GENERAL INFO
| Title: | Y_position,_OMe_group,_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438368 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22EuN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.403742 |
| C1 | C3 | 1.435102 |
| C1 | O59 | 1.335553 |
| C2 | H11 | 1.093192 |
| C2 | C4 | 1.408451 |
| C3 | C7 | 1.432225 |
| C3 | C5 | 1.421339 |
| C4 | N6 | 1.339246 |
| C4 | C19 | 1.510696 |
| C5 | N6 | 1.353970 |
| C5 | C10 | 1.447077 |
| N6 | Eu41 | 2.556161 |
| C7 | H12 | 1.096501 |
| C7 | C8 | 1.379079 |
| C8 | C9 | 1.431860 |
| C8 | H13 | 1.096464 |
| C9 | C14 | 1.434443 |
| C9 | C10 | 1.421490 |
| C10 | N15 | 1.352003 |
| C14 | O54 | 1.336693 |
| C14 | C17 | 1.402969 |
| N15 | C16 | 1.337704 |
| N15 | Eu41 | 2.595498 |
| C16 | C21 | 1.511036 |
| C16 | C17 | 1.410874 |
| C17 | H18 | 1.092033 |
| C19 | N23 | 1.340704 |
| C19 | O20 | 1.266701 |
| O20 | Eu41 | 2.474194 |
| C21 | O22 | 1.267031 |
| C21 | N24 | 1.342726 |
| O22 | Eu41 | 2.451509 |
| N23 | C29 | 1.461508 |
| N23 | C25 | 1.462132 |
| N24 | C33 | 1.462568 |
| N24 | C37 | 1.462274 |
| C25 | H26 | 1.107067 |
| C25 | H28 | 1.104724 |
| C25 | H27 | 1.100169 |
| C29 | H31 | 1.104017 |
| C29 | H32 | 1.107784 |
| C29 | H30 | 1.100314 |
| C33 | H34 | 1.100342 |
| C33 | H35 | 1.107237 |
| C33 | H36 | 1.104263 |
| C37 | H39 | 1.104300 |
| C37 | H40 | 1.100113 |
| C37 | H38 | 1.107709 |
| Eu41 | N46 | 3.002308 |
| Eu41 | N50 | 3.020590 |
| Eu41 | O53 | 2.595986 |
| Eu41 | O52 | 2.580502 |
| Eu41 | O48 | 2.555379 |
| Eu41 | O49 | 2.584476 |
| Eu41 | O44 | 2.545962 |
| Eu41 | N42 | 2.982548 |
| Eu41 | O45 | 2.556879 |
| N42 | O44 | 1.279830 |
| N42 | O43 | 1.232470 |
| N42 | O45 | 1.278256 |
| N46 | O48 | 1.279763 |
| N46 | O49 | 1.275605 |
| N46 | O47 | 1.233818 |
| N50 | O53 | 1.275640 |
| N50 | O52 | 1.278604 |
| N50 | O51 | 1.235500 |
| O54 | C55 | 1.438339 |
| C55 | H56 | 1.106849 |
| C55 | H58 | 1.100139 |
| C55 | H57 | 1.107004 |
| O59 | C60 | 1.438783 |
| C60 | H63 | 1.100088 |
| C60 | H62 | 1.106839 |
| C60 | H61 | 1.106803 |
Solvation input
| CPCM Dielectric | -0.10252330Eh |
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 |
| Eu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2168.22011417 | Eh |
| Nuclear Repulsion | 5469.91233074 | Eh |
| Electronic Energy | -7638.13244491 | Eh |
| One Electron Energy | -13874.86022806 | Eh |
| Two Electron Energy | 6236.72778315 | Eh |
| Potential Energy | -4291.18592430 | Eh |
| Kinetic Energy | 2122.96581013 | Eh |
| Virial Ratio | 2.02131655 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.36434 | 10.60839 | 0.24406 |
| y | -170.20975 | 160.47243 | -9.73732 |
| z | -51.08913 | 48.68913 | -2.39999 |
| μ [Debye] | 25.49854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2168.22011417 | Eh |
| Dispersion correction | -0.09159953 | Eh |
| Final Single Point Energy | -2168.3117137 | Eh |
| CPCM Dielectric | -0.1025233 | Eh |
| Nuclear Repulsion | 5469.91233074 | Eh |
| Zero point vibrational energy | 0.44029619 | Eh |
| Total enthalpy | -2167.82788068 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07362518 | Eh |
| Rotational entropy | 0.01798358 | Eh |
| Translational entropy | 0.02166785 | Eh |
| Final entropy | 0.11327661 | Eh |
| Final Gibbs free energy | -2167.94115729 | Eh |
Report data
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