GENERAL INFO
| Title: | Y_position,_Me_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445937 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.430984 |
| C1 | C54 | 1.498591 |
| C1 | C2 | 1.399214 |
| C2 | H11 | 1.095204 |
| C2 | C4 | 1.411846 |
| C3 | C7 | 1.437750 |
| C3 | C5 | 1.424734 |
| C4 | N6 | 1.338388 |
| C4 | C19 | 1.509625 |
| C5 | N6 | 1.349892 |
| C5 | C10 | 1.447571 |
| N6 | Tm41 | 2.484378 |
| C7 | C8 | 1.377734 |
| C7 | H12 | 1.096869 |
| C8 | H13 | 1.096791 |
| C8 | C9 | 1.437202 |
| C9 | C10 | 1.424513 |
| C9 | C14 | 1.430837 |
| C10 | N15 | 1.347508 |
| C14 | C17 | 1.398886 |
| C14 | C58 | 1.499017 |
| N15 | C16 | 1.336418 |
| N15 | Tm41 | 2.525521 |
| C16 | C21 | 1.509817 |
| C16 | C17 | 1.413943 |
| C17 | H18 | 1.094455 |
| C19 | N23 | 1.340606 |
| C19 | O20 | 1.267259 |
| O20 | Tm41 | 2.394955 |
| C21 | O22 | 1.267260 |
| C21 | N24 | 1.342248 |
| O22 | Tm41 | 2.378364 |
| N23 | C29 | 1.461475 |
| N23 | C25 | 1.461737 |
| N24 | C33 | 1.461982 |
| N24 | C37 | 1.462326 |
| C25 | H26 | 1.107062 |
| C25 | H28 | 1.104652 |
| C25 | H27 | 1.099991 |
| C29 | H31 | 1.103906 |
| C29 | H32 | 1.107822 |
| C29 | H30 | 1.100468 |
| C33 | H34 | 1.100379 |
| C33 | H36 | 1.104238 |
| C33 | H35 | 1.107241 |
| C37 | H40 | 1.100140 |
| C37 | H39 | 1.104247 |
| C37 | H38 | 1.107714 |
| Tm41 | O53 | 2.503526 |
| Tm41 | O52 | 2.529319 |
| Tm41 | O48 | 2.484771 |
| Tm41 | O49 | 2.543927 |
| Tm41 | O44 | 2.479328 |
| Tm41 | O45 | 2.485182 |
| N42 | O44 | 1.277964 |
| N42 | O43 | 1.232633 |
| N42 | O45 | 1.278123 |
| N46 | O47 | 1.233888 |
| N46 | O49 | 1.273690 |
| N46 | O48 | 1.280238 |
| N50 | O53 | 1.277357 |
| N50 | O52 | 1.276268 |
| N50 | O51 | 1.234813 |
| C54 | H57 | 1.102235 |
| C54 | H55 | 1.107933 |
| C54 | H56 | 1.107873 |
| C58 | H61 | 1.102356 |
| C58 | H60 | 1.107838 |
| C58 | H59 | 1.108044 |
Solvation input
| CPCM Dielectric | -0.09761107Eh |
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 |
| Tm | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2021.54918287 | Eh |
| Nuclear Repulsion | 5096.36889250 | Eh |
| Electronic Energy | -7117.91807537 | Eh |
| One Electron Energy | -12928.37851317 | Eh |
| Two Electron Energy | 5810.46043780 | Eh |
| Potential Energy | -3997.27540660 | Eh |
| Kinetic Energy | 1975.72622372 | Eh |
| Virial Ratio | 2.02319297 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.13159 | 7.80250 | 0.67091 |
| y | -159.16848 | 149.65186 | -9.51661 |
| z | -48.36592 | 45.94160 | -2.42432 |
| μ [Debye] | 25.02004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2021.54918287 | Eh |
| Dispersion correction | -0.09050196 | Eh |
| Final Single Point Energy | -2021.63968483 | Eh |
| CPCM Dielectric | -0.09761107 | Eh |
| Nuclear Repulsion | 5096.3688925 | Eh |
| Zero point vibrational energy | 0.43113839 | Eh |
| Total enthalpy | -2021.16729429 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0691383 | Eh |
| Rotational entropy | 0.01775375 | Eh |
| Translational entropy | 0.021638 | Eh |
| Final entropy | 0.10853005 | Eh |
| Final Gibbs free energy | -2021.27582434 | Eh |
Report data
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