GENERAL INFO
| Title: | Y_position,_Me_group,_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438344 |
| 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 | C3 | 1.431434 |
| C1 | C54 | 1.498676 |
| C1 | C2 | 1.397817 |
| C2 | C4 | 1.411099 |
| C2 | H11 | 1.095966 |
| C3 | C7 | 1.436627 |
| C3 | C5 | 1.427159 |
| C4 | N6 | 1.338589 |
| C4 | C19 | 1.509957 |
| C5 | C10 | 1.451356 |
| C5 | N6 | 1.352061 |
| N6 | Pr41 | 2.633477 |
| C7 | C8 | 1.376504 |
| C7 | H12 | 1.096724 |
| C8 | H13 | 1.096660 |
| C8 | C9 | 1.436268 |
| C9 | C10 | 1.426967 |
| C9 | C14 | 1.431138 |
| C10 | N15 | 1.350443 |
| C14 | C17 | 1.397437 |
| C14 | C58 | 1.498992 |
| N15 | C16 | 1.337370 |
| N15 | Pr41 | 2.667408 |
| C16 | C21 | 1.510069 |
| C16 | C17 | 1.413023 |
| C17 | H18 | 1.095322 |
| C19 | N23 | 1.340664 |
| C19 | O20 | 1.267021 |
| O20 | Pr41 | 2.526757 |
| C21 | O22 | 1.267241 |
| C21 | N24 | 1.342521 |
| O22 | Pr41 | 2.507848 |
| N23 | C29 | 1.461448 |
| N23 | C25 | 1.461868 |
| N24 | C37 | 1.461943 |
| N24 | C33 | 1.462590 |
| C25 | H26 | 1.106901 |
| C25 | H28 | 1.104916 |
| C25 | H27 | 1.100234 |
| C29 | H31 | 1.104120 |
| C29 | H32 | 1.107775 |
| C29 | H30 | 1.100287 |
| C33 | H35 | 1.106949 |
| C33 | H36 | 1.104639 |
| C33 | H34 | 1.100128 |
| C37 | H38 | 1.107736 |
| C37 | H39 | 1.104318 |
| C37 | H40 | 1.100270 |
| Pr41 | O44 | 2.605483 |
| Pr41 | O45 | 2.616863 |
| Pr41 | O53 | 2.644604 |
| Pr41 | O52 | 2.632847 |
| Pr41 | O48 | 2.614538 |
| Pr41 | O49 | 2.635431 |
| N42 | O44 | 1.280677 |
| N42 | O43 | 1.232333 |
| N42 | O45 | 1.278510 |
| N46 | O48 | 1.279801 |
| N46 | O49 | 1.276403 |
| N46 | O47 | 1.233795 |
| N50 | O53 | 1.276977 |
| N50 | O52 | 1.278944 |
| N50 | O51 | 1.234982 |
| C54 | H57 | 1.102247 |
| C54 | H55 | 1.107902 |
| C54 | H56 | 1.107966 |
| C58 | H61 | 1.102339 |
| C58 | H60 | 1.107763 |
| C58 | H59 | 1.108130 |
Solvation input
| CPCM Dielectric | -0.09702062Eh |
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 | -2015.59998468 | Eh |
| Nuclear Repulsion | 5000.16713318 | Eh |
| Electronic Energy | -7015.76711787 | Eh |
| One Electron Energy | -12725.74222691 | Eh |
| Two Electron Energy | 5709.97510904 | Eh |
| Potential Energy | -3988.22668957 | Eh |
| Kinetic Energy | 1972.62670489 | Eh |
| Virial Ratio | 2.02178480 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.05798 | 19.76372 | -0.29426 |
| y | -150.51387 | 140.30195 | -10.21192 |
| z | -44.69293 | 42.17545 | -2.51748 |
| μ [Debye] | 26.74420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2015.59998468 | Eh |
| Dispersion correction | -0.08979157 | Eh |
| Final Single Point Energy | -2015.68977626 | Eh |
| CPCM Dielectric | -0.09702062 | Eh |
| Nuclear Repulsion | 5000.16713318 | Eh |
| Zero point vibrational energy | 0.4301659 | Eh |
| Total enthalpy | -2015.21786137 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07045493 | Eh |
| Rotational entropy | 0.01781298 | Eh |
| Translational entropy | 0.02158058 | Eh |
| Final entropy | 0.10984849 | Eh |
| Final Gibbs free energy | -2015.32770986 | Eh |
Report data
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