GENERAL INFO
| Title: | X_position,_CN_group,_Gd_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445974 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16GdN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416154 |
| C1 | H53 | 1.098137 |
| C1 | C2 | 1.389757 |
| C2 | H11 | 1.095101 |
| C2 | C4 | 1.414959 |
| C3 | C7 | 1.446030 |
| C3 | C5 | 1.424384 |
| C4 | C17 | 1.512004 |
| C4 | N6 | 1.338672 |
| C5 | C10 | 1.448773 |
| C5 | N6 | 1.347249 |
| N6 | Gd39 | 2.586904 |
| C7 | C8 | 1.399449 |
| C7 | C54 | 1.430135 |
| C8 | C56 | 1.430096 |
| C8 | C9 | 1.445642 |
| C9 | C10 | 1.424348 |
| C9 | C12 | 1.416174 |
| C10 | N13 | 1.344689 |
| C12 | C15 | 1.389799 |
| C12 | H52 | 1.098102 |
| N13 | Gd39 | 2.623363 |
| N13 | C14 | 1.336743 |
| C14 | C19 | 1.512427 |
| C14 | C15 | 1.416373 |
| C15 | H16 | 1.094445 |
| C17 | O18 | 1.265816 |
| C17 | N21 | 1.338167 |
| O18 | Gd39 | 2.453325 |
| C19 | N22 | 1.339666 |
| C19 | O20 | 1.265960 |
| O20 | Gd39 | 2.433357 |
| N21 | C27 | 1.462157 |
| N21 | C23 | 1.462546 |
| N22 | C35 | 1.462816 |
| N22 | C31 | 1.462907 |
| C23 | H24 | 1.106737 |
| C23 | H25 | 1.100296 |
| C23 | H26 | 1.104490 |
| C27 | H29 | 1.103741 |
| C27 | H30 | 1.107598 |
| C27 | H28 | 1.100264 |
| C31 | H34 | 1.104198 |
| C31 | H32 | 1.100382 |
| C31 | H33 | 1.106855 |
| C35 | H37 | 1.104134 |
| C35 | H36 | 1.107460 |
| C35 | H38 | 1.100041 |
| Gd39 | O46 | 2.529402 |
| Gd39 | O51 | 2.555742 |
| Gd39 | O50 | 2.552377 |
| Gd39 | O42 | 2.520070 |
| Gd39 | O43 | 2.532351 |
| Gd39 | O47 | 2.561051 |
| N40 | O41 | 1.230475 |
| N40 | O42 | 1.280510 |
| N40 | O43 | 1.279520 |
| N44 | O46 | 1.281224 |
| N44 | O45 | 1.231328 |
| N44 | O47 | 1.276813 |
| N48 | O49 | 1.233004 |
| N48 | O50 | 1.279149 |
| N48 | O51 | 1.277574 |
| C54 | N55 | 1.172163 |
| C56 | N57 | 1.172165 |
Solvation input
| CPCM Dielectric | -0.09994977Eh |
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 | -2124.29736755 | Eh |
| Nuclear Repulsion | 5238.07819342 | Eh |
| Electronic Energy | -7362.37556097 | Eh |
| One Electron Energy | -13343.06903918 | Eh |
| Two Electron Energy | 5980.69347821 | Eh |
| Potential Energy | -4203.51686716 | Eh |
| Kinetic Energy | 2079.21949961 | Eh |
| Virial Ratio | 2.02168019 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -121.55481 | 117.96558 | -3.58923 |
| y | -113.59411 | 110.27167 | -3.32244 |
| z | 0.88705 | -0.33960 | 0.54745 |
| μ [Debye] | 12.50939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.29736755 | Eh |
| Dispersion correction | -0.09103543 | Eh |
| Final Single Point Energy | -2124.38840298 | Eh |
| CPCM Dielectric | -0.09994977 | Eh |
| Nuclear Repulsion | 5238.07819342 | Eh |
| Zero point vibrational energy | 0.37352763 | Eh |
| Total enthalpy | -2123.97278565 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07122876 | Eh |
| Rotational entropy | 0.01795323 | Eh |
| Translational entropy | 0.02165849 | Eh |
| Final entropy | 0.11084048 | Eh |
| Final Gibbs free energy | -2124.08362614 | Eh |
Report data
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