GENERAL INFO
| Title: | X_position,_OMe_group,_Tm_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438770 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Tm |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416523 |
| C1 | C2 | 1.391881 |
| C1 | H53 | 1.096904 |
| C2 | H11 | 1.094851 |
| C2 | C4 | 1.415676 |
| C3 | C5 | 1.424549 |
| C3 | C7 | 1.446831 |
| C4 | C17 | 1.508819 |
| C4 | N6 | 1.339134 |
| C5 | C10 | 1.445169 |
| C5 | N6 | 1.347330 |
| N6 | Tm39 | 2.498051 |
| C7 | C8 | 1.392663 |
| C7 | O59 | 1.361813 |
| C8 | C9 | 1.445995 |
| C8 | O54 | 1.362003 |
| C9 | C10 | 1.424477 |
| C9 | C12 | 1.416702 |
| C10 | N13 | 1.344701 |
| C12 | H52 | 1.096912 |
| C12 | C15 | 1.391842 |
| N13 | C14 | 1.337396 |
| N13 | Tm39 | 2.533696 |
| C14 | C19 | 1.509031 |
| C14 | C15 | 1.417133 |
| C15 | H16 | 1.094339 |
| C17 | O18 | 1.267305 |
| C17 | N21 | 1.340300 |
| O18 | Tm39 | 2.388393 |
| C19 | N22 | 1.341606 |
| C19 | O20 | 1.267212 |
| O20 | Tm39 | 2.376828 |
| N21 | C27 | 1.461682 |
| N21 | C23 | 1.461974 |
| N22 | C35 | 1.462165 |
| N22 | C31 | 1.462180 |
| C23 | H26 | 1.104612 |
| C23 | H25 | 1.100357 |
| C23 | H24 | 1.107008 |
| C27 | H28 | 1.100260 |
| C27 | H29 | 1.104079 |
| C27 | H30 | 1.107651 |
| C31 | H33 | 1.107113 |
| C31 | H34 | 1.104146 |
| C31 | H32 | 1.100602 |
| C35 | H38 | 1.100033 |
| C35 | H37 | 1.104440 |
| C35 | H36 | 1.107586 |
| Tm39 | O51 | 2.486098 |
| Tm39 | O50 | 2.532894 |
| Tm39 | O42 | 2.478477 |
| Tm39 | O43 | 2.484625 |
| Tm39 | O47 | 2.542454 |
| Tm39 | O46 | 2.480836 |
| N40 | O42 | 1.277842 |
| N40 | O43 | 1.278484 |
| N40 | O41 | 1.232331 |
| N44 | O45 | 1.233378 |
| N44 | O47 | 1.274048 |
| N44 | O46 | 1.280525 |
| N48 | O49 | 1.234025 |
| N48 | O50 | 1.275496 |
| N48 | O51 | 1.279126 |
| O54 | C55 | 1.443411 |
| C55 | H57 | 1.107654 |
| C55 | H58 | 1.107395 |
| C55 | H56 | 1.102238 |
| O59 | C60 | 1.443586 |
| C60 | H61 | 1.107582 |
| C60 | H63 | 1.107422 |
| C60 | H62 | 1.102178 |
Solvation input
| CPCM Dielectric | -0.09839664Eh |
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 | -2171.70171830 | Eh |
| Nuclear Repulsion | 5534.19262706 | Eh |
| Electronic Energy | -7705.89434536 | Eh |
| One Electron Energy | -14008.15310393 | Eh |
| Two Electron Energy | 6302.25875857 | Eh |
| Potential Energy | -4296.42016395 | Eh |
| Kinetic Energy | 2124.71844565 | Eh |
| Virial Ratio | 2.02211271 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -136.72675 | 130.90722 | -5.81953 |
| y | -163.31396 | 156.33390 | -6.98006 |
| z | 0.46100 | 0.04536 | 0.50635 |
| μ [Debye] | 23.13519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2171.7017183 | Eh |
| Dispersion correction | -0.09303653 | Eh |
| Final Single Point Energy | -2171.79475483 | Eh |
| CPCM Dielectric | -0.09839664 | Eh |
| Nuclear Repulsion | 5534.19262706 | Eh |
| Zero point vibrational energy | 0.43923567 | Eh |
| Total enthalpy | -2171.31166795 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07425862 | Eh |
| Rotational entropy | 0.01795559 | Eh |
| Translational entropy | 0.02170083 | Eh |
| Final entropy | 0.11391504 | Eh |
| Final Gibbs free energy | -2171.42558298 | Eh |
Report data
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