GENERAL INFO
| Title: | X_position,_OMe_group,_Yb_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438767 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H22N7O13Yb |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.416555 |
| C1 | C2 | 1.392023 |
| C1 | H53 | 1.096909 |
| C2 | H11 | 1.094823 |
| C2 | C4 | 1.415729 |
| C3 | C5 | 1.424401 |
| C3 | C7 | 1.446941 |
| C4 | C17 | 1.508878 |
| C4 | N6 | 1.339312 |
| C5 | C10 | 1.444984 |
| C5 | N6 | 1.347339 |
| N6 | Yb39 | 2.489818 |
| C7 | C8 | 1.392786 |
| C7 | O59 | 1.361813 |
| C8 | C9 | 1.446087 |
| C8 | O54 | 1.362020 |
| C9 | C10 | 1.424306 |
| C9 | C12 | 1.416732 |
| C10 | N13 | 1.344643 |
| C12 | H52 | 1.096914 |
| C12 | C15 | 1.391986 |
| N13 | C14 | 1.337485 |
| N13 | Yb39 | 2.525183 |
| C14 | C19 | 1.509170 |
| C14 | C15 | 1.417199 |
| C15 | H16 | 1.094321 |
| C17 | O18 | 1.267398 |
| C17 | N21 | 1.340259 |
| O18 | Yb39 | 2.377753 |
| C19 | N22 | 1.341508 |
| C19 | O20 | 1.267347 |
| O20 | Yb39 | 2.367237 |
| N21 | C23 | 1.461997 |
| N21 | C27 | 1.461718 |
| N22 | C35 | 1.462228 |
| N22 | C31 | 1.462189 |
| C23 | H24 | 1.107013 |
| C23 | H26 | 1.104594 |
| C23 | H25 | 1.100382 |
| C27 | H28 | 1.100260 |
| C27 | H29 | 1.104094 |
| C27 | H30 | 1.107657 |
| C31 | H33 | 1.107123 |
| C31 | H34 | 1.104133 |
| C31 | H32 | 1.100614 |
| C35 | H38 | 1.100047 |
| C35 | H37 | 1.104432 |
| C35 | H36 | 1.107593 |
| Yb39 | N48 | 2.929363 |
| Yb39 | O51 | 2.472592 |
| Yb39 | O50 | 2.526514 |
| Yb39 | O42 | 2.468541 |
| Yb39 | N40 | 2.899505 |
| Yb39 | O43 | 2.474736 |
| Yb39 | O47 | 2.537259 |
| Yb39 | N44 | 2.933970 |
| Yb39 | O46 | 2.469506 |
| N40 | O42 | 1.277570 |
| N40 | O43 | 1.278447 |
| N40 | O41 | 1.232329 |
| N44 | O45 | 1.233405 |
| N44 | O47 | 1.273653 |
| N44 | O46 | 1.280646 |
| N48 | O50 | 1.275060 |
| N48 | O49 | 1.233981 |
| N48 | O51 | 1.279361 |
| O54 | C55 | 1.443409 |
| C55 | H57 | 1.107656 |
| C55 | H58 | 1.107402 |
| C55 | H56 | 1.102242 |
| O59 | C60 | 1.443592 |
| C60 | H61 | 1.107580 |
| C60 | H63 | 1.107429 |
| C60 | H62 | 1.102180 |
Solvation input
| CPCM Dielectric | -0.09828250Eh |
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 |
| Yb | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2172.28299401 | Eh |
| Nuclear Repulsion | 5541.48055689 | Eh |
| Electronic Energy | -7713.76355090 | Eh |
| One Electron Energy | -14023.71886747 | Eh |
| Two Electron Energy | 6309.95531657 | Eh |
| Potential Energy | -4297.30081709 | Eh |
| Kinetic Energy | 2125.01782308 | Eh |
| Virial Ratio | 2.02224225 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -138.16703 | 132.42079 | -5.74624 |
| y | -166.32770 | 159.36381 | -6.96389 |
| z | 0.52103 | -0.03507 | 0.48596 |
| μ [Debye] | 22.98202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2172.28299401 | Eh |
| Dispersion correction | -0.09320187 | Eh |
| Final Single Point Energy | -2172.37619589 | Eh |
| CPCM Dielectric | -0.0982825 | Eh |
| Nuclear Repulsion | 5541.48055689 | Eh |
| Zero point vibrational energy | 0.43927437 | Eh |
| Total enthalpy | -2171.89308777 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07421931 | Eh |
| Rotational entropy | 0.01795238 | Eh |
| Translational entropy | 0.0217087 | Eh |
| Final entropy | 0.11388039 | Eh |
| Final Gibbs free energy | -2172.00696816 | Eh |
Report data
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