GENERAL INFO
| Title: | tetra-Me_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467210 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.437453 |
| C1 | C64 | 1.505579 |
| C1 | C2 | 1.400894 |
| C2 | H51 | 1.096144 |
| C2 | C4 | 1.405764 |
| C3 | C5 | 1.429425 |
| C3 | C7 | 1.456506 |
| C4 | N6 | 1.338778 |
| C4 | C15 | 1.506378 |
| C5 | N6 | 1.350347 |
| C5 | C10 | 1.451147 |
| N6 | Tb37 | 2.531183 |
| C7 | C60 | 1.507897 |
| C7 | C8 | 1.397428 |
| C8 | C9 | 1.454890 |
| C8 | C56 | 1.508719 |
| C9 | C10 | 1.428851 |
| C9 | C11 | 1.436779 |
| C10 | N12 | 1.348095 |
| C11 | C14 | 1.400350 |
| C11 | C52 | 1.506080 |
| N12 | C13 | 1.337734 |
| N12 | Tb37 | 2.567049 |
| C13 | C17 | 1.505770 |
| C13 | C14 | 1.407669 |
| C14 | H50 | 1.095493 |
| C15 | N19 | 1.341260 |
| C15 | O16 | 1.267308 |
| O16 | Tb37 | 2.423424 |
| C17 | N20 | 1.342958 |
| C17 | O18 | 1.267473 |
| O18 | Tb37 | 2.409750 |
| N19 | C25 | 1.461210 |
| N19 | C21 | 1.461623 |
| N20 | C33 | 1.461744 |
| N20 | C29 | 1.462119 |
| C21 | H23 | 1.100189 |
| C21 | H24 | 1.104748 |
| C21 | H22 | 1.107003 |
| C25 | H27 | 1.104040 |
| C25 | H28 | 1.107727 |
| C25 | H26 | 1.100372 |
| C29 | H30 | 1.100329 |
| C29 | H32 | 1.104439 |
| C29 | H31 | 1.107105 |
| C33 | H35 | 1.104616 |
| C33 | H36 | 1.100061 |
| C33 | H34 | 1.107659 |
| Tb37 | O44 | 2.529538 |
| Tb37 | O49 | 2.551803 |
| Tb37 | O48 | 2.565382 |
| Tb37 | O45 | 2.573694 |
| Tb37 | O40 | 2.531476 |
| Tb37 | O41 | 2.535429 |
| N38 | O40 | 1.278074 |
| N38 | O39 | 1.233692 |
| N38 | O41 | 1.277914 |
| N42 | O44 | 1.279961 |
| N42 | O45 | 1.274429 |
| N42 | O43 | 1.234421 |
| N46 | O49 | 1.277492 |
| N46 | O48 | 1.276972 |
| N46 | O47 | 1.234927 |
| C52 | H53 | 1.104464 |
| C52 | H55 | 1.102746 |
| C52 | H54 | 1.107782 |
| C56 | H58 | 1.104651 |
| C56 | H57 | 1.098224 |
| C56 | H59 | 1.108390 |
| C60 | H63 | 1.099752 |
| C60 | H62 | 1.102880 |
| C60 | H61 | 1.108465 |
| C64 | H67 | 1.104215 |
| C64 | H65 | 1.102692 |
| C64 | H66 | 1.107400 |
Solvation input
| CPCM Dielectric | -0.10116553Eh |
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 |
| Tb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2097.66601884 | Eh |
| Nuclear Repulsion | 5503.00978606 | Eh |
| Electronic Energy | -7600.67580491 | Eh |
| One Electron Energy | -13841.29583726 | Eh |
| Two Electron Energy | 6240.62003236 | Eh |
| Potential Energy | -4149.55619952 | Eh |
| Kinetic Energy | 2051.89018067 | Eh |
| Virial Ratio | 2.02230911 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.36960 | -8.82589 | 1.54371 |
| y | -203.94299 | 193.57002 | -10.37298 |
| z | -64.12466 | 61.41530 | -2.70935 |
| μ [Debye] | 27.53159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2097.66601884 | Eh |
| Dispersion correction | -0.09985089 | Eh |
| Final Single Point Energy | -2097.76586973 | Eh |
| CPCM Dielectric | -0.10116553 | Eh |
| Nuclear Repulsion | 5503.00978606 | Eh |
| Zero point vibrational energy | 0.48380303 | Eh |
| Total enthalpy | -2097.23734684 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07543814 | Eh |
| Rotational entropy | 0.01793674 | Eh |
| Translational entropy | 0.02167378 | Eh |
| Final entropy | 0.11504866 | Eh |
| Final Gibbs free energy | -2097.3523955 | Eh |
Report data
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