GENERAL INFO
| Title: | tetra-Me_Pm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467161 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Pm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400195 |
| C1 | C3 | 1.437457 |
| C1 | C64 | 1.505657 |
| C2 | H51 | 1.096496 |
| C2 | C4 | 1.405241 |
| C3 | C7 | 1.456054 |
| C3 | C5 | 1.430764 |
| C4 | N6 | 1.339049 |
| C4 | C15 | 1.506300 |
| C5 | N6 | 1.351343 |
| C5 | C10 | 1.452491 |
| N6 | Pm37 | 2.598315 |
| C7 | C8 | 1.396862 |
| C7 | C60 | 1.507936 |
| C8 | C9 | 1.454326 |
| C8 | C56 | 1.508779 |
| C9 | C11 | 1.436618 |
| C9 | C10 | 1.429999 |
| C10 | N12 | 1.349386 |
| C11 | C52 | 1.506085 |
| C11 | C14 | 1.399541 |
| N12 | C13 | 1.338290 |
| N12 | Pm37 | 2.632693 |
| C13 | C17 | 1.505660 |
| C13 | C14 | 1.407372 |
| C14 | H50 | 1.095813 |
| C15 | N19 | 1.341249 |
| C15 | O16 | 1.266930 |
| O16 | Pm37 | 2.478334 |
| C17 | O18 | 1.267411 |
| C17 | N20 | 1.343228 |
| O18 | Pm37 | 2.463977 |
| N19 | C25 | 1.461009 |
| N19 | C21 | 1.461625 |
| N20 | C29 | 1.462446 |
| N20 | C33 | 1.461660 |
| C21 | H24 | 1.104915 |
| C21 | H22 | 1.106904 |
| C21 | H23 | 1.100183 |
| C25 | H27 | 1.104270 |
| C25 | H28 | 1.107696 |
| C25 | H26 | 1.100289 |
| C29 | H32 | 1.104518 |
| C29 | H30 | 1.100240 |
| C29 | H31 | 1.107062 |
| C33 | H35 | 1.104617 |
| C33 | H36 | 1.100123 |
| C33 | H34 | 1.107703 |
| Pm37 | O44 | 2.581464 |
| Pm37 | O49 | 2.617288 |
| Pm37 | O48 | 2.609030 |
| Pm37 | O45 | 2.608006 |
| Pm37 | O40 | 2.579803 |
| Pm37 | O41 | 2.585903 |
| N38 | O40 | 1.279515 |
| N38 | O39 | 1.233163 |
| N38 | O41 | 1.278223 |
| N42 | O43 | 1.233966 |
| N42 | O44 | 1.279926 |
| N42 | O45 | 1.276043 |
| N46 | O49 | 1.276375 |
| N46 | O48 | 1.278532 |
| N46 | O47 | 1.235338 |
| C52 | H55 | 1.102655 |
| C52 | H53 | 1.104546 |
| C52 | H54 | 1.107794 |
| C56 | H58 | 1.104704 |
| C56 | H57 | 1.098183 |
| C56 | H59 | 1.108383 |
| C60 | H63 | 1.099692 |
| C60 | H62 | 1.102899 |
| C60 | H61 | 1.108459 |
| C64 | H67 | 1.104261 |
| C64 | H65 | 1.102615 |
| C64 | H66 | 1.107409 |
Solvation input
| CPCM Dielectric | -0.10121069Eh |
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 |
| Pm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2095.28550740 | Eh |
| Nuclear Repulsion | 5457.82014915 | Eh |
| Electronic Energy | -7553.10565654 | Eh |
| One Electron Energy | -13746.77014425 | Eh |
| Two Electron Energy | 6193.66448771 | Eh |
| Potential Energy | -4145.96312503 | Eh |
| Kinetic Energy | 2050.67761763 | Eh |
| Virial Ratio | 2.02175276 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.40492 | -3.28059 | 1.12434 |
| y | -196.29456 | 185.48794 | -10.80663 |
| z | -60.99840 | 58.20357 | -2.79483 |
| μ [Debye] | 28.51557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2095.2855074 | Eh |
| Dispersion correction | -0.09922828 | Eh |
| Final Single Point Energy | -2095.38473567 | Eh |
| CPCM Dielectric | -0.10121069 | Eh |
| Nuclear Repulsion | 5457.82014915 | Eh |
| Zero point vibrational energy | 0.48330753 | Eh |
| Total enthalpy | -2094.8564544 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07615408 | Eh |
| Rotational entropy | 0.01796108 | Eh |
| Translational entropy | 0.02164625 | Eh |
| Final entropy | 0.1157614 | Eh |
| Final Gibbs free energy | -2094.9722158 | Eh |
Report data
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