | Pr41 | 2.657806 |
| C16 | C21 | 1.511637 |
| C16 | C17 | 1.410473 |
| C17 | H18 | 1.092350 |
| C19 | N23 | 1.341027 |
| C19 | O20 | 1.266552 |
| O20 | Pr41 | 2.532822 |
| C21 | O22 | 1.266858 |
| C21 | N24 | 1.343063 |
| O22 | Pr41 | 2.511601 |
| N23 | C29 | 1.461570 |
| N23 | C25 | 1.462173 |
| N24 | C37 | 1.462100 |
| N24 | C33 | 1.462808 |
| C25 | H26 | 1.107081 |
| C25 | H28 | 1.104763 |
| C25 | H27 | 1.100219 |
| C29 | H31 | 1.104062 |
| C29 | H32 | 1.107783 |
| C29 | H30 | 1.100296 |
| C33 | H35 | 1.107184 |
| C33 | H36 | 1.104409 |
| C33 | H34 | 1.100195 |
| C37 | H38 | 1.107734 |
| C37 | H39 | 1.104300 |
| C37 | H40 | 1.100239 |
| Pr41 | O45 | 2.618860 |
| Pr41 | O44 | 2.607910 |
| Pr41 | O52 | 2.633611 |
| Pr41 | O53 | 2.649569 |
| Pr41 | O48 | 2.616043 |
| Pr41 | O49 | 2.639057 |
| N42 | O43 | 1.232613 |
| N42 | O45 | 1.278179 |
| N42 | O44 | 1.280760 |
| N46 | O47 | 1.234304 |
| N46 | O48 | 1.279699 |
| N46 | O49 | 1.275988 |
| N50 | O52 | 1.279036 |
| N50 | O53 | 1.276644 |
| N50 | O51 | 1.235192 |
| O54 | C55 | 1.438070 |
| C55 | H56 | 1.106887 |
| C55 | H58 | 1.100156 |
| C55 | H57 | 1.107045 |
| O59 | C60 | 1.438561 |
| C60 | H63 | 1.100091 |
| C60 | H62 | 1.106843 |
| C60 | H61 | 1.106854 |
Solvation input
| CPCM Dielectric | -0.10203626Eh |
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 | -2165.78156635 | Eh |
| Nuclear Repulsion | 5426.01953157 | Eh |
| Electronic Energy | -7591.80109791 | Eh |
| One Electron Energy | -13782.84225298 | Eh |
| Two Electron Energy | 6191.04115507 | Eh |
| Potential Energy | -4287.43716287 | Eh |
| Kinetic Energy | 2121.65559653 | Eh |
| Virial Ratio | 2.02079789 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.07145 | 17.82557 | -0.24588 |
| y | -165.42751 | 155.44972 | -9.97779 |
| z | -49.63349 | 47.20086 | -2.43263 |
| μ [Debye] | 26.11189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.78156635 | Eh |
| Dispersion correction | -0.09136202 | Eh |
| Final Single Point Energy | -2165.87292836 | Eh |
| CPCM Dielectric | -0.10203626 | Eh |
| Nuclear Repulsion | 5426.01953157 | Eh |
| Zero point vibrational energy | 0.43978742 | Eh |
| Total enthalpy | -2165.38931682 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07453808 | Eh |
| Rotational entropy | 0.01800816 | Eh |
| Translational entropy | 0.02164595 | Eh |
| Final entropy | 0.11419219 | Eh |
| Final Gibbs free energy | -2165.50350902 | Eh |
Report data
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