GENERAL INFO
| Title: | X_position,_CN_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438396 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416125 |
| C1 | H53 | 1.098132 |
| C1 | C2 | 1.389864 |
| C2 | H11 | 1.094967 |
| C2 | C4 | 1.415087 |
| C3 | C7 | 1.446090 |
| C3 | C5 | 1.424163 |
| C4 | C17 | 1.512236 |
| C4 | N6 | 1.338721 |
| C5 | C10 | 1.448566 |
| C5 | N6 | 1.347138 |
| N6 | Tb39 | 2.568929 |
| C7 | C8 | 1.399554 |
| C7 | C54 | 1.430119 |
| C8 | C56 | 1.430092 |
| C8 | C9 | 1.445692 |
| C9 | C10 | 1.424097 |
| C9 | C12 | 1.416161 |
| C10 | N13 | 1.344566 |
| C12 | C15 | 1.389913 |
| C12 | H52 | 1.098096 |
| N13 | Tb39 | 2.606621 |
| N13 | C14 | 1.336784 |
| C14 | C19 | 1.512590 |
| C14 | C15 | 1.416502 |
| C15 | H16 | 1.094323 |
| C17 | O18 | 1.265964 |
| C17 | N21 | 1.338325 |
| O18 | Tb39 | 2.439175 |
| C19 | N22 | 1.339756 |
| C19 | O20 | 1.266032 |
| O20 | Tb39 | 2.420142 |
| N21 | C27 | 1.462049 |
| N21 | C23 | 1.462488 |
| N22 | C35 | 1.462872 |
| N22 | C31 | 1.462828 |
| C23 | H24 | 1.106815 |
| C23 | H25 | 1.100270 |
| C23 | H26 | 1.104435 |
| C27 | H29 | 1.103874 |
| C27 | H30 | 1.107578 |
| C27 | H28 | 1.100146 |
| C31 | H34 | 1.104176 |
| C31 | H32 | 1.100400 |
| C31 | H33 | 1.106872 |
| C35 | H37 | 1.104092 |
| C35 | H36 | 1.107481 |
| C35 | H38 | 1.100079 |
| Tb39 | O46 | 2.518412 |
| Tb39 | O51 | 2.539505 |
| Tb39 | O50 | 2.543565 |
| Tb39 | O42 | 2.508527 |
| Tb39 | O43 | 2.520888 |
| Tb39 | O47 | 2.552636 |
| N40 | O41 | 1.230653 |
| N40 | O42 | 1.280208 |
| N40 | O43 | 1.279363 |
| N44 | O46 | 1.281130 |
| N44 | O45 | 1.231406 |
| N44 | O47 | 1.276575 |
| N48 | O49 | 1.232946 |
| N48 | O50 | 1.278615 |
| N48 | O51 | 1.277918 |
| C54 | N55 | 1.172163 |
| C56 | N57 | 1.172163 |
Solvation input
| CPCM Dielectric | -0.10010557Eh |
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 | -2124.88602306 | Eh |
| Nuclear Repulsion | 5248.09979774 | Eh |
| Electronic Energy | -7372.98582080 | Eh |
| One Electron Energy | -13364.13407413 | Eh |
| Two Electron Energy | 5991.14825334 | Eh |
| Potential Energy | -4204.39521370 | Eh |
| Kinetic Energy | 2079.50919064 | Eh |
| Virial Ratio | 2.02182093 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.18029 | 116.78385 | -3.39643 |
| y | -115.26100 | 111.89157 | -3.36943 |
| z | 0.66120 | -0.10144 | 0.55976 |
| μ [Debye] | 12.24348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.88602306 | Eh |
| Dispersion correction | -0.08936841 | Eh |
| Final Single Point Energy | -2124.97539147 | Eh |
| CPCM Dielectric | -0.10010557 | Eh |
| Nuclear Repulsion | 5248.09979774 | Eh |
| Zero point vibrational energy | 0.37366965 | Eh |
| Total enthalpy | -2124.55971145 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07096554 | Eh |
| Rotational entropy | 0.01794773 | Eh |
| Translational entropy | 0.02166181 | Eh |
| Final entropy | 0.11057508 | Eh |
| Final Gibbs free energy | -2124.67028653 | Eh |
Report data
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