GENERAL INFO
| Title: | Y_position,_OMe_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438356 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22ErN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335605 |
| C1 | C3 | 1.434843 |
| C1 | C2 | 1.404361 |
| C2 | C4 | 1.408894 |
| C2 | H11 | 1.092702 |
| C3 | C7 | 1.432706 |
| C3 | C5 | 1.420299 |
| C4 | N6 | 1.339127 |
| C4 | C19 | 1.510940 |
| C5 | N6 | 1.353231 |
| C5 | C10 | 1.445555 |
| N6 | Er41 | 2.488304 |
| C7 | H12 | 1.096542 |
| C7 | C8 | 1.379620 |
| C8 | C9 | 1.432267 |
| C8 | H13 | 1.096513 |
| C9 | C14 | 1.434476 |
| C9 | C10 | 1.420498 |
| C10 | N15 | 1.350596 |
| C14 | O54 | 1.336781 |
| C14 | C17 | 1.403745 |
| N15 | Er41 | 2.529191 |
| N15 | C16 | 1.337099 |
| C16 | C21 | 1.511073 |
| C16 | C17 | 1.411175 |
| C17 | H18 | 1.091797 |
| C19 | N23 | 1.340890 |
| C19 | O20 | 1.266722 |
| O20 | Er41 | 2.411433 |
| C21 | O22 | 1.266954 |
| C21 | N24 | 1.342495 |
| O22 | Er41 | 2.394337 |
| N23 | C29 | 1.461563 |
| N23 | C25 | 1.462049 |
| N24 | C33 | 1.462293 |
| N24 | C37 | 1.462396 |
| C25 | H26 | 1.107200 |
| C25 | H28 | 1.104522 |
| C25 | H27 | 1.099977 |
| C29 | H31 | 1.103910 |
| C29 | H32 | 1.107800 |
| C29 | H30 | 1.100455 |
| C33 | H36 | 1.104136 |
| C33 | H34 | 1.100401 |
| C33 | H35 | 1.107359 |
| C37 | H40 | 1.100051 |
| C37 | H39 | 1.104324 |
| C37 | H38 | 1.107671 |
| Er41 | O53 | 2.524115 |
| Er41 | O52 | 2.537023 |
| Er41 | O48 | 2.495901 |
| Er41 | O49 | 2.548595 |
| Er41 | O44 | 2.488478 |
| Er41 | O45 | 2.498126 |
| N42 | O44 | 1.278461 |
| N42 | O43 | 1.232806 |
| N42 | O45 | 1.277769 |
| N46 | O48 | 1.279946 |
| N46 | O47 | 1.234276 |
| N46 | O49 | 1.273805 |
| N50 | O53 | 1.276382 |
| N50 | O52 | 1.276797 |
| N50 | O51 | 1.235342 |
| O54 | C55 | 1.438180 |
| C55 | H56 | 1.106897 |
| C55 | H58 | 1.100150 |
| C55 | H57 | 1.107025 |
| O59 | C60 | 1.438722 |
| C60 | H62 | 1.106910 |
| C60 | H63 | 1.100087 |
| C60 | H61 | 1.106784 |
Solvation input
| CPCM Dielectric | -0.10265709Eh |
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 |
| Er | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2171.14823660 | Eh |
| Nuclear Repulsion | 5516.39388649 | Eh |
| Electronic Energy | -7687.54212309 | Eh |
| One Electron Energy | -13972.87296363 | Eh |
| Two Electron Energy | 6285.33084055 | Eh |
| Potential Energy | -4295.58106915 | Eh |
| Kinetic Energy | 2124.43283255 | Eh |
| Virial Ratio | 2.02198959 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.62233 | 4.36149 | 0.73916 |
| y | -177.59222 | 168.25720 | -9.33502 |
| z | -54.62814 | 52.24750 | -2.38065 |
| μ [Debye] | 24.55914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2171.1482366 | Eh |
| Dispersion correction | -0.0919026 | Eh |
| Final Single Point Energy | -2171.2401392 | Eh |
| CPCM Dielectric | -0.10265709 | Eh |
| Nuclear Repulsion | 5516.39388649 | Eh |
| Zero point vibrational energy | 0.44064408 | Eh |
| Total enthalpy | -2170.75612116 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07334259 | Eh |
| Rotational entropy | 0.01795875 | Eh |
| Translational entropy | 0.02169761 | Eh |
| Final entropy | 0.11299895 | Eh |
| Final Gibbs free energy | -2170.86912011 | Eh |
Report data
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