GENERAL INFO
| Title: | tetra-Me_Pr_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467159 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Pr |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.399869 |
| C1 | C3 | 1.437456 |
| C1 | C64 | 1.505715 |
| C2 | H51 | 1.096620 |
| C2 | C4 | 1.405129 |
| C3 | C5 | 1.431318 |
| C3 | C7 | 1.455798 |
| C4 | N6 | 1.339062 |
| C4 | C15 | 1.506754 |
| C5 | C10 | 1.453287 |
| C5 | N6 | 1.351809 |
| N6 | Pr37 | 2.632477 |
| C7 | C8 | 1.396580 |
| C7 | C60 | 1.507928 |
| C8 | C9 | 1.454040 |
| C8 | C56 | 1.508812 |
| C9 | C11 | 1.436500 |
| C9 | C10 | 1.430536 |
| C10 | N12 | 1.350155 |
| C11 | C14 | 1.399195 |
| C11 | C52 | 1.506080 |
| N12 | C13 | 1.338664 |
| N12 | Pr37 | 2.665216 |
| C13 | C17 | 1.506041 |
| C13 | C14 | 1.407209 |
| C14 | H50 | 1.095962 |
| C15 | N19 | 1.341292 |
| C15 | O16 | 1.266904 |
| O16 | Pr37 | 2.510106 |
| C17 | O18 | 1.267362 |
| C17 | N20 | 1.343381 |
| O18 | Pr37 | 2.494630 |
| N19 | C25 | 1.460943 |
| N19 | C21 | 1.461623 |
| N20 | C29 | 1.462435 |
| N20 | C33 | 1.461634 |
| C21 | H24 | 1.104959 |
| C21 | H22 | 1.106872 |
| C21 | H23 | 1.100143 |
| C25 | H27 | 1.104345 |
| C25 | H28 | 1.107688 |
| C25 | H26 | 1.100264 |
| C29 | H32 | 1.104611 |
| C29 | H30 | 1.100169 |
| C29 | H31 | 1.107046 |
| C33 | H34 | 1.107715 |
| C33 | H35 | 1.104584 |
| C33 | H36 | 1.100145 |
| Pr37 | O44 | 2.613112 |
| Pr37 | O49 | 2.648169 |
| Pr37 | O48 | 2.637687 |
| Pr37 | O45 | 2.638083 |
| Pr37 | O41 | 2.619309 |
| Pr37 | O40 | 2.611761 |
| N38 | O39 | 1.233287 |
| N38 | O41 | 1.278179 |
| N38 | O40 | 1.279930 |
| N42 | O43 | 1.234175 |
| N42 | O44 | 1.279948 |
| N42 | O45 | 1.276258 |
| N46 | O49 | 1.276723 |
| N46 | O48 | 1.278755 |
| N46 | O47 | 1.235334 |
| C52 | H53 | 1.104598 |
| C52 | H55 | 1.102596 |
| C52 | H54 | 1.107810 |
| C56 | H57 | 1.098174 |
| C56 | H58 | 1.104759 |
| C56 | H59 | 1.108360 |
| C60 | H63 | 1.099710 |
| C60 | H62 | 1.102904 |
| C60 | H61 | 1.108441 |
| C64 | H67 | 1.104275 |
| C64 | H65 | 1.102587 |
| C64 | H66 | 1.107408 |
Solvation input
| CPCM Dielectric | -0.10107403Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Pr | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2094.04909254 | Eh |
| Nuclear Repulsion | 5434.87607689 | Eh |
| Electronic Energy | -7528.92516943 | Eh |
| One Electron Energy | -13698.73335125 | Eh |
| Two Electron Energy | 6169.80818182 | Eh |
| Potential Energy | -4144.05456921 | Eh |
| Kinetic Energy | 2050.00547667 | Eh |
| Virial Ratio | 2.02148463 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.14842 | -1.17213 | 0.97630 |
| y | -195.27918 | 184.32809 | -10.95110 |
| z | -60.61417 | 57.84254 | -2.77163 |
| μ [Debye] | 28.82018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2094.04909254 | Eh |
| Dispersion correction | -0.09923195 | Eh |
| Final Single Point Energy | -2094.14832449 | Eh |
| CPCM Dielectric | -0.10107403 | Eh |
| Nuclear Repulsion | 5434.87607689 | Eh |
| Zero point vibrational energy | 0.48302145 | Eh |
| Total enthalpy | -2093.62018687 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07653762 | Eh |
| Rotational entropy | 0.01797424 | Eh |
| Translational entropy | 0.02163805 | Eh |
| Final entropy | 0.11614991 | Eh |
| Final Gibbs free energy | -2093.73633679 | Eh |
Report data
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