GENERAL INFO
| Title: | Y_position,_CN_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438196 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16LuN9O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C54 | 1.433728 |
| C1 | C3 | 1.429100 |
| C1 | C2 | 1.400434 |
| C2 | H11 | 1.094205 |
| C2 | C4 | 1.412379 |
| C3 | C7 | 1.434718 |
| C3 | C5 | 1.424891 |
| C4 | N6 | 1.337994 |
| C4 | C19 | 1.511689 |
| C5 | N6 | 1.346499 |
| C5 | C10 | 1.447156 |
| N6 | Lu41 | 2.499413 |
| C7 | H12 | 1.098144 |
| C7 | C8 | 1.377044 |
| C8 | H13 | 1.097985 |
| C8 | C9 | 1.434284 |
| C9 | C10 | 1.424293 |
| C9 | C14 | 1.429294 |
| C10 | N15 | 1.343653 |
| C14 | C17 | 1.400518 |
| C14 | C56 | 1.433612 |
| N15 | C16 | 1.335644 |
| N15 | Lu41 | 2.546733 |
| C16 | C21 | 1.511940 |
| C16 | C17 | 1.414307 |
| C17 | H18 | 1.093635 |
| C19 | N23 | 1.338286 |
| C19 | O20 | 1.265462 |
| O20 | Lu41 | 2.367416 |
| C21 | O22 | 1.265435 |
| C21 | N24 | 1.339740 |
| O22 | Lu41 | 2.352417 |
| N23 | C29 | 1.462155 |
| N23 | C25 | 1.462361 |
| N24 | C33 | 1.462691 |
| N24 | C37 | 1.462895 |
| C25 | H28 | 1.104195 |
| C25 | H26 | 1.107050 |
| C25 | H27 | 1.100293 |
| C29 | H32 | 1.107572 |
| C29 | H31 | 1.103722 |
| C29 | H30 | 1.100325 |
| C33 | H36 | 1.103821 |
| C33 | H34 | 1.100720 |
| C33 | H35 | 1.107174 |
| C37 | H40 | 1.100022 |
| C37 | H39 | 1.104108 |
| C37 | H38 | 1.107493 |
| Lu41 | O49 | 2.517552 |
| Lu41 | O53 | 2.461812 |
| Lu41 | O52 | 2.497586 |
| Lu41 | O48 | 2.455454 |
| Lu41 | O45 | 2.458794 |
| Lu41 | O44 | 2.446615 |
| N42 | O45 | 1.279559 |
| N42 | O43 | 1.230512 |
| N42 | O44 | 1.278419 |
| N46 | O49 | 1.275202 |
| N46 | O47 | 1.231316 |
| N46 | O48 | 1.281283 |
| N50 | O53 | 1.278742 |
| N50 | O52 | 1.276989 |
| N50 | O51 | 1.232654 |
| C54 | N55 | 1.171550 |
| C56 | N57 | 1.171602 |
Solvation input
| CPCM Dielectric | -0.09754245Eh |
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 |
| Lu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2128.38065944 | Eh |
| Nuclear Repulsion | 5297.91850173 | Eh |
| Electronic Energy | -7426.29916117 | Eh |
| One Electron Energy | -13469.30138139 | Eh |
| Two Electron Energy | 6043.00222022 | Eh |
| Potential Energy | -4209.71481966 | Eh |
| Kinetic Energy | 2081.33416022 | Eh |
| Virial Ratio | 2.02260401 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.82512 | 5.90992 | 0.08480 |
| y | -158.68961 | 153.74529 | -4.94432 |
| z | -48.27635 | 47.25676 | -1.01959 |
| μ [Debye] | 12.83369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2128.38065944 | Eh |
| Dispersion correction | -0.08991812 | Eh |
| Final Single Point Energy | -2128.47057756 | Eh |
| CPCM Dielectric | -0.09754245 | Eh |
| Nuclear Repulsion | 5297.91850173 | Eh |
| Zero point vibrational energy | 0.37424832 | Eh |
| Total enthalpy | -2128.054656 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07002839 | Eh |
| Rotational entropy | 0.01791336 | Eh |
| Translational entropy | 0.02169313 | Eh |
| Final entropy | 0.10963489 | Eh |
| Final Gibbs free energy | -2128.16429088 | Eh |
Report data
This HTML file
