GENERAL INFO
| Title: | X_position,_OMe_group,_Dy_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438776 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22DyN7O13 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416458 |
| C1 | C2 | 1.391440 |
| C1 | H53 | 1.096889 |
| C2 | H11 | 1.094980 |
| C2 | C4 | 1.415455 |
| C3 | C5 | 1.425192 |
| C3 | C7 | 1.446587 |
| C4 | C17 | 1.509027 |
| C4 | N6 | 1.339275 |
| C5 | C10 | 1.446262 |
| C5 | N6 | 1.347954 |
| N6 | Dy39 | 2.534734 |
| C7 | C8 | 1.392136 |
| C7 | O59 | 1.361880 |
| C8 | C9 | 1.445783 |
| C8 | O54 | 1.362016 |
| C9 | C10 | 1.425146 |
| C9 | C12 | 1.416581 |
| C10 | N13 | 1.345372 |
| C12 | H52 | 1.096882 |
| C12 | C15 | 1.391371 |
| N13 | C14 | 1.337761 |
| N13 | Dy39 | 2.571428 |
| C14 | C19 | 1.509020 |
| C14 | C15 | 1.416965 |
| C15 | H16 | 1.094414 |
| C17 | O18 | 1.267204 |
| C17 | N21 | 1.340408 |
| O18 | Dy39 | 2.423034 |
| C19 | N22 | 1.341814 |
| C19 | O20 | 1.267217 |
| O20 | Dy39 | 2.408424 |
| N21 | C27 | 1.461593 |
| N21 | C23 | 1.461976 |
| N22 | C35 | 1.462137 |
| N22 | C31 | 1.462233 |
| C23 | H26 | 1.104638 |
| C23 | H25 | 1.100319 |
| C23 | H24 | 1.107000 |
| C27 | H28 | 1.100266 |
| C27 | H29 | 1.104086 |
| C27 | H30 | 1.107658 |
| C31 | H33 | 1.107085 |
| C31 | H34 | 1.104152 |
| C31 | H32 | 1.100586 |
| C35 | H38 | 1.099991 |
| C35 | H37 | 1.104470 |
| C35 | H36 | 1.107585 |
| Dy39 | O51 | 2.526285 |
| Dy39 | O50 | 2.552412 |
| Dy39 | O42 | 2.507307 |
| Dy39 | O43 | 2.517534 |
| Dy39 | O47 | 2.559675 |
| Dy39 | O46 | 2.513564 |
| N40 | O42 | 1.279021 |
| N40 | O43 | 1.278335 |
| N40 | O41 | 1.232213 |
| N44 | O45 | 1.233243 |
| N44 | O47 | 1.275141 |
| N44 | O46 | 1.280252 |
| N48 | O50 | 1.276877 |
| N48 | O49 | 1.234013 |
| N48 | O51 | 1.278463 |
| O54 | C55 | 1.443476 |
| C55 | H57 | 1.107647 |
| C55 | H58 | 1.107364 |
| C55 | H56 | 1.102232 |
| O59 | C60 | 1.443632 |
| C60 | H61 | 1.107593 |
| C60 | H63 | 1.107393 |
| C60 | H62 | 1.102172 |
Solvation input
| CPCM Dielectric | -0.09847209Eh |
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 |
| Dy | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2169.95433677 | Eh |
| Nuclear Repulsion | 5508.31705851 | Eh |
| Electronic Energy | -7678.27139528 | Eh |
| One Electron Energy | -13953.42976471 | Eh |
| Two Electron Energy | 6275.15836943 | Eh |
| Potential Energy | -4293.76053575 | Eh |
| Kinetic Energy | 2123.80619899 | Eh |
| Virial Ratio | 2.02172898 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -136.80945 | 130.73778 | -6.07167 |
| y | -159.68001 | 152.65795 | -7.02206 |
| z | 0.32305 | 0.24114 | 0.56419 |
| μ [Debye] | 23.63912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2169.95433677 | Eh |
| Dispersion correction | -0.09368844 | Eh |
| Final Single Point Energy | -2170.04802521 | Eh |
| CPCM Dielectric | -0.09847209 | Eh |
| Nuclear Repulsion | 5508.31705851 | Eh |
| Zero point vibrational energy | 0.43899867 | Eh |
| Total enthalpy | -2169.56507179 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07452258 | Eh |
| Rotational entropy | 0.01796932 | Eh |
| Translational entropy | 0.02168842 | Eh |
| Final entropy | 0.11418031 | Eh |
| Final Gibbs free energy | -2169.6792521 | Eh |
Report data
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