GENERAL INFO
| Title: | Y_position,_OMe_group,_Tb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/445958 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Tb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O59 | 1.335557 |
| C1 | C3 | 1.435064 |
| C1 | C2 | 1.404006 |
| C2 | H11 | 1.093138 |
| C2 | C4 | 1.408568 |
| C3 | C7 | 1.432453 |
| C3 | C5 | 1.420890 |
| C4 | N6 | 1.339073 |
| C4 | C19 | 1.510518 |
| C5 | N6 | 1.353763 |
| C5 | C10 | 1.446386 |
| N6 | Tb41 | 2.530622 |
| C7 | H12 | 1.096516 |
| C7 | C8 | 1.379311 |
| C8 | C9 | 1.432001 |
| C8 | H13 | 1.096487 |
| C9 | C14 | 1.434440 |
| C9 | C10 | 1.421065 |
| C10 | N15 | 1.351390 |
| C14 | O54 | 1.336707 |
| C14 | C17 | 1.403291 |
| N15 | C16 | 1.337427 |
| N15 | Tb41 | 2.570988 |
| C16 | C21 | 1.510989 |
| C16 | C17 | 1.411000 |
| C17 | H18 | 1.091939 |
| C19 | N23 | 1.340697 |
| C19 | O20 | 1.266553 |
| O20 | Tb41 | 2.450837 |
| C21 | O22 | 1.266917 |
| C21 | N24 | 1.342750 |
| O22 | Tb41 | 2.428009 |
| N23 | C29 | 1.461455 |
| N23 | C25 | 1.462065 |
| N24 | C37 | 1.462268 |
| N24 | C33 | 1.462467 |
| C25 | H26 | 1.107079 |
| C25 | H28 | 1.104703 |
| C25 | H27 | 1.100042 |
| C29 | H31 | 1.103946 |
| C29 | H32 | 1.107798 |
| C29 | H30 | 1.100420 |
| C33 | H35 | 1.107281 |
| C33 | H36 | 1.104192 |
| C33 | H34 | 1.100381 |
| C37 | H39 | 1.104360 |
| C37 | H40 | 1.100046 |
| C37 | H38 | 1.107680 |
| Tb41 | O53 | 2.570822 |
| Tb41 | O52 | 2.558699 |
| Tb41 | O48 | 2.529934 |
| Tb41 | O49 | 2.564632 |
| Tb41 | O45 | 2.530961 |
| Tb41 | O44 | 2.519753 |
| N42 | O43 | 1.232402 |
| N42 | O45 | 1.278051 |
| N42 | O44 | 1.279653 |
| N46 | O48 | 1.279816 |
| N46 | O47 | 1.233761 |
| N46 | O49 | 1.275250 |
| N50 | O53 | 1.275415 |
| N50 | O52 | 1.278359 |
| N50 | O51 | 1.235445 |
| O54 | C55 | 1.438075 |
| C55 | H56 | 1.106906 |
| C55 | H58 | 1.100156 |
| C55 | H57 | 1.107055 |
| O59 | C60 | 1.438643 |
| C60 | H62 | 1.106909 |
| C60 | H63 | 1.100088 |
| C60 | H61 | 1.106781 |
Solvation input
| CPCM Dielectric | -0.10250679Eh |
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 |
| Tb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2169.39775475 | Eh |
| Nuclear Repulsion | 5488.00672231 | Eh |
| Electronic Energy | -7657.40447707 | Eh |
| One Electron Energy | -13913.09523605 | Eh |
| Two Electron Energy | 6255.69075898 | Eh |
| Potential Energy | -4292.94230355 | Eh |
| Kinetic Energy | 2123.54454880 | Eh |
| Virial Ratio | 2.02159277 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.36582 | 8.74818 | 0.38236 |
| y | -173.94205 | 164.32092 | -9.62113 |
| z | -52.95982 | 50.54779 | -2.41203 |
| μ [Debye] | 25.23049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2169.39775475 | Eh |
| Dispersion correction | -0.09183406 | Eh |
| Final Single Point Energy | -2169.48958881 | Eh |
| CPCM Dielectric | -0.10250679 | Eh |
| Nuclear Repulsion | 5488.00672231 | Eh |
| Zero point vibrational energy | 0.44038783 | Eh |
| Total enthalpy | -2169.0057118 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0735338 | Eh |
| Rotational entropy | 0.01797415 | Eh |
| Translational entropy | 0.02168148 | Eh |
| Final entropy | 0.11318942 | Eh |
| Final Gibbs free energy | -2169.11890123 | Eh |
Report data
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