GENERAL INFO
| Title: | Y_position,_Me_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438334 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22GdN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.431248 |
| C1 | C54 | 1.498555 |
| C1 | C2 | 1.398571 |
| C2 | C4 | 1.411351 |
| C2 | H11 | 1.095774 |
| C3 | C5 | 1.425771 |
| C3 | C7 | 1.437289 |
| C4 | N6 | 1.338394 |
| C4 | C19 | 1.509394 |
| C5 | C10 | 1.449178 |
| C5 | N6 | 1.350836 |
| N6 | Gd41 | 2.552755 |
| C7 | C8 | 1.377101 |
| C7 | H12 | 1.096820 |
| C8 | H13 | 1.096732 |
| C8 | C9 | 1.436812 |
| C9 | C14 | 1.430849 |
| C9 | C10 | 1.425568 |
| C10 | N15 | 1.348774 |
| C14 | C17 | 1.398177 |
| C14 | C58 | 1.498941 |
| N15 | C16 | 1.336909 |
| N15 | Gd41 | 2.592020 |
| C16 | C21 | 1.509669 |
| C16 | C17 | 1.413544 |
| C17 | H18 | 1.094723 |
| C19 | N23 | 1.340464 |
| C19 | O20 | 1.267015 |
| O20 | Gd41 | 2.457219 |
| C21 | O22 | 1.267301 |
| C21 | N24 | 1.342484 |
| O22 | Gd41 | 2.435110 |
| N23 | C29 | 1.461378 |
| N23 | C25 | 1.461861 |
| N24 | C33 | 1.462358 |
| N24 | C37 | 1.462095 |
| C25 | H26 | 1.106914 |
| C25 | H28 | 1.104850 |
| C25 | H27 | 1.100137 |
| C29 | H31 | 1.104000 |
| C29 | H32 | 1.107793 |
| C29 | H30 | 1.100358 |
| C33 | H35 | 1.107105 |
| C33 | H36 | 1.104305 |
| C33 | H34 | 1.100380 |
| C37 | H39 | 1.104365 |
| C37 | H40 | 1.100078 |
| C37 | H38 | 1.107704 |
| Gd41 | O53 | 2.576244 |
| Gd41 | O52 | 2.567728 |
| Gd41 | O48 | 2.541680 |
| Gd41 | O49 | 2.572554 |
| Gd41 | O44 | 2.530228 |
| Gd41 | O45 | 2.541927 |
| N42 | O44 | 1.279953 |
| N42 | O43 | 1.232061 |
| N42 | O45 | 1.278340 |
| N46 | O49 | 1.275778 |
| N46 | O47 | 1.233336 |
| N46 | O48 | 1.279891 |
| N50 | O53 | 1.276100 |
| N50 | O52 | 1.278454 |
| N50 | O51 | 1.234990 |
| C54 | H57 | 1.102230 |
| C54 | H55 | 1.107938 |
| C54 | H56 | 1.107882 |
| C58 | H61 | 1.102348 |
| C58 | H60 | 1.107810 |
| C58 | H59 | 1.108077 |
Solvation input
| CPCM Dielectric | -0.09753862Eh |
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 |
| Gd | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2018.62768453 | Eh |
| Nuclear Repulsion | 5051.76717238 | Eh |
| Electronic Energy | -7070.39485691 | Eh |
| One Electron Energy | -12834.19248944 | Eh |
| Two Electron Energy | 5763.79763254 | Eh |
| Potential Energy | -3992.85332355 | Eh |
| Kinetic Energy | 1974.22563902 | Eh |
| Virial Ratio | 2.02249087 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.62128 | 13.79230 | 0.17103 |
| y | -156.49088 | 146.56495 | -9.92592 |
| z | -46.86079 | 44.39960 | -2.46119 |
| μ [Debye] | 25.99735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2018.62768453 | Eh |
| Dispersion correction | -0.091961 | Eh |
| Final Single Point Energy | -2018.71964553 | Eh |
| CPCM Dielectric | -0.09753862 | Eh |
| Nuclear Repulsion | 5051.76717238 | Eh |
| Zero point vibrational energy | 0.43075008 | Eh |
| Total enthalpy | -2018.24747509 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06945364 | Eh |
| Rotational entropy | 0.01778112 | Eh |
| Translational entropy | 0.02161434 | Eh |
| Final entropy | 0.1088491 | Eh |
| Final Gibbs free energy | -2018.35632419 | Eh |
Report data
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