GENERAL INFO
| Title: | X_position,_CN_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438385 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16N9O11Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416066 |
| C1 | H53 | 1.098131 |
| C1 | C2 | 1.390600 |
| C2 | H11 | 1.094560 |
| C2 | C4 | 1.415439 |
| C3 | C7 | 1.446542 |
| C3 | C5 | 1.423146 |
| C4 | C17 | 1.512717 |
| C4 | N6 | 1.338779 |
| C5 | C10 | 1.447278 |
| C5 | N6 | 1.346486 |
| N6 | Yb39 | 2.499977 |
| C7 | C8 | 1.400085 |
| C7 | C54 | 1.430022 |
| C8 | C56 | 1.430031 |
| C8 | C9 | 1.446058 |
| C9 | C10 | 1.423122 |
| C9 | C12 | 1.416059 |
| C10 | N13 | 1.343797 |
| C12 | C15 | 1.390610 |
| C12 | H52 | 1.098080 |
| N13 | C14 | 1.336807 |
| N13 | Yb39 | 2.541806 |
| C14 | C19 | 1.513606 |
| C14 | C15 | 1.417016 |
| C15 | H16 | 1.093747 |
| C17 | N21 | 1.338456 |
| C17 | O18 | 1.266198 |
| O18 | Yb39 | 2.380470 |
| C19 | N22 | 1.340066 |
| C19 | O20 | 1.265926 |
| O20 | Yb39 | 2.362334 |
| N21 | C27 | 1.462204 |
| N21 | C23 | 1.462329 |
| N22 | C31 | 1.462905 |
| N22 | C35 | 1.463036 |
| C23 | H24 | 1.106880 |
| C23 | H26 | 1.104372 |
| C23 | H25 | 1.100288 |
| C27 | H29 | 1.103795 |
| C27 | H30 | 1.107600 |
| C27 | H28 | 1.100174 |
| C31 | H33 | 1.107036 |
| C31 | H32 | 1.100584 |
| C31 | H34 | 1.103888 |
| C35 | H36 | 1.107489 |
| C35 | H38 | 1.100053 |
| C35 | H37 | 1.104211 |
| Yb39 | N48 | 2.915607 |
| Yb39 | O51 | 2.465364 |
| Yb39 | O50 | 2.505949 |
| Yb39 | O43 | 2.468927 |
| Yb39 | N40 | 2.891820 |
| Yb39 | O42 | 2.458765 |
| Yb39 | N44 | 2.929868 |
| Yb39 | O47 | 2.527251 |
| Yb39 | O46 | 2.470051 |
| N40 | O43 | 1.279034 |
| N40 | O42 | 1.278404 |
| N40 | O41 | 1.231132 |
| N44 | O45 | 1.231909 |
| N44 | O47 | 1.274785 |
| N44 | O46 | 1.281063 |
| N48 | O49 | 1.232543 |
| N48 | O50 | 1.276671 |
| N48 | O51 | 1.279474 |
| C54 | N55 | 1.172167 |
| C56 | N57 | 1.172166 |
Solvation input
| CPCM Dielectric | -0.10012348Eh |
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 |
| Yb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2127.80017346 | Eh |
| Nuclear Repulsion | 5291.00699048 | Eh |
| Electronic Energy | -7418.80716394 | Eh |
| One Electron Energy | -13454.89837960 | Eh |
| Two Electron Energy | 6036.09121566 | Eh |
| Potential Energy | -4208.81833127 | Eh |
| Kinetic Energy | 2081.01815781 | Eh |
| Virial Ratio | 2.02248035 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -119.80184 | 117.15314 | -2.64870 |
| y | -126.36365 | 122.87479 | -3.48886 |
| z | 0.69782 | -0.15309 | 0.54473 |
| μ [Debye] | 11.21980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2127.80017346 | Eh |
| Dispersion correction | -0.08978254 | Eh |
| Final Single Point Energy | -2127.889956 | Eh |
| CPCM Dielectric | -0.10012348 | Eh |
| Nuclear Repulsion | 5291.00699048 | Eh |
| Zero point vibrational energy | 0.37433355 | Eh |
| Total enthalpy | -2127.47394112 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06994124 | Eh |
| Rotational entropy | 0.01792589 | Eh |
| Translational entropy | 0.0216894 | Eh |
| Final entropy | 0.10955653 | Eh |
| Final Gibbs free energy | -2127.58349764 | Eh |
Report data
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