GENERAL INFO
| Title: | X_position,_Me_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438746 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.392072 |
| C1 | H53 | 1.096053 |
| C1 | C3 | 1.419431 |
| C2 | H11 | 1.094958 |
| C2 | C4 | 1.412844 |
| C3 | C7 | 1.455363 |
| C3 | C5 | 1.424737 |
| C4 | C17 | 1.508603 |
| C4 | N6 | 1.339539 |
| C5 | C10 | 1.445234 |
| C5 | N6 | 1.348974 |
| N6 | Tb39 | 2.537437 |
| C7 | C8 | 1.394223 |
| C7 | C58 | 1.504655 |
| C8 | C9 | 1.454700 |
| C8 | C54 | 1.504673 |
| C9 | C12 | 1.419361 |
| C9 | C10 | 1.424664 |
| C10 | N13 | 1.346875 |
| C12 | H52 | 1.096032 |
| C12 | C15 | 1.391822 |
| N13 | C14 | 1.338298 |
| N13 | Tb39 | 2.573582 |
| C14 | C19 | 1.508858 |
| C14 | C15 | 1.414501 |
| C15 | H16 | 1.094155 |
| C17 | O18 | 1.267558 |
| C17 | N21 | 1.341007 |
| O18 | Tb39 | 2.435575 |
| C19 | O20 | 1.267595 |
| C19 | N22 | 1.342570 |
| O20 | Tb39 | 2.415960 |
| N21 | C27 | 1.461613 |
| N21 | C23 | 1.461959 |
| N22 | C31 | 1.462270 |
| N22 | C35 | 1.462448 |
| C23 | H26 | 1.104630 |
| C23 | H25 | 1.100218 |
| C23 | H24 | 1.107030 |
| C27 | H29 | 1.103988 |
| C27 | H28 | 1.100256 |
| C27 | H30 | 1.107792 |
| C31 | H33 | 1.107109 |
| C31 | H34 | 1.104253 |
| C31 | H32 | 1.100480 |
| C35 | H36 | 1.107665 |
| C35 | H38 | 1.100114 |
| C35 | H37 | 1.104349 |
| Tb39 | O46 | 2.533738 |
| Tb39 | O51 | 2.546573 |
| Tb39 | O50 | 2.561436 |
| Tb39 | O42 | 2.522001 |
| Tb39 | O43 | 2.530931 |
| Tb39 | O47 | 2.569818 |
| N40 | O41 | 1.232672 |
| N40 | O42 | 1.279220 |
| N40 | O43 | 1.278057 |
| N44 | O46 | 1.279815 |
| N44 | O47 | 1.275165 |
| N44 | O45 | 1.233701 |
| N48 | O49 | 1.234409 |
| N48 | O50 | 1.277334 |
| N48 | O51 | 1.277846 |
| C54 | H56 | 1.108605 |
| C54 | H57 | 1.107772 |
| C54 | H55 | 1.098726 |
| C58 | H59 | 1.108605 |
| C58 | H61 | 1.107772 |
| C58 | H60 | 1.098730 |
Solvation input
| CPCM Dielectric | -0.09665657Eh |
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 |
| Tb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2019.20861425 | Eh |
| Nuclear Repulsion | 5059.50967220 | Eh |
| Electronic Energy | -7078.71828645 | Eh |
| One Electron Energy | -12850.50783072 | Eh |
| Two Electron Energy | 5771.78954427 | Eh |
| Potential Energy | -3993.70849522 | Eh |
| Kinetic Energy | 1974.49988097 | Eh |
| Virial Ratio | 2.02264307 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.10818 | 114.05102 | -6.05716 |
| y | -126.53051 | 118.64457 | -7.88594 |
| z | 0.25461 | 0.36868 | 0.62328 |
| μ [Debye] | 25.32449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2019.20861425 | Eh |
| Dispersion correction | -0.09072858 | Eh |
| Final Single Point Energy | -2019.29934284 | Eh |
| CPCM Dielectric | -0.09665657 | Eh |
| Nuclear Repulsion | 5059.5096722 | Eh |
| Zero point vibrational energy | 0.43104844 | Eh |
| Total enthalpy | -2018.82703592 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06902958 | Eh |
| Rotational entropy | 0.01778614 | Eh |
| Translational entropy | 0.02161776 | Eh |
| Final entropy | 0.10843348 | Eh |
| Final Gibbs free energy | -2018.9354694 | Eh |
Report data
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