GENERAL INFO
| Title: | Y_position,_OMe_group,_Lu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438350 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22LuN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.434750 |
| C1 | C2 | 1.404870 |
| C1 | O54 | 1.335763 |
| C2 | H11 | 1.092240 |
| C2 | C4 | 1.409490 |
| C3 | C5 | 1.419497 |
| C3 | C7 | 1.432908 |
| C4 | N6 | 1.338930 |
| C4 | C19 | 1.511858 |
| C5 | N6 | 1.352378 |
| C5 | C10 | 1.444980 |
| N6 | Lu41 | 2.447550 |
| C7 | H12 | 1.096557 |
| C7 | C8 | 1.380022 |
| C8 | C9 | 1.432603 |
| C8 | H13 | 1.096522 |
| C9 | C10 | 1.419725 |
| C9 | C14 | 1.434625 |
| C10 | N15 | 1.350191 |
| C14 | O59 | 1.336760 |
| C14 | C17 | 1.404332 |
| N15 | C16 | 1.336912 |
| N15 | Lu41 | 2.483521 |
| C16 | C21 | 1.511695 |
| C16 | C17 | 1.411332 |
| C17 | H18 | 1.091682 |
| C19 | N23 | 1.340992 |
| C19 | O20 | 1.267219 |
| O20 | Lu41 | 2.374904 |
| C21 | N24 | 1.342289 |
| C21 | O22 | 1.266973 |
| O22 | Lu41 | 2.364185 |
| N23 | C29 | 1.461884 |
| N23 | C25 | 1.462004 |
| N24 | C37 | 1.462630 |
| N24 | C33 | 1.462069 |
| C25 | H27 | 1.100118 |
| C25 | H26 | 1.107355 |
| C25 | H28 | 1.104262 |
| C29 | H31 | 1.103841 |
| C29 | H32 | 1.107813 |
| C29 | H30 | 1.100395 |
| C33 | H36 | 1.104050 |
| C33 | H34 | 1.100434 |
| C33 | H35 | 1.107478 |
| C37 | H40 | 1.100286 |
| C37 | H39 | 1.104033 |
| C37 | H38 | 1.107746 |
| Lu41 | O53 | 2.470636 |
| Lu41 | O52 | 2.528048 |
| Lu41 | O48 | 2.466656 |
| Lu41 | O49 | 2.559111 |
| Lu41 | O44 | 2.469622 |
| Lu41 | O45 | 2.471555 |
| N42 | O44 | 1.276911 |
| N42 | O43 | 1.233480 |
| N42 | O45 | 1.277641 |
| N46 | O47 | 1.235220 |
| N46 | O49 | 1.271248 |
| N46 | O48 | 1.280830 |
| N50 | O53 | 1.279007 |
| N50 | O52 | 1.274151 |
| N50 | O51 | 1.234963 |
| O54 | C55 | 1.438532 |
| C55 | H56 | 1.106864 |
| C55 | H58 | 1.100108 |
| C55 | H57 | 1.106899 |
| O59 | C60 | 1.438199 |
| C60 | H61 | 1.106861 |
| C60 | H63 | 1.100145 |
| C60 | H62 | 1.107003 |
Solvation input
| CPCM Dielectric | -0.10310871Eh |
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 | -2172.89299318 | Eh |
| Nuclear Repulsion | 5542.49813610 | Eh |
| Electronic Energy | -7715.39112928 | Eh |
| One Electron Energy | -14028.01934854 | Eh |
| Two Electron Energy | 6312.62821926 | Eh |
| Potential Energy | -4298.26291283 | Eh |
| Kinetic Energy | 2125.36991965 | Eh |
| Virial Ratio | 2.02235991 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.04257 | 0.08994 | 1.13251 |
| y | -180.45206 | 171.43970 | -9.01236 |
| z | -55.28451 | 52.90308 | -2.38143 |
| μ [Debye] | 23.86806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2172.89299318 | Eh |
| Dispersion correction | -0.09287607 | Eh |
| Final Single Point Energy | -2172.98586925 | Eh |
| CPCM Dielectric | -0.10310871 | Eh |
| Nuclear Repulsion | 5542.4981361 | Eh |
| Zero point vibrational energy | 0.44098003 | Eh |
| Total enthalpy | -2172.50167518 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0728076 | Eh |
| Rotational entropy | 0.01794419 | Eh |
| Translational entropy | 0.02171237 | Eh |
| Final entropy | 0.11246416 | Eh |
| Final Gibbs free energy | -2172.61413933 | Eh |
Report data
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