GENERAL INFO
| Title: | tetra-Me_Eu_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467163 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C22H26EuN7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400603 |
| C1 | C3 | 1.437444 |
| C1 | C64 | 1.505600 |
| C2 | H51 | 1.096296 |
| C2 | C4 | 1.405561 |
| C3 | C5 | 1.429940 |
| C3 | C7 | 1.456284 |
| C4 | N6 | 1.338807 |
| C4 | C15 | 1.506427 |
| C5 | N6 | 1.350686 |
| C5 | C10 | 1.451732 |
| N6 | Eu37 | 2.558761 |
| C7 | C60 | 1.507910 |
| C7 | C8 | 1.397179 |
| C8 | C9 | 1.454667 |
| C8 | C56 | 1.508748 |
| C9 | C11 | 1.436699 |
| C9 | C10 | 1.429305 |
| C10 | N12 | 1.348624 |
| C11 | C52 | 1.506069 |
| C11 | C14 | 1.400006 |
| N12 | C13 | 1.337903 |
| N12 | Eu37 | 2.594439 |
| C13 | C17 | 1.505761 |
| C13 | C14 | 1.407539 |
| C14 | H50 | 1.095621 |
| C15 | N19 | 1.341233 |
| C15 | O16 | 1.267202 |
| O16 | Eu37 | 2.448399 |
| C17 | N20 | 1.343048 |
| C17 | O18 | 1.267503 |
| O18 | Eu37 | 2.434856 |
| N19 | C25 | 1.461116 |
| N19 | C21 | 1.461641 |
| N20 | C33 | 1.461664 |
| N20 | C29 | 1.462265 |
| C21 | H23 | 1.100194 |
| C21 | H24 | 1.104827 |
| C21 | H22 | 1.106942 |
| C25 | H27 | 1.104116 |
| C25 | H28 | 1.107719 |
| C25 | H26 | 1.100350 |
| C29 | H30 | 1.100317 |
| C29 | H32 | 1.104460 |
| C29 | H31 | 1.107075 |
| C33 | H35 | 1.104636 |
| C33 | H36 | 1.100077 |
| C33 | H34 | 1.107674 |
| Eu37 | O44 | 2.554619 |
| Eu37 | N46 | 3.015524 |
| Eu37 | O49 | 2.580751 |
| Eu37 | O48 | 2.586059 |
| Eu37 | N42 | 3.005150 |
| Eu37 | O45 | 2.591954 |
| Eu37 | O40 | 2.554244 |
| Eu37 | N38 | 2.987526 |
| Eu37 | O41 | 2.559925 |
| N38 | O40 | 1.278824 |
| N38 | O39 | 1.233536 |
| N38 | O41 | 1.277922 |
| N42 | O44 | 1.279942 |
| N42 | O45 | 1.274982 |
| N42 | O43 | 1.234370 |
| N46 | O49 | 1.277232 |
| N46 | O48 | 1.277661 |
| N46 | O47 | 1.234969 |
| C52 | H55 | 1.102713 |
| C52 | H53 | 1.104497 |
| C52 | H54 | 1.107788 |
| C56 | H58 | 1.104675 |
| C56 | H57 | 1.098209 |
| C56 | H59 | 1.108383 |
| C60 | H63 | 1.099758 |
| C60 | H62 | 1.102885 |
| C60 | H61 | 1.108453 |
| C64 | H67 | 1.104233 |
| C64 | H65 | 1.102666 |
| C64 | H66 | 1.107392 |
Solvation input
| CPCM Dielectric | -0.10120688Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| Eu | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2096.48813587 | Eh |
| Nuclear Repulsion | 5483.49427593 | Eh |
| Electronic Energy | -7579.98241180 | Eh |
| One Electron Energy | -13800.21110023 | Eh |
| Two Electron Energy | 6220.22868842 | Eh |
| Potential Energy | -4147.80196745 | Eh |
| Kinetic Energy | 2051.31383159 | Eh |
| Virial Ratio | 2.02202213 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.91039 | -6.51762 | 1.39277 |
| y | -199.93728 | 189.40158 | -10.53570 |
| z | -62.66172 | 59.94013 | -2.72159 |
| μ [Debye] | 27.88432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2096.48813587 | Eh |
| Dispersion correction | -0.09958168 | Eh |
| Final Single Point Energy | -2096.58771755 | Eh |
| CPCM Dielectric | -0.10120688 | Eh |
| Nuclear Repulsion | 5483.49427593 | Eh |
| Zero point vibrational energy | 0.48357255 | Eh |
| Total enthalpy | -2096.05931024 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07579376 | Eh |
| Rotational entropy | 0.01794691 | Eh |
| Translational entropy | 0.02166007 | Eh |
| Final entropy | 0.11540074 | Eh |
| Final Gibbs free energy | -2096.17471097 | Eh |
Report data
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